Structure of PDB 1pbk Chain A Binding Site BS01

Receptor Information
>1pbk Chain A (length=116) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PKYTKSVLKKGDKTNFPKKGDVVHCWYTGTLQDGTVFDTNIQTSAKKKKN
AKPLSFKVGVGKVIRGWDEALLTMSKGEKARLEIEPEWAYGKKGQPDAKI
PPNAKLTFEVELVDID
Ligand information
Ligand IDRAP
InChIInChI=1S/C51H79NO13/c1-30-16-12-11-13-17-31(2)42(61-8)28-38-21-19-36(7)51(60,65-38)48(57)49(58)52-23-15-14-18-39(52)50(59)64-43(33(4)26-37-20-22-40(53)44(27-37)62-9)29-41(54)32(3)25-35(6)46(56)47(63-10)45(55)34(5)24-30/h11-13,16-17,25,30,32-34,36-40,42-44,46-47,53,56,60H,14-15,18-24,26-29H2,1-10H3/b13-11+,16-12+,31-17+,35-25+/t30-,32-,33-,34-,36-,37+,38+,39+,40-,42+,43+,44-,46-,47+,51-/m1/s1
InChIKeyQFJCIRLUMZQUOT-HPLJOQBZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[C@@H]1CC[C@H]2C[C@@H](C(=CC=C\C=C\[C@H](C[C@H](C(=O)[C@@H]([C@@H](/C(=C/[C@H](C(=O)C[C@H](OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@@]1(O2)O)[C@H](C)C[C@@H]4CC[C@H]([C@@H](C4)OC)O)C)/C)O)OC)C)C)C)OC
CACTVS 3.341CO[CH]1C[CH](CC[CH]1O)C[CH](C)[CH]2CC(=O)[CH](C)C=C(C)[CH](O)[CH](OC)C(=O)[CH](C)C[CH](C)C=CC=CC=C(C)[CH](C[CH]3CC[CH](C)[C](O)(O3)C(=O)C(=O)N4CCCC[CH]4C(=O)O2)OC
ACDLabs 10.04O=C2C(C)CC(C=CC=CC=C(C)C(OC)CC4OC(O)(C(=O)C(=O)N3C(C(=O)OC(C(C)CC1CCC(O)C(OC)C1)CC(=O)C(C=C(C)C(O)C2OC)C)CCCC3)C(CC4)C)C
OpenEye OEToolkits 1.5.0CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)O)C)C)O)OC)C)C)C)OC
CACTVS 3.341CO[C@@H]1C[C@@H](CC[C@H]1O)C[C@@H](C)[C@@H]2CC(=O)[C@H](C)/C=C(C)/[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C(C)/[C@H](C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N4CCCC[C@H]4C(=O)O2)OC
FormulaC51 H79 N O13
NameRAPAMYCIN IMMUNOSUPPRESSANT DRUG
ChEMBLCHEMBL413
DrugBankDB00877
ZINCZINC000169289388
PDB chain1pbk Chain A Residue 225 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1pbk Atomic Structure of the Rapamycin Human Immunophilin Fkbp-12 Complex
Resolution2.5 Å
Binding residue
(original residue number in PDB)		Y135 D146 L162 G169 K170 V171 W175 Y198 I208
Binding residue
(residue number reindexed from 1)		Y27 D38 L54 G61 K62 V63 W67 Y90 I100
Annotation score1
Binding affinityMOAD: Ki=0.9nM
PDBbind-CN: -logKd/Ki=9.05,Ki=0.9nM
Enzymatic activity
Catalytic site (original residue number in PDB) Y135 F145 D146 I172 Y198 F216
Catalytic site (residue number reindexed from 1) Y27 F37 D38 I64 Y90 F108
Enzyme Commision number 5.2.1.8: peptidylprolyl isomerase.
Gene Ontology
Molecular Function
GO:0003755 peptidyl-prolyl cis-trans isomerase activity

View graph for
Molecular Function
External links
PDB RCSB:1pbk, PDBe:1pbk, PDBj:1pbk
PDBsum1pbk
PubMed
UniProtQ00688|FKBP3_HUMAN Peptidyl-prolyl cis-trans isomerase FKBP3 (Gene Name=FKBP3)

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