Structure of PDB 6ei5 Chain A Binding Site BS01

Receptor Information
>6ei5 Chain A (length=209) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EEVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESL
TDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSG
TKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWES
SAGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFI
GYPITLFVE
Ligand information
Ligand IDB5Q
InChIInChI=1S/C25H23N5O/c1-27-13-17-6-4-5-9-20(17)16-10-11-22-21(12-16)23(29-25(26)28-22)24(31)30-14-18-7-2-3-8-19(18)15-30/h2-12,27H,13-15H2,1H3,(H2,26,28,29)
InChIKeyMNDBIURAICAMAU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CNCc1ccccc1c2ccc3nc(N)nc(C(=O)N4Cc5ccccc5C4)c3c2
OpenEye OEToolkits 2.0.6CNCc1ccccc1c2ccc3c(c2)c(nc(n3)N)C(=O)N4Cc5ccccc5C4
FormulaC25 H23 N5 O
Name[2-azanyl-6-[2-(methylaminomethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone
ChEMBL
DrugBank
ZINC
PDB chain6ei5 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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PDB6ei5 Estimation of Drug-Target Residence Times by tau-Random Acceleration Molecular Dynamics Simulations.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		N51 G97 M98 D102 N106 L107 F138 W162 T184
Binding residue
(residue number reindexed from 1)		N37 G83 M84 D88 N92 L93 F124 W148 T170
Annotation score1
Binding affinityMOAD: Kd=3.83nM
PDBbind-CN: -logKd/Ki=7.42,Kd=38.3nM
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:6ei5, PDBe:6ei5, PDBj:6ei5
PDBsum6ei5
PubMed29768913
UniProtP07900|HS90A_HUMAN Heat shock protein HSP 90-alpha (Gene Name=HSP90AA1)

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