Structure of PDB 6eyb Chain A Binding Site BS01

Receptor Information
>6eyb 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 IDC3Z
InChIInChI=1S/C23H18N4O/c28-23-15-21-18(20(25-26-21)13-16-7-3-1-4-8-16)14-19(23)22-11-12-24-27(22)17-9-5-2-6-10-17/h1-12,14-15,28H,13H2,(H,25,26)
InChIKeyXBGRZWVCOXMUCW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Oc1cc2n[nH]c(Cc3ccccc3)c2cc1c4ccnn4c5ccccc5
OpenEye OEToolkits 2.0.6c1ccc(cc1)Cc2c3cc(c(cc3n[nH]2)O)c4ccnn4c5ccccc5
FormulaC23 H18 N4 O
Name3-(phenylmethyl)-5-(2-phenylpyrazol-3-yl)-2~{H}-indazol-6-ol
ChEMBLCHEMBL3916268
DrugBank
ZINC
PDB chain6eyb 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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PDB6eyb Estimation of Drug-Target Residence Times by tau-Random Acceleration Molecular Dynamics Simulations.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		N51 A55 D93 G97 M98 F138 T184
Binding residue
(residue number reindexed from 1)		N35 A39 D77 G81 M82 F122 T168
Annotation score1
Binding affinityMOAD: Kd=4.22uM
PDBbind-CN: -logKd/Ki=5.37,Kd=4.22uM
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:6eyb, PDBe:6eyb, PDBj:6eyb
PDBsum6eyb
PubMed29768913
UniProtP07900|HS90A_HUMAN Heat shock protein HSP 90-alpha (Gene Name=HSP90AA1)

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