triangle PDBeMotif: 4i4g  
  coner Sequences coner   coner 3D motifs coner   coner Ligand environment coner   coner Ligand bonds coner
   
coner
   Search  |  PDB header search  |  Upload PDB file  |  Molecule binding  |  Pair bonds  |  Motif binding  |  3D environment  |  Motif inclusion  
coner
AstexViewer TM
Download original PDB file
Download xml file
Download structure factors file
Enzyme   1.14.13   1.14.13.   1.14.13.157   1.14.13.32   1.14.13.67
Classification oxidoreductase/oxidoreductase inhibitor    | release date: Tue, Nov 27, 2012
Title crystal structure of cyp3a4 ligated to oxazole-substituted desoxyritonavir
Authors I.F.SEVRIOUKOVA, T.L.POULOS
Method X-RAY DIFFRACTION (resolution: 2.72Å)
PDBe Citation   
Small molecules:    search HEM HEM binding statistics HEM   search Z8Z Z8Z binding statistics Z8Z
Ligand bond colours:   *  covalent   *  ionic   *  hydrogen   *  electrostatic   *  van-der-waals   *  plane-atom   *  plane-plane   *  undefined  - Click here to show 5Å bonds
Chain A sequence:
MAYLYGTHSHGLFKKLGIPGPTPLPFLGNILSYHKGFCMFDMECHKKYGKVWGFYDGQQPVLAITDPDMIKTVLVKECYS
VFTNRRPFGPVGFMKSAISIAEDEEWKRLRSLLSPTFTSGKLKEMVPIIAQYGDVLVRNLRREAETGKPVTLKDVFGAYS
MDVITSTSFGVNIDSLNNPQDPFVENTKKLLRFDFLDPFFLSITVFPFLIPILEVLNICVFPREVTNFLRKSVKRMKESR
LEDTQKHRVDFLQLMIDSQNSKETESHKALSDLELVAQSIIFIFAGYETTSSVLSFIMYELATHPDVQQKLQEEIDAVLP
NKAPPTYDTVLQMEYLDMVVNETLRLFPIAMRLERVCKKDVEINGMFIPKGVVVMIPSYALHRDPKYWTEPEKFLPERFS
KKNKDNIDPYIYTPFGSGPRNCIGMRFALMNMKLALIRVLQNFSFKPCKETQIPLKLSLGGLLQPEKPVVLKVESRDGTV
SGAHHHH
Residue colours:  hydrophilic   hydrophobic   intermediate 
Assembly 1     View the assembly/model: ( JMolViewer Download PDB file RasMol script viewer AstexViewer™@MSD-EBI )
Motif search   chain:    Sequence numbers: 
   Using:   φ/ψ    residues code    secondary structures   
 coordinates of:  Cαs Side-chain
 
      View the fragment: rasmol script JMol viewer
chain A : CYTOCHROME P450 3A4
member of: GENE3D:searchG3DSA_1.10.630.10PANTHER:searchPTHR24302PFAM:searchPF00067PRINTS:searchEP450II/searchEP450IICYP3A/searchP450PROSITE PATTERNS:searchPS00086, SUPERFAMILY:searchSSF48264UniProt:searchP08684
JMol viewer RasMol script viewer  Z8Z 602A  ..                                                 *                            ** *          **                                                                                         ** *          *                *                       ..Z8Z ..             ..            *  **   *                                                                                                                                                                                           
JMol viewer RasMol script viewer  HEM 601A  ..                                                 |                            *| |         **|     *   *                                                                               || |          |                |                       ..HEM ..             ..            |* |*   *   *                                                       **  * *                                                          ****  *****  *    *                                            
sec str:  ...hhhhhhhhhh...........hhhhhhhhhhhhhhhhhhhhh.eeeeee..eeeeee.hhhhhhhhhh...............hhhhhhh....hhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhh..eehhhhhhhhhhhhhhhhhhh...hhhhh..hhhhhhhhh.........hhhhhhhh..hhhhhhhh.......hhhhhhhhhhhhhhhhhhhh.... ....hhhhhhhhhh......hhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhh......hhhhhhhhhhhhhhhhhhhhhh.....eeee....ee....ee....eeeehhhhhh............hhhhhh................hhhhh..hhhhhhhhhhhhhhhhhh.eeee.......................eeeeee.
