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DB00864 : tacrolimus

Approved drug tacrolimus ... 1 target DB00864

Generic name: tacrolimus PDB Het Group: FK5
 
18 structures in PDB
Brand name(s): advagraf, hecoria, prograf, protopic.
Formula: C44H69No12
IUPAC Formula: (1r,9s,12s,13r,14s,17r,21s,23s,24r,25s,27r)-1,14-Dihydroxy-12-[(1e)-1-[(1r,3r,4r)-4-Hydroxy-3-
Methoxycyclohexyl]prop-1-En-2-Yl]-23,25-Dimethoxy-13,19,21,27-Tetramethyl-17-(Prop-2-En-1-Yl)-11,28-
Dioxa-4-Azatricyclo[22.3.1.0^{4,9}]octacos-18-Ene-2,3,10,16-Tetrone
PDB name: 8-Deethyl-8-[But-3-Enyl]-Ascomycin

1
There is 1 target protein defined in DrugBank for this drug.
 1 
The target protein has one or more structures in the PDB.
 4 
There are 4 PDB structures of the drug molecule bound to its target protein.
 14 
There are 14 PDB structures containing the drug molecule bound to a protein that is not specified as a target.
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Target proteins

DrugBank drug Target 1:   UniProt id: P62942 (FKB1A_HUMAN)  -  FK506-binding protein 1A
UniProt id: P62942    107 a.a.  
1. 1fkf A   107 a.a. 107   X-ray 1.70 Å
  2. 1fkj A   107 a.a. 107   X-ray 1.70 Å
  3. 2fke A   107 a.a. 107   X-ray 1.72 Å
  4. 1bkf A   107 a.a. 105   X-ray 1.60 Å
The PDB contains 4 entries of tacrolimus bound to this target protein and 43 entries of this target protein in all (click on orange, plus icon for list).

Key:    PfamA domain  Secondary structure  Bound drug molecule

The black crosses on the secondary structure diagrams indicate where the PDB and UniProt sequences differ.

 

Other proteins with tacrolimus bound in the PDB

There are 11 "non-target" proteins in the PDB containing the tacrolimus molecule bound. That is, the UniProt code for the proteins is missing or does not match the drug target above. Only 10 of the 11 proteins are listed below.

Protein 1:   UniProt id: A5K8X6 ()  -  70 kDa peptidylprolyl isomerase, putative OS=Plasmodium vivax (strain Salvador I) GN=PVX_101260 PE=1 SV=1
UniProt id: A5K8X6    301 a.a.  
3ihz A,B   123 a.a. 123   X-ray 1.67 Å
The PDB contains 1 entry of tacrolimus bound to this protein
Protein 2:   UniProt id: P20081 ()  -  FK506-binding protein 1 OS=Saccharomyces cerevisiae (strain ATCC 204508 / S288c) GN=FPR1 PE=1 SV=2
UniProt id: P20081    113 a.a.  
1yat A   113 a.a. 113   X-ray 2.50 Å
The PDB contains 1 entry of tacrolimus bound to this protein
Protein 3:   UniProt id: P26885 ()  -  Peptidyl-prolyl cis-trans isomerase FKBP2 OS=Homo sapiens GN=FKBP2 PE=1 SV=2
UniProt id: P26885    141 a.a.  
4nnr A,B   102 a.a. 102   X-ray 1.98 Å
The PDB contains 1 entry of tacrolimus bound to this protein
Protein 4:   UniProt id: P45523 ()  -  FKBP-type peptidyl-prolyl cis-trans isomerase FkpA OS=Escherichia coli (strain K12) GN=fkpA PE=1 SV=1
UniProt id: P45523    269 a.a.  
1q6i A,B   210 a.a. 210   X-ray 2.25 Å
The PDB contains 1 entry of tacrolimus bound to this protein
Protein 5:   UniProt id: P48452 ()  -  Serine/threonine-protein phosphatase 2B catalytic subunit alpha isoform OS=Bos taurus GN=PPP3CA PE=1 SV=1
UniProt id: P48452    520 a.a.  
1tco A   352 a.a. 352   X-ray 2.50 Å
The PDB contains 1 entry of tacrolimus bound to this protein
Protein 6:   UniProt id: Q02790 ()  -  Peptidyl-prolyl cis-trans isomerase FKBP4 OS=Homo sapiens GN=FKBP4 PE=1 SV=3
UniProt id: Q02790    458 a.a.  
4lax A   237 a.a. 237   X-ray 2.01 Å
The PDB contains 1 entry of tacrolimus bound to this protein
Protein 7:   UniProt id: Q12306 ()  -  Ubiquitin-like protein SMT3 OS=Saccharomyces cerevisiae (strain ATCC 204508 / S288c) GN=SMT3 PE=1 SV=1
UniProt id: Q12306    100 a.a.  
3vaw A   185 a.a. 73   X-ray 1.55 Å
The PDB contains 1 entry of tacrolimus bound to this protein
Protein 8:   UniProt id: Q13451 ()  -  Peptidyl-prolyl cis-trans isomerase FKBP5 OS=Homo sapiens GN=FKBP5 PE=1 SV=2
UniProt id: Q13451    456 a.a.  
3o5r A   128 a.a. 124   X-ray 1.10 Å
The PDB contains 1 entry of tacrolimus bound to this protein
Protein 9:   UniProt id: Q3JK38 ()  -  Peptidyl-prolyl cis-trans isomerase OS=Burkholderia pseudomallei (strain 1710b) GN=BURPS1710b_A0907 PE=1 SV=1
UniProt id: Q3JK38    113 a.a.  
1. 3uf8 A   192 a.a. 111   X-ray 1.50 Å
  2. 4dz2 A,B   113 a.a. 111   X-ray 2.00 Å
  3. 4dz3 A,B   113 a.a. 111   X-ray 2.00 Å
  4. 3uqb A   191 a.a. 110   X-ray 1.90 Å
The PDB contains 4 entries of tacrolimus bound to this protein
Protein 10:   UniProt id: Q63J95 ()  -  Peptidyl-prolyl cis-trans isomerase OS=Burkholderia pseudomallei (strain K96243) GN=fbp PE=1 SV=1
UniProt id: Q63J95    113 a.a.  
3uqa A   190 a.a. 111   X-ray 1.55 Å
The PDB contains 1 entry of tacrolimus bound to this protein

Key:    PfamA domain  PfamB domain  Secondary structure  Bound drug molecule

The black crosses on the secondary structure diagrams indicate where the PDB and UniProt sequences differ.

Where there is more than one PDB model for a given UniProt sequence, the models are ordered by: 1. decreasing order of similarity to the UniProt sequence, 2. X-ray structures (in order of increasing resolution), NMR structures, and theoretical models. Clicking on any PDB code take you to the corresponding PDBsum page.

 

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