triangle PDBeMotif: 4i4h  
  coner Sequences coner   coner 3D motifs coner   coner Ligand environment coner   coner Ligand bonds coner
   
coner
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coner
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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 pyridine-substituted desoxyritonavir
Authors I.F.SEVRIOUKOVA, T.L.POULOS
Method X-RAY DIFFRACTION (resolution: 2.90Å)
PDBe Citation   
Small molecules:    search HEM HEM binding statistics HEM   search Z9Z Z9Z binding statistics Z9Z
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  Z9Z 602A  ..                                               *                             * *          **                                                                                         ** * *        *                *                       ..Z9Z ..             ..            *  **                                                               *    *                                                                                                                          
JMol viewer RasMol script viewer  HEM 601A  ..                                               |                            *| |         **|     *   *      *                                                                        || | |        |                |                       ..HEM ..             ..            ** |*   *   *                                                       **  *|*                                                          ****  *****  **   *                                            
sec str:  ....hhhhhh............hhhhhh.hhhhhhhhhhhhhh.eeeeee..eeeeee.hhhhhhhhhh...............hhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhh..eehhhhhhhhhhhhhhhhhh...........hhhhhhhhhhh.....hhhhhhhhhh..hhhhhhhh.....hhhhhhhhhhhhhhhhhhhh...... ....hhhhhhhhhh.....hhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhh..hhhhhhhhhhhhhhhhhhhhhh.....eeee....ee....ee....eeeehhhhhhh...........hhhhhhhhhhh...........hhhhh..hhhhhhhhhhhhhhhhhh.eeee.......................eeeeee.
sequence :  ..SHGLFKKLGIPGPTPLPFLGNILSYHKGFCMFDMECHKKYGKVWGFYDGQQPVLAITDPDMIKTVLVKECYSVFTNRRPFGPVGFMKSAISIAEDEEWKRLRSLLSPTFTSGKLKEMVPIIAQYGDVLVRNLRREAETGKPVTLKDVFGAYSMDVITSTSFGVNIDSLNNPQDPFVENTKKLLRFDFLDPFFLSITVFPFLIPILEVLNICVFPREVTNFLRKSVKRMKESRLEDT... ..RVDFLQLMIDSQN..ALSDLELVAQSIIFIFAGYETTSSVLSFIMYELATHPDVQQKLQEEIDAVLPNKAPPTYDTVLQMEYLDMVVNETLRLFPIAMRLERVCKKDVEINGMFIPKGVVVMIPSYALHRDPKYWTEPEKFLPERFSKKNKDNIDPYIYTPFGSGPRNCIGMRFALMNMKLALIRVLQNFSFKPCKETQIPLKLSLGGLLQPEKPVVLKVESR
seq num:  ..29        39        49        59        69        79        89        99        109       119       129       139       149       159       169       179       189       199       209       219       229       239       249       259   ... ..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  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  Z9Z 602A  ..                                               *                             * *          **                                                                                         ** * *        *                *                       ..Z9Z ..             ..            *  **                                                               *    *                                                                                                                          
JMol viewer RasMol script viewer  HEM 601A  ..                                               |                            *| |         **|     *   *      *                                                                        || | |        |                |                       ..HEM ..             ..            ** |*   *   *                                                       **  *|*                                                          ****  *****  **   *                                            
sec str:  ....hhhhhh............hhhhhh.hhhhhhhhhhhhhh.eeeeee..eeeeee.hhhhhhhhhh...............hhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhh..eehhhhhhhhhhhhhhhhhh...........hhhhhhhhhhh.....hhhhhhhhhh..hhhhhhhh.....hhhhhhhhhhhhhhhhhhhh...... ....hhhhhhhhhh.....hhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhh..hhhhhhhhhhhhhhhhhhhhhh.....eeee....ee....ee....eeeehhhhhhh...........hhhhhhhhhhh...........hhhhh..hhhhhhhhhhhhhhhhhh.eeee.......................eeeeee.
sequence :  ..SHGLFKKLGIPGPTPLPFLGNILSYHKGFCMFDMECHKKYGKVWGFYDGQQPVLAITDPDMIKTVLVKECYSVFTNRRPFGPVGFMKSAISIAEDEEWKRLRSLLSPTFTSGKLKEMVPIIAQYGDVLVRNLRREAETGKPVTLKDVFGAYSMDVITSTSFGVNIDSLNNPQDPFVENTKKLLRFDFLDPFFLSITVFPFLIPILEVLNICVFPREVTNFLRKSVKRMKESRLEDT... ..RVDFLQLMIDSQN..ALSDLELVAQSIIFIFAGYETTSSVLSFIMYELATHPDVQQKLQEEIDAVLPNKAPPTYDTVLQMEYLDMVVNETLRLFPIAMRLERVCKKDVEINGMFIPKGVVVMIPSYALHRDPKYWTEPEKFLPERFSKKNKDNIDPYIYTPFGSGPRNCIGMRFALMNMKLALIRVLQNFSFKPCKETQIPLKLSLGGLLQPEKPVVLKVESR
seq num:  ..29        39        49        59        69        79        89        99        109       119       129       139       149       159       169       179       189       199       209       219       229       239       249       259   ... ..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..  |   | |  | ..      |   |     | ||| ||  |   |   |                                   |   |    | |                  |  |       || ||  || |  |  || ||   |  | |  |  |  |  || ^*****          |  |    |  |                         
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