sequence :  ..THSHGLFKKLGIPGPTPLPFLGNILSYHKGFCMFDMECHKKYGKVWGFYDGQQPVLAITDPDMIKTVLVKECYSVFTNRRPFGPVGFMKSAISIAEDEEWKRLRSLLSPTFTSGKLKEMVPIIAQYGDVLVRNLRREAETGKPVTLKDVFGAYSMDVITSTSFGVNIDSLNNPQDPFVENTKKLLRFDFLDPFFLSITVFPFLIPILEVLNICVFPREVTNFLRKSVKRMKESRLEDT... ..RVDFLQLMIDSQN..ALSDLELVAQSIIFIFAGYETTSSVLSFIMYELATHPDVQQKLQEEIDAVLPNKAPPTYDTVLQMEYLDMVVNETLRLFPIAMRLERVCKKDVEINGMFIPKGVVVMIPSYALHRDPKYWTEPEKFLPERFSKKNKDNIDPYIYTPFGSGPRNCIGMRFALMNMKLALIRVLQNFSFKPCKETQIPLKLSLGGLLQPEKPVVLKVESR
seq num:  ..27        37        47        57        67        77        87        97        107       117       127       137       147       157       167       177       187       197       207       217       227       237       247       257     ... ..268          ..289       299       309       319       329       339       349       359       369       379       389       399       409       419       429       439       449       459       469       479       489     
search RasMol script viewer Motif-ligand binding stats  ASN_GLYCOSYLATION ..      || |||      | |||  ||  |                    | |     || | | |     ||   | |        |  ||||||  | |   |       | ||  ||  |  || ||   |  || | |  | ||      ||| ||| | | |||| |  | |   | | | ||  | |  ||   |  |     | || |          | ||   || |||..PS00001..     |  ||   ..  || |||       || |||       | ||| |  |                       |  |       ^***|  | |                  |  |       || |||  ||| || |||||| |||  ||||||  |      | |    |          | ^***| |  |             | |         
search RasMol script viewer Motif-ligand binding stats  PKC_PHOSPHO_SITE ..      || |||      | |||  ||  |                    | |     || | | |     ||   ^**        |  ||||||  | |   |       ^**|  ||  |  || ||   |  || ^**  ^**|      ||| ||| | | |||| |  | |   ^** | ||  | |  ||   |  |     | || |          ^**|   || ||^..PS00005..     |  ||   ..  || |||       || |||       | ||| |  |                       |  |         ^**  | |                  |  |       || |||  ||| || |||||^**||  ||||||  |      | |    |          |  |^** |  |             | |         
search RasMol script viewer Motif-ligand binding stats  CK2_PHOSPHO_SITE ..      || |||      | |||  ||  |                    | |     ^*** | |     ||   |          |  ||^***  | |   |          |  ||  |  || ||   |  || | |  ^***      ||| ||| | | |||| |  | |   |   | ||  | |  ||   |  |     | || |             |   ^***| ..PS00006..     |  ||   ..  ^***||       || |||       | ||| ^***                       |  |              | |                  |  |       || |||  |^***| ||||||  ||  ||||||  |      | |    |          |  |    |  |             | |         
search RasMol script viewer Motif-ligand binding stats  TYR_PHOSPHO_SITE ..      || |||      | |||  ||  |                    | |      | | | |     ||   |          |  || |||  | |   |          |  ||  |  || ||   |  || | |            ||| ||| | | |||| |  | |   |   | ||  | |  ||   |  |     | || |             |   ||  | ..PS00007..     |  ||   ..   |  ||       || |||       | ||| |                          |  |              | |                  |  |       || |||  | |  | ||||||  |********^  |      | |    |          |  |    |  |             | |         
search RasMol script viewer Motif-ligand binding stats  MYRISTYL ..      || |||      | |^*****  |                    | |      | | | |     ||   |          |  || |||  | |   |          |  ||  |  || ||   |  || | |            ||| ||| | | |||| |  | |   |   | ||  | |  ||   |  |     | || |             |   ||  | ..PS00008..     |  ||   ..   |  ||       || |||       | ||| |                          |  |              | |                  |  |       || |||  | |  | ||||||  ||  ||||||  |      | ^*****          |  |    |  |             | |         
search RasMol script viewer Motif-ligand binding stats  CYTOCHROME_P450 ..      || |||      | | |  ||  |                    | |      | | | |     ||   |          |  || |||  | |   |          |  ||  |  || ||   |  || | |            ||| ||| | | |||| |  | |   |   | ||  | |  ||   |  |     | || |             |   ||  | ..PS00086..     |  ||   ..   |  ||       || |||       | ||| |                          |  |              | |                  |  |       || |||  | |  | ||||||  ||  ||||||  *******^**               |  |    |  |             | |         
