Structure of PDB 3nmq Chain A Binding Site BS01

Receptor Information
>3nmq 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]
GEEEVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNASDALDKIRYE
SLTDPSKLDSGKELKIDIIPNPQERTLTLVDTGIGMTKADLINNLGTIAK
SGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVVVITKHNDDEQYAW
ESSAGGSFTVRADHGEPIGRGTKVILHLKEDQTEYLEERRVKEVVKKHSQ
FIGYPITLYLEKER
Ligand information
Ligand ID7PP
InChIInChI=1S/C21H24ClN5O2/c1-12-9-24-15(13(2)17(12)29-5)11-27-10-14(7-6-8-21(3,4)28)16-18(22)25-20(23)26-19(16)27/h9-10,28H,8,11H2,1-5H3,(H2,23,25,26)
InChIKeyVOASEWXFCTZRDF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Clc1nc(nc2c1c(C#CCC(O)(C)C)cn2Cc3ncc(c(OC)c3C)C)N
CACTVS 3.370COc1c(C)cnc(Cn2cc(C#CCC(C)(C)O)c3c(Cl)nc(N)nc23)c1C
OpenEye OEToolkits 1.7.0Cc1cnc(c(c1OC)C)Cn2cc(c3c2nc(nc3Cl)N)C#CCC(C)(C)O
FormulaC21 H24 Cl N5 O2
Name5-{2-amino-4-chloro-7-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl}-2-methylpent-4-yn-2 -ol;
EC44
ChEMBLCHEMBL1230584
DrugBank
ZINCZINC000043132634
PDB chain3nmq 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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PDB3nmq EC144, a Synthetic Inhibitor of Heat Shock Protein 90, Blocks Innate and Adaptive Immune Responses in Models of Inflammation and Autoimmunity.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		N51 A55 I96 G97 M98 L107 F138 W162
Binding residue
(residue number reindexed from 1)		N39 A43 I84 G85 M86 L95 F126 W150
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=9.70,Ki=0.2nM
Enzymatic activity
Enzyme Commision number ?
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:3nmq, PDBe:3nmq, PDBj:3nmq
PDBsum3nmq
PubMed21131419
UniProtP08238|HS90B_HUMAN Heat shock protein HSP 90-beta (Gene Name=HSP90AB1)

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