Structure of PDB 3rlp Chain B Binding Site BS01

Receptor Information
>3rlp Chain B (length=218) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DQPMEEEEVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDK
IRYESLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLG
TITKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAW
ESSAGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQ
FIGYPITLFVEKELEHHH
Ligand information
Ligand ID3RP
InChIInChI=1S/C12H11Cl2N3O/c1-6-3-10(17-12(15)16-6)7-4-11(18-2)9(14)5-8(7)13/h3-5H,1-2H3,(H2,15,16,17)
InChIKeyKYSQWARAEPTJAQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370COc1cc(c(Cl)cc1Cl)c2cc(C)nc(N)n2
OpenEye OEToolkits 1.7.2Cc1cc(nc(n1)N)c2cc(c(cc2Cl)Cl)OC
ACDLabs 12.01Clc1c(OC)cc(c(Cl)c1)c2nc(nc(c2)C)N
FormulaC12 H11 Cl2 N3 O
Name4-(2,4-dichloro-5-methoxyphenyl)-6-methylpyrimidin-2-amine
ChEMBLCHEMBL1738736
DrugBank
ZINCZINC000066167053
PDB chain3rlp Chain B Residue 901 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3rlp Design strategies to target crystallographic waters applied to the Hsp90 molecular chaperone.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		S52 A55 G97 M98 L107 F138
Binding residue
(residue number reindexed from 1)		S44 A47 G89 M90 L99 F126
Annotation score1
Binding affinityMOAD: Kd=0.084uM
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:3rlp, PDBe:3rlp, PDBj:3rlp
PDBsum3rlp
PubMed21612924
UniProtP07900|HS90A_HUMAN Heat shock protein HSP 90-alpha (Gene Name=HSP90AA1)

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