Structure of PDB 7qjg Chain B Binding Site BS02

Receptor Information
>7qjg Chain B (length=357) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KCKYSFKCVNSLKEDHNQPLFGVQFNWHSKEGDPLVFATVGSNRVTLYEC
HSQGEIRLLQSYVDADADENFYTCAWTYDSNTSHPLLAVAGSRGIIRIIN
PITMQCIKHYVGHGNAINELKFHPRDPNLLLSVSKDHALRLWNIQTDTLV
AIFGGVEGHRDEVLSADYDLLGEKIMSCGMDHSLKLWRINSKRMMNAIKE
SYDYPFISQKIHFPDFSTRDIHRNYVDCVRWLGDLILSKSCENAIVCWKP
GKMEDDIDKIKPSESNVTILGRFDYSQCDIWYMRFSMDFWQKMLALGNQV
GKLYVWDLEVEDPHKAKCTTLTHHKCGAAIRQTSFSRDSSILIAVCDDAS
IWRWDRL
Ligand information
Ligand IDEKR
InChIInChI=1S/C23H24N6O/c1-28(2)14-16-6-8-17(9-7-16)20-13-25-23(29-15-26-27-22(20)29)24-12-19-5-3-4-18-10-11-30-21(18)19/h3-9,13,15H,10-12,14H2,1-2H3,(H,24,25)
InChIKeyKSSJMTFPUHOMMH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN(C)Cc1ccc(cc1)c2cnc(n3c2nnc3)NCc4cccc5c4OCC5
CACTVS 3.385CN(C)Cc1ccc(cc1)c2cnc(NCc3cccc4CCOc34)n5cnnc25
FormulaC23 H24 N6 O
NameN-(2,3-dihydro-1-benzofuran-7-ylmethyl)-8-[4-[(dimethylamino)methyl]phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
ChEMBLCHEMBL5179144
DrugBank
ZINC
PDB chain7qjg Chain B Residue 503 [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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PDB7qjg Discovery of the Clinical Candidate MAK683: An EED-Directed, Allosteric, and Selective PRC2 Inhibitor for the Treatment of Advanced Malignancies.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		F97 Y148 N194 K211 D310 Y365 R367 R414 D430
Binding residue
(residue number reindexed from 1)		F21 Y72 N118 K135 D227 Y282 R284 R331 D347
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:7qjg, PDBe:7qjg, PDBj:7qjg
PDBsum7qjg
PubMed35352560
UniProtO75530|EED_HUMAN Polycomb protein EED (Gene Name=EED)

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