search RasMol script viewer Motif-ligand binding stats  alphabetamotif ..      || |||      | | |  ||  |                    | |      | | | |     ||   |          |  || |||  | |   |          *****  ********   ***** | |            ||| ||| | | |||| |  | |   |   | ||  | *****   |  |     | || |             |   ||  | ..alphabetamotif..     *****   ..   *****       || |||       ***** |                          |  |              | |                  |  |       || |||  | |  | |||||*****  |*****                           |  |    |  |             | |         
search RasMol script viewer Motif-ligand binding stats  asxmotif ..      || |||      | | |  ||  |                    | |      ***** |     ||   |          |  || |||  | |   |          |  |   |  |  |    |  |  | |            ||| ||| | | |||| |  | |   |   | ||  | |  |    |  |     | || |             |   ||  | ..asxmotif..     |  |    ..   |  |        || |||       | ||  |                          |  |              | |                  |  |       || |||  | |  | ||||||  ||  |*****                           |  |    |  |             | |         
search RasMol script viewer Motif-ligand binding stats  asxturn ..      || |||      | | |  ||  |                    | |        |   |     ||   |          |  || |||  | |   |          |  |   |  |  |    |  |  | |            ||| ||| | | |||| |  ***   |   | ||  ***  |    |  |     | || |             |   ||  | ..asxturn..     |  |    ..   |  |        || |||       | ||  |                          |  |              | |                  |  |       || |||  | |  | ||||||  ||  |***||                           |  |    |  |             | |         
search RasMol script viewer Motif-ligand binding stats  betaturn ..      |****|      | | ********                    | |        |   |     ||   |          *******|**** |   |          ****   *******    ****  | |            ||| ||| | | |||| |    |   |   | ||  | ****    ****     | || |             |   ||  | ..betaturn..     ****    ..   ****        ****||       ****  |                          |  |              | |                  |  |       ****||  | |  | *********|  |****|                           |  |    |  |             | |         
search RasMol script viewer Motif-ligand binding stats  gammaturn ..      |  | |      ***                             | |        |   |     ||   |          |  ||  |     |   |                                  | |            ||| ||| | | |||| |    |   |   | ||  |                  | || |             |   ||  | ..gammaturn..             ..                |  ||         |   |                          |  |              | |                  |  |        |  ||  | |  |   |  |   |  | |  |                           |  |    |  |             | |         
search RasMol script viewer Motif-ligand binding stats  nest ..      |  ***                                      | |        |   |     ||   |          |  ||  |     |   |                                  ***            ||| ||| *** **** |    |   |   | ||  |                  ***| |             |   ||  | ..nest..             ..                |  ||         |   |                          |  |              | |                  |  |        |  ||  | |  |   |  |   |  | |  |                           |  |    |  |             | |         
search RasMol script viewer Motif-ligand binding stats  niche ..      |    |                                      ***        |   |     ||   |          ********     |   |                                                 ||| |||       ****    |   |   *******                     ***             |   |**** ..niche..             ..                |  ||         |   |                          ****              ***                  ****        ******** ****   ****   **** ****                           ****    ****             ***         
