Structure of PDB 5gsa Chain B Binding Site BS02

Receptor Information
>5gsa Chain B (length=363) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
CKYSFKCVNSLKEDHNQPLFGVQFNWHSKEGDPLVFATVGSNRVTLYECH
SQGEIRLLQSYVDADADENFYTCAWTYDSNTSHPLLAVAGSRGIIRIINP
ITMQCIKHYVGHGNAINELKFHPRDPNLLLSVSKDHALRLWNIQTDTLVA
IFGGVEGHRDEVLSADYDLLGEKIMSCGMDHSLKLWRINSKRMMNAIKES
YDYNPNKTNRPFISQKIHFPDFSTRDIHRNYVDCVRWLGDLILSKSCENA
IVCWKPGKMEDDIDKIKPSESNVTILGRFDYSQCDIWYMRFSMDFWQKML
ALGNQVGKLYVWDLEVEDPHKAKCTTLTHHKCGAAIRQTSFSRDSSILIA
VCDDASIWRWDRL
Ligand information
Ligand ID73K
InChIInChI=1S/C17H15N5O3S/c1-26(23,24)14-6-4-12(5-7-14)15-10-19-17(22-11-20-21-16(15)22)18-9-13-3-2-8-25-13/h2-8,10-11H,9H2,1H3,(H,18,19)
InChIKeyDYIRSNMPIZZNBK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.5CS(=O)(=O)c1ccc(cc1)c2cnc(n3c2nnc3)NCc4ccco4
CACTVS 3.385C[S](=O)(=O)c1ccc(cc1)c2cnc(NCc3occc3)n4cnnc24
FormulaC17 H15 N5 O3 S
NameN-(furan-2-ylmethyl)-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
ChEMBLCHEMBL4065484
DrugBank
ZINC
PDB chain5gsa Chain B Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5gsa An allosteric PRC2 inhibitor targeting the H3K27me3 binding pocket of
Resolution2.49 Å
Binding residue
(original residue number in PDB)		F97 Y148 N194 K211 L240 D310 Y365 R367 R414
Binding residue
(residue number reindexed from 1)		F20 Y71 N117 K134 L163 D233 Y288 R290 R337
Annotation score1
Binding affinityMOAD: Kd=82.5nM
BindingDB: Kd=82nM,IC50=53.5nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5gsa, PDBe:5gsa, PDBj:5gsa
PDBsum5gsa
PubMed28135235
UniProtO75530|EED_HUMAN Polycomb protein EED (Gene Name=EED)

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