Structure of PDB 7qju Chain A Binding Site BS02

Receptor Information
>7qju Chain A (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 IDEKF
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)24-12-18-4-3-5-21-19(18)10-11-30-21/h3-9,13,15H,10-12,14H2,1-2H3,(H,24,25)
InChIKeyKCSVXFVJXLVYFS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN(C)Cc1ccc(cc1)c2cnc(NCc3cccc4OCCc34)n5cnnc25
OpenEye OEToolkits 2.0.7CN(C)Cc1ccc(cc1)c2cnc(n3c2nnc3)NCc4cccc5c4CCO5
FormulaC23 H24 N6 O
NameN-(2,3-dihydro-1-benzofuran-4-ylmethyl)-8-[4-[(dimethylamino)methyl]phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
ChEMBLCHEMBL5178353
DrugBank
ZINC
PDB chain7qju Chain A 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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PDB7qju 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)		P95 F97 Y148 N194 K211 L240 D310 Y365 M366 R367
Binding residue
(residue number reindexed from 1)		P19 F21 Y72 N118 K135 L164 D227 Y282 M283 R284
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:7qju, PDBe:7qju, PDBj:7qju
PDBsum7qju
PubMed35352560
UniProtO75530|EED_HUMAN Polycomb protein EED (Gene Name=EED)

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