Structure of PDB 7s9i Chain A Binding Site BS01

Receptor Information
>7s9i Chain A (length=210) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLT
DPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGT
KAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESS
AGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIG
YPITLFVEKE
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 chain7s9i Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB7s9i Water Networks Repopulate Protein-Ligand Interfaces with Temperature.
Resolution1.75 Å
Binding residue
(original residue number in PDB)		A55 I96 G97 M98 L107 F138 W162
Binding residue
(residue number reindexed from 1)		A40 I81 G82 M83 L92 F123 W147
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7s9i, PDBe:7s9i, PDBj:7s9i
PDBsum7s9i
PubMed35648650
UniProtP07900|HS90A_HUMAN Heat shock protein HSP 90-alpha (Gene Name=HSP90AA1)

[Back to BioLiP]