Structure of PDB 2xdx Chain A Binding Site BS01

Receptor Information
>2xdx Chain A (length=213) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PMEEEEVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIR
YESLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTI
AKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQY
AWESSAGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKH
SQFIGYPITLFVE
Ligand information
Ligand IDWOE
InChIInChI=1S/C11H10ClN3O/c1-16-9-5-3-2-4-7(9)8-6-10(12)15-11(13)14-8/h2-6H,1H3,(H2,13,14,15)
InChIKeySYQGHXNIIBJJKO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.6.1COc1ccccc1c2cc(nc(n2)N)Cl
CACTVS 3.352COc1ccccc1c2cc(Cl)nc(N)n2
ACDLabs 10.04Clc2nc(nc(c1c(OC)cccc1)c2)N
FormulaC11 H10 Cl N3 O
Name4-CHLORO-6-(2-METHOXYPHENYL)PYRIMIDIN-2-AMINE
ChEMBLCHEMBL1236713
DrugBank
ZINC
PDB chain2xdx Chain A Residue 1224 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2xdx Fragment-Based Drug Discovery Applied to Hsp90. Discovery of Two Lead Series with High Ligand Efficiency.
Resolution2.42 Å
Binding residue
(original residue number in PDB)		N51 A55 G97 M98 N106 L107 F138 T184 E223
Binding residue
(residue number reindexed from 1)		N41 A45 G87 M88 N96 L97 F128 T174 E213
Annotation score1
Binding affinityMOAD: Kd=0.35uM
PDBbind-CN: -logKd/Ki=6.46,Kd=0.35uM
BindingDB: Ki=1200nM
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:2xdx, PDBe:2xdx, PDBj:2xdx
PDBsum2xdx
PubMed20718493
UniProtP07900|HS90A_HUMAN Heat shock protein HSP 90-alpha (Gene Name=HSP90AA1)

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