search RasMol script viewer Motif-ligand binding stats  schellmannloop ..      ******                                                 |   |     ||   |                       |   |                                                 ||| |||               |   |                                               |   |     ..schellmannloop..             ..                |  ||         |   |                                                                                                |   |                                                                        
search RasMol script viewer Motif-ligand binding stats  stmotif ..                                                             |   |     ||   |                       |   |                                                 ||| |||               |   |                                               |   |     ..stmotif..             ..                |  ||         |   |                                                                                                *****                                                                        
search RasMol script viewer Motif-ligand binding stats  ststaple ..                                                             *****     ******                       *****                                                 *******               *****                                               *****     ..ststaple..             ..                *****         *****                                                                                                                                                                             
search RasMol script viewer Motif-ligand binding stats  Catalytic site ..                                                                                                                                                                                                                                              ..REP00000..             ..                   **                                                                                                                                                                                           

Assembly 2     View the assembly/model: ( JMolViewer Download PDB file RasMol script viewer AstexViewer™@MSD-EBI )
Motif search   chain:    Sequence numbers: 
   Using:   φ/ψ    residues code    secondary structures   
 coordinates of:  Cαs Side-chain
 
      View the fragment: rasmol script JMol viewer
chain A : CYTOCHROME P450 3A4
member of: GENE3D:searchG3DSA_1.10.630.10PANTHER:searchPTHR24302PFAM:searchPF00067PRINTS:searchEP450II/searchEP450IICYP3A/searchP450PROSITE PATTERNS:searchPS00086, SUPERFAMILY:searchSSF48264UniProt:searchP08684
JMol viewer RasMol script viewer  Z8Z 602A  ..                                                 *                            ** *          **                                                                                         ** *          *                *                       ..Z8Z ..             ..            *  **   *                                                                                                                                                                                           
JMol viewer RasMol script viewer  HEM 601A  ..                                                 |                            *| |         **|     *   *                                                                               || |          |                |                       ..HEM ..             ..            |* |*   *   *                                                       **  * *                                                          ****  *****  *    *                                            
sec str:  ...hhhhhhhhhh...........hhhhhhhhhhhhhhhhhhhhh.eeeeee..eeeeee.hhhhhhhhhh...............hhhhhhh....hhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhh..eehhhhhhhhhhhhhhhhhhh...hhhhh..hhhhhhhhh.........hhhhhhhh..hhhhhhhh.......hhhhhhhhhhhhhhhhhhhh.... ....hhhhhhhhhh......hhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhh......hhhhhhhhhhhhhhhhhhhhhh.....eeee....ee....ee....eeeehhhhhh............hhhhhh................hhhhh..hhhhhhhhhhhhhhhhhh.eeee.......................eeeeee.
