Structure of PDB 3rlq Chain A Binding Site BS01

Receptor Information
>3rlq Chain A (length=222) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DQPMEEEEVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDK
IRYESLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLG
TIAKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDE
QYAWESSAGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVK
KHSQFIGYPITLFVEKELEHHH
Ligand information
Ligand ID3RQ
InChIInChI=1S/C15H10Cl2N4O/c1-7-20-14(13-8(5-18)6-19-15(13)21-7)9-3-12(22-2)11(17)4-10(9)16/h3-4,6H,1-2H3,(H,19,20,21)
InChIKeyXQAFNWQVIXKAPE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2Cc1nc(c2c(c[nH]c2n1)C#N)c3cc(c(cc3Cl)Cl)OC
CACTVS 3.370COc1cc(c(Cl)cc1Cl)c2nc(C)nc3[nH]cc(C#N)c23
ACDLabs 12.01Clc3c(OC)cc(c1nc(nc2c1c(C#N)cn2)C)c(Cl)c3
FormulaC15 H10 Cl2 N4 O
Name4-(2,4-dichloro-5-methoxyphenyl)-2-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
ChEMBLCHEMBL1738737
DrugBank
ZINCZINC000066167054
PDB chain3rlq Chain A Residue 901 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3rlq Design strategies to target crystallographic waters applied to the Hsp90 molecular chaperone.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		N51 A55 D93 M98 L107 F138 T184
Binding residue
(residue number reindexed from 1)		N43 A47 D85 M90 L99 F130 T176
Annotation score1
Binding affinityMOAD: Ki=0.04uM
PDBbind-CN: -logKd/Ki=7.40,Ki=40nM
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:3rlq, PDBe:3rlq, PDBj:3rlq
PDBsum3rlq
PubMed21612924
UniProtP07900|HS90A_HUMAN Heat shock protein HSP 90-alpha (Gene Name=HSP90AA1)

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