Structure of PDB 7qk4 Chain A Binding Site BS02

Receptor Information
>7qk4 Chain A (length=350) 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
YDYPFISQKIHFPDFSTRDIHRNYVDCVRWLGDLILSKSCENAIVCWKPG
KMEDDIDKIKPSESNVTILGRFDYSQCDIWYMRFSMDFWQKMLALGNQVG
KLYVWDLEVECTTLTHHKCGAAIRQTSFSRDSSILIAVCDDASIWRWDRL
Ligand information
Ligand IDEJR
InChIInChI=1S/C20H17FN6O/c1-12-13(3-2-7-22-12)16-10-24-20(27-11-25-26-19(16)27)23-9-15-14-6-8-28-18(14)5-4-17(15)21/h2-5,7,10-11H,6,8-9H2,1H3,(H,23,24)
InChIKeyXLIBABIFOBYHSV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c(cccn1)c2cnc(n3c2nnc3)NCc4c(ccc5c4CCO5)F
CACTVS 3.385Cc1ncccc1c2cnc(NCc3c(F)ccc4OCCc34)n5cnnc25
FormulaC20 H17 F N6 O
NameN-[(5-fluoranyl-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2-methylpyridin-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
ChEMBLCHEMBL4755618
DrugBank
ZINC
PDB chain7qk4 Chain A Residue 504 [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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PDB7qk4 Discovery of the Clinical Candidate MAK683: An EED-Directed, Allosteric, and Selective PRC2 Inhibitor for the Treatment of Advanced Malignancies.
Resolution1.602 Å
Binding residue
(original residue number in PDB)		F97 Y148 N194 K211 D310 Y365 M366 R367
Binding residue
(residue number reindexed from 1)		F20 Y71 N117 K134 D226 Y281 M282 R283
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:7qk4, PDBe:7qk4, PDBj:7qk4
PDBsum7qk4
PubMed35352560
UniProtO75530|EED_HUMAN Polycomb protein EED (Gene Name=EED)

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