sequence :  ..THSHGLFKKLGIPGPTPLPFLGNILSYHKGFCMFDMECHKKYGKVWGFYDGQQPVLAITDPDMIKTVLVKECYSVFTNRRPFGPVGFMKSAISIAEDEEWKRLRSLLSPTFTSGKLKEMVPIIAQYGDVLVRNLRREAETGKPVTLKDVFGAYSMDVITSTSFGVNIDSLNNPQDPFVENTKKLLRFDFLDPFFLSITVFPFLIPILEVLNICVFPREVTNFLRKSVKRMKESRLEDT... ..RVDFLQLMIDSQN..ALSDLELVAQSIIFIFAGYETTSSVLSFIMYELATHPDVQQKLQEEIDAVLPNKAPPTYDTVLQMEYLDMVVNETLRLFPIAMRLERVCKKDVEINGMFIPKGVVVMIPSYALHRDPKYWTEPEKFLPERFSKKNKDNIDPYIYTPFGSGPRNCIGMRFALMNMKLALIRVLQNFSFKPCKETQIPLKLSLGGLLQPEKPVVLKVESR
seq num:  ..27        37        47        57        67        77        87        97        107       117       127       137       147       157       167       177       187       197       207       217       227       237       247       257     ... ..268          ..289       299       309       319       329       339       349       359       369       379       389       399       409       419       429       439       449       459       469       479       489     
search RasMol script viewer Motif-ligand binding stats  ASN_GLYCOSYLATION ..      || |||      | |||  ||  |                    | |     || | | |     ||   | |        |  ||||||  | |   |       | ||  ||  |  || ||   |  || | |  | ||      ||| ||| | | |||| |  | |   | | | ||  | |  ||   |  |     | || |          | ||   || |||..PS00001..     |  ||   ..  || |||       || |||       | ||| |  |                       |  |       ^***|  | |                  |  |       || |||  ||| || |||||| |||  ||||||  |      | |    |          | ^***| |  |             | |         
search RasMol script viewer Motif-ligand binding stats  PKC_PHOSPHO_SITE ..      || |||      | |||  ||  |                    | |     || | | |     ||   ^**        |  ||||||  | |   |       ^**|  ||  |  || ||   |  || ^**  ^**|      ||| ||| | | |||| |  | |   ^** | ||  | |  ||   |  |     | || |          ^**|   || ||^..PS00005..     |  ||   ..  || |||       || |||       | ||| |  |                       |  |         ^**  | |                  |  |       || |||  ||| || |||||^**||  ||||||  |      | |    |          |  |^** |  |             | |         
search RasMol script viewer Motif-ligand binding stats  CK2_PHOSPHO_SITE ..      || |||      | |||  ||  |                    | |     ^*** | |     ||   |          |  ||^***  | |   |          |  ||  |  || ||   |  || | |  ^***      ||| ||| | | |||| |  | |   |   | ||  | |  ||   |  |     | || |             |   ^***| ..PS00006..     |  ||   ..  ^***||       || |||       | ||| ^***                       |  |              | |                  |  |       || |||  |^***| ||||||  ||  ||||||  |      | |    |          |  |    |  |             | |         
search RasMol script viewer Motif-ligand binding stats  TYR_PHOSPHO_SITE ..      || |||      | |||  ||  |                    | |      | | | |     ||   |          |  || |||  | |   |          |  ||  |  || ||   |  || | |            ||| ||| | | |||| |  | |   |   | ||  | |  ||   |  |     | || |             |   ||  | ..PS00007..     |  ||   ..   |  ||       || |||       | ||| |                          |  |              | |                  |  |       || |||  | |  | ||||||  |********^  |      | |    |          |  |    |  |             | |         
search RasMol script viewer Motif-ligand binding stats  MYRISTYL ..      || |||      | |^*****  |                    | |      | | | |     ||   |          |  || |||  | |   |          |  ||  |  || ||   |  || | |            ||| ||| | | |||| |  | |   |   | ||  | |  ||   |  |     | || |             |   ||  | ..PS00008..     |  ||   ..   |  ||       || |||       | ||| |                          |  |              | |                  |  |       || |||  | |  | ||||||  ||  ||||||  |      | ^*****          |  |    |  |             | |         
search RasMol script viewer Motif-ligand binding stats  CYTOCHROME_P450 ..      || |||      | | |  ||  |                    | |      | | | |     ||   |          |  || |||  | |   |          |  ||  |  || ||   |  || | |            ||| ||| | | |||| |  | |   |   | ||  | |  ||   |  |     | || |             |   ||  | ..PS00086..     |  ||   ..   |  ||       || |||       | ||| |                          |  |              | |                  |  |       || |||  | |  | ||||||  ||  ||||||  *******^**               |  |    |  |             | |         
search RasMol script viewer Motif-ligand binding stats  alphabetamotif ..      || |||      | | |  ||  |                    | |      | | | |     ||   |          |  || |||  | |   |          *****  ********   ***** | |            ||| ||| | | |||| |  | |   |   | ||  | *****   |  |     | || |             |   ||  | ..alphabetamotif..     *****   ..   *****       || |||       ***** |                          |  |              | |                  |  |       || |||  | |  | |||||*****  |*****                           |  |    |  |             | |         
search RasMol script viewer Motif-ligand binding stats  asxmotif ..      || |||      | | |  ||  |                    | |      ***** |     ||   |          |  || |||  | |   |          |  |   |  |  |    |  |  | |            ||| ||| | | |||| |  | |   |   | ||  | |  |    |  |     | || |             |   ||  | ..asxmotif..     |  |    ..   |  |        || |||       | ||  |                          |  |              | |                  |  |       || |||  | |  | ||||||  ||  |*****                           |  |    |  |             | |         
