Structure of PDB 5h13 Chain A Binding Site BS01

Receptor Information
>5h13 Chain A (length=361) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GILENLYFQGKKCKYSFKCVNSLKEDHNQPLFGVQFNWHLVFATVGSNRV
TLYECHSQGEIRLLQSYVDADADENFYTCAWTYDSNTSHPLLAVAGSRGI
IRIINPITMQCIKHYVGHGNAINELKFHPRDPNLLLSVSKDHALRLWNIQ
TDTLVAIFGGVEGHRDEVLSADYDLLGEKIMSCGMDHSLKLWRINSKRMM
NAIKESYDYFISQKIHFPDFSTRDIHRNYVDCVRWLGDLILSKSCENAIV
CWKPGKMEDDIDKIKPSESNVTILGRFDYSQCDIWYMRFSMDFWQKMLAL
GNQVGKLYVWDLEVEDPHKAKCTTLTHHKCGAAIRQTSFSRDSSILIAVC
DDASIWRWDRL
Ligand information
Ligand IDLQA
InChIInChI=1S/C25H23N3O4/c1-14(2)32-21-5-4-15(8-22(21)29-3)17-10-20-18-11-24-23(30-13-31-24)9-16(18)6-7-28(20)25(27)19(17)12-26/h4-5,8-11,14,27H,6-7,13H2,1-3H3/b27-25-
InChIKeyLVLOUZWLCDLTGX-RFBIWTDZSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1cc(ccc1OC(C)C)C2=C(C#N)C(=N)N3CCc4cc5OCOc5cc4C3=C2
OpenEye OEToolkits 2.0.6[H]/N=C\1/C(=C(C=C2N1CCc3c2cc4c(c3)OCO4)c5ccc(c(c5)OC)OC(C)C)C#N
OpenEye OEToolkits 2