Structure of PDB 3rlr Chain A Binding Site BS01

Receptor Information
>3rlr Chain A (length=219) 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
KHSQFIGYPITLFVEKELE
Ligand information
Ligand ID3RR
InChIInChI=1S/C16H12Cl2N4O/c1-7-10(6-19)14-15(21-8(2)22-16(14)20-7)9-4-13(23-3)12(18)5-11(9)17/h4-5H,1-3H3,(H,20,21,22)
InChIKeyMCTFCIHBXQNCGL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Clc3c(OC)cc(c1nc(nc2c1c(C#N)c(n2)C)C)c(Cl)c3
OpenEye OEToolkits 1.7.2Cc1c(c2c(nc(nc2[nH]1)C)c3cc(c(cc3Cl)Cl)OC)C#N
CACTVS 3.370COc1cc(c(Cl)cc1Cl)c2nc(C)nc3[nH]c(C)c(C#N)c23
FormulaC16 H12 Cl2 N4 O
Name4-(2,4-dichloro-5-methoxyphenyl)-2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
ChEMBLCHEMBL1738738
DrugBank
ZINCZINC000066167055
PDB chain3rlr 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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PDB3rlr Design strategies to target crystallographic waters applied to the Hsp90 molecular chaperone.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		L48 N51 A55 D93 M98 L107 F138 T184 V186
Binding residue
(residue number reindexed from 1)		L40 N43 A47 D85 M90 L99 F130 T176 V178
Annotation score1
Binding affinityMOAD: Ki=0.03uM
PDBbind-CN: -logKd/Ki=7.52,Ki=30nM
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:3rlr, PDBe:3rlr, PDBj:3rlr
PDBsum3rlr
PubMed21612924
UniProtP07900|HS90A_HUMAN Heat shock protein HSP 90-alpha (Gene Name=HSP90AA1)

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