Structure of PDB 4b7p Chain A Binding Site BS01

Receptor Information
>4b7p 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]
MEEEEVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRY
ESLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIA
KSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYA
WESSAGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHS
QFIGYPITLFVEKE
Ligand information
Ligand ID9UN
InChIInChI=1S/C22H22N4O7/c1-25-8-6-13(7-9-25)23-22(29)17-12-20(33-24-17)21-18(28)10-15(27)11-19(21)32-16-4-2-14(3-5-16)26(30)31/h2-5,10-13,27-28H,6-9H2,1H3,(H,23,29)
InChIKeyYLQODGGPIHWTHR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CN1CCC(CC1)NC(=O)c2cc(on2)c3c(cc(cc3Oc4ccc(cc4)[N+](=O)[O-])O)O
ACDLabs 12.01O=C(c3noc(c2c(Oc1ccc([N+]([O-])=O)cc1)cc(O)cc2O)c3)NC4CCN(C)CC4
CACTVS 3.385CN1CCC(CC1)NC(=O)c2cc(on2)c3c(O)cc(O)cc3Oc4ccc(cc4)[N+]([O-])=O
FormulaC22 H22 N4 O7
Name5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-N-(1-methylpiperidin-4-yl)-1,2-oxazole-3-carboxamide
ChEMBLCHEMBL2443044
DrugBank
ZINCZINC000095921417
PDB chain4b7p Chain A Residue 1226 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4b7p Nms-E973, a Novel Synthetic Inhibitor of Hsp90 with Activity in Models of Drug Resistance to Targeted Agents, Including Intracranial Metastases.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		N51 A55 K58 D93 I96 G97 M98 D102 N106 L107 T184
Binding residue
(residue number reindexed from 1)		N40 A44 K47 D82 I85 G86 M87 D91 N95 L96 T173
Annotation score1
Binding affinityMOAD: Kd=0.346nM
PDBbind-CN: -logKd/Ki=9.46,Kd=0.346nM
BindingDB: Kd=0.35nM
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:4b7p, PDBe:4b7p, PDBj:4b7p
PDBsum4b7p
PubMed23674492
UniProtP07900|HS90A_HUMAN Heat shock protein HSP 90-alpha (Gene Name=HSP90AA1)

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