Structure of PDB 2xhr Chain A Binding Site BS01

Receptor Information
>2xhr Chain A (length=208) 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
PITLFVEK
Ligand information
Ligand IDC0P
InChIInChI=1S/C16H17Cl3N4O2/c17-11-8-12(18)14(25-6-3-23-1-4-24-5-2-23)7-10(11)13-9-15(19)22-16(20)21-13/h7-9H,1-6H2,(H2,20,21,22)
InChIKeyLOXMPVJOMICPAW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04Clc1nc(nc(c1)c3cc(OCCN2CCOCC2)c(Cl)cc3Cl)N
OpenEye OEToolkits 1.6.1c1c(c(cc(c1OCCN2CCOCC2)Cl)Cl)c3cc(nc(n3)N)Cl
CACTVS 3.352Nc1nc(Cl)cc(n1)c2cc(OCCN3CCOCC3)c(Cl)cc2Cl
FormulaC16 H17 Cl3 N4 O2
Name4-CHLORO-6-[2,4-DICHLORO-5-(2-MORPHOLIN-4-YLETHOXY)PHENYL]PYRIMIDIN-2-AMINE
ChEMBLCHEMBL1231550
DrugBank
ZINCZINC000043150961
PDB chain2xhr Chain A Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2xhr Fragment-Based Drug Discovery Applied to Hsp90. Discovery of Two Lead Series with High Ligand Efficiency.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		A55 G97 M98 N106 L107 I110 G135 F138
Binding residue
(residue number reindexed from 1)		A39 G81 M82 N90 L91 I94 G119 F122
Annotation score1
Binding affinityMOAD: Kd=0.0048uM
PDBbind-CN: -logKd/Ki=8.32,Kd=4.8nM
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
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Biological Process
External links
PDB RCSB:2xhr, PDBe:2xhr, PDBj:2xhr
PDBsum2xhr
PubMed20718493
UniProtP07900|HS90A_HUMAN Heat shock protein HSP 90-alpha (Gene Name=HSP90AA1)

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