Structure of PDB 6el5 Chain A Binding Site BS01

Receptor Information
>6el5 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]
EVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLT
DPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGT
KAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESS
AGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIG
YPITLFVE
Ligand information
Ligand IDPU1
InChIInChI=1S/C20H21ClFN5O3/c1-5-6-7-8-27-13(24-15-18(23)25-20(22)26-19(15)27)10-11-9-12(28-2)16(29-3)17(30-4)14(11)21/h1,9H,6-8,10H2,2-4H3,(H2,23,25,26)
InChIKeyKCIOVTSUEXGUFJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04Clc1c(OC)c(OC)c(OC)cc1Cc3nc2c(nc(F)nc2n3CCCC#C)N
CACTVS 3.341COc1cc(Cc2nc3c(N)nc(F)nc3n2CCCC#C)c(Cl)c(OC)c1OC
OpenEye OEToolkits 1.5.0COc1cc(c(c(c1OC)OC)Cl)Cc2nc3c(nc(nc3n2CCCC#C)F)N
FormulaC20 H21 Cl F N5 O3
Name8-(2-CHLORO-3,4,5-TRIMETHOXY-BENZYL)-2-FLUORO-9-PENT-4-YLNYL-9H-PURIN-6-YLAMINE
ChEMBLCHEMBL112953
DrugBankDB02550
ZINCZINC000001552694
PDB chain6el5 Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB6el5 Estimation of Drug-Target Residence Times by tau-Random Acceleration Molecular Dynamics Simulations.
Resolution1.67 Å
Binding residue
(original residue number in PDB)		N51 A55 G97 M98 L107 F138 W162
Binding residue
(residue number reindexed from 1)		N36 A40 G82 M83 L92 F123 W147
Annotation score1
Binding affinityMOAD: Kd=0.000000064M
PDBbind-CN: -logKd/Ki=6.88,Kd=133nM
BindingDB: EC50=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
View graph for
Biological Process
External links
PDB RCSB:6el5, PDBe:6el5, PDBj:6el5
PDBsum6el5
PubMed29768913
UniProtP07900|HS90A_HUMAN Heat shock protein HSP 90-alpha (Gene Name=HSP90AA1)

[Back to BioLiP]