Structure of PDB 7s9f Chain A Binding Site BS01

Receptor Information
>7s9f Chain A (length=214) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PMEEEEVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIR
YESLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTI
AKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQY
AWESSAGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKH
SQFIGYPITLFVEK
Ligand information
Ligand ID94M
InChIInChI=1S/C14H15ClN6O/c1-7-4-17-9(8(2)11(7)22-3)5-21-6-18-10-12(15)19-14(16)20-13(10)21/h4,6H,5H2,1-3H3,(H2,16,19,20)
InChIKeyQULDDKSCVCJTPV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Clc3nc(nc1c3ncn1Cc2ncc(c(OC)c2C)C)N
OpenEye OEToolkits 1.7.0Cc1cnc(c(c1OC)C)Cn2cnc3c2nc(nc3Cl)N
CACTVS 3.370COc1c(C)cnc(Cn2cnc3c(Cl)nc(N)nc23)c1C
FormulaC14 H15 Cl N6 O
Name6-chloro-9-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-9H-purin-2-amine;
BIIB021
ChEMBLCHEMBL467399
DrugBankDB12359
ZINCZINC000014974583
PDB chain7s9f Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7s9f Water Networks Repopulate Protein-Ligand Interfaces with Temperature.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		A55 G97 M98 L107 F138 W162
Binding residue
(residue number reindexed from 1)		A45 G87 M88 L97 F128 W152
Annotation score1
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

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Molecular Function
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Biological Process
External links
PDB RCSB:7s9f, PDBe:7s9f, PDBj:7s9f
PDBsum7s9f
PubMed35648650
UniProtP07900|HS90A_HUMAN Heat shock protein HSP 90-alpha (Gene Name=HSP90AA1)

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