Structure of PDB 3r91 Chain A Binding Site BS01

Receptor Information
>3r91 Chain A (length=207) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLTD
PSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGTK
AFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSA
GGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGY
PITLFVE
Ligand information
Ligand ID06H
InChIInChI=1S/C25H32N4O3/c1-14-19-7-6-10-28(5)24(32)15(2)27-18-11-16(8-9-17(18)23(26)31)29(19)20-12-25(3,4)13-21(30)22(14)20/h8-9,11,15,27H,6-7,10,12-13H2,1-5H3,(H2,26,31)/t15-/m0/s1
InChIKeyQPCQIBFESZKAHD-HNNXBMFYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0Cc1c2n(c3c1C(=O)CC(C3)(C)C)-c4ccc(c(c4)N[C@H](C(=O)N(CCC2)C)C)C(=O)N
OpenEye OEToolkits 1.7.0Cc1c2n(c3c1C(=O)CC(C3)(C)C)-c4ccc(c(c4)NC(C(=O)N(CCC2)C)C)C(=O)N
CACTVS 3.370C[C@@H]1Nc2cc(ccc2C(N)=O)n3c(CCCN(C)C1=O)c(C)c4C(=O)CC(C)(C)Cc34
CACTVS 3.370C[CH]1Nc2cc(ccc2C(N)=O)n3c(CCCN(C)C1=O)c(C)c4C(=O)CC(C)(C)Cc34
FormulaC25 H32 N4 O3
Name(6S)-4,6,15,15,18-pentamethyl-5,17-dioxo-2,3,4,5,6,7,14,15,16,17-decahydro-1H-12,8-(metheno)[1,4,9]triazacyclotetradecino[9,8-a]indole-9-carboxamide
ChEMBLCHEMBL1738704
DrugBank
ZINCZINC000066156800
PDB chain3r91 Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3r91 Macrocyclic lactams as potent Hsp90 inhibitors with excellent tumor exposure and extended biomarker activity.
Resolution1.579 Å
Binding residue
(original residue number in PDB)		N51 A55 K58 M98 L107 F138 Y139 W162
Binding residue
(residue number reindexed from 1)		N35 A39 K42 M82 L91 F122 Y123 W146
Annotation score1
Binding affinityMOAD: ic50=0.092uM
PDBbind-CN: -logKd/Ki=7.04,IC50=92nM
Enzymatic activity
Enzyme Commision number 3.6.4.10: non-chaperonin molecular chaperone ATPase.
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0016887 ATP hydrolysis activity
GO:0051082 unfolded protein binding
GO:0140662 ATP-dependent protein folding chaperone
Biological Process
GO:0006457 protein folding

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3r91, PDBe:3r91, PDBj:3r91
PDBsum3r91
PubMed21515049
UniProtP07900|HS90A_HUMAN Heat shock protein HSP 90-alpha (Gene Name=HSP90AA1)

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