search RasMol script viewer Motif-ligand binding stats  asxturn ..      || |||      | | |  ||  |                    | |        |   |     ||   |          |  || |||  | |   |          |  |   |  |  |    |  |  | |            ||| ||| | | |||| |  ***   |   | ||  ***  |    |  |     | || |             |   ||  | ..asxturn..     |  |    ..   |  |        || |||       | ||  |                          |  |              | |                  |  |       || |||  | |  | ||||||  ||  |***||                           |  |    |  |             | |         
search RasMol script viewer Motif-ligand binding stats  betaturn ..      |****|      | | ********                    | |        |   |     ||   |          *******|**** |   |          ****   *******    ****  | |            ||| ||| | | |||| |    |   |   | ||  | ****    ****     | || |             |   ||  | ..betaturn..     ****    ..   ****        ****||       ****  |                          |  |              | |                  |  |       ****||  | |  | *********|  |****|                           |  |    |  |             | |         
search RasMol script viewer Motif-ligand binding stats  gammaturn ..      |  | |      ***                             | |        |   |     ||   |          |  ||  |     |   |                                  | |            ||| ||| | | |||| |    |   |   | ||  |                  | || |             |   ||  | ..gammaturn..             ..                |  ||         |   |                          |  |              | |                  |  |        |  ||  | |  |   |  |   |  | |  |                           |  |    |  |             | |         
search RasMol script viewer Motif-ligand binding stats  nest ..      |  ***                                      | |        |   |     ||   |          |  ||  |     |   |                                  ***            ||| ||| *** **** |    |   |   | ||  |                  ***| |             |   ||  | ..nest..             ..                |  ||         |   |                          |  |              | |                  |  |        |  ||  | |  |   |  |   |  | |  |                           |  |    |  |             | |         
search RasMol script viewer Motif-ligand binding stats  niche ..      |    |                                      ***        |   |     ||   |          ********     |   |                                                 ||| |||       ****    |   |   *******                     ***             |   |**** ..niche..             ..                |  ||         |   |                          ****              ***                  ****        ******** ****   ****   **** ****                           ****    ****             ***         
search RasMol script viewer Motif-ligand binding stats  schellmannloop ..      ******                                                 |   |     ||   |                       |   |                                                 ||| |||               |   |                                               |   |     ..schellmannloop..             ..                |  ||         |   |                                                                                                |   |                                                                        
search RasMol script viewer Motif-ligand binding stats  stmotif ..                                                             |   |     ||   |                       |   |                                                 ||| |||               |   |                                               |   |     ..stmotif..             ..                |  ||         |   |                                                                                                *****                                                                        
search RasMol script viewer Motif-ligand binding stats  ststaple ..                                                             *****     ******                       *****                                                 *******               *****                                               *****     ..ststaple..             ..                *****         *****                                                                                                                                                                             
search RasMol script viewer Motif-ligand binding stats  Catalytic site ..                                                                                                                                                                                                                                              ..REP00000..             ..                   **                                                                                                                                                                                           

   New search    4i4g:  Sequences  |  3D motifs  |  Ligand environment  |   Ligand bonds   |  SPICE view  |  PDB  |  XML  |  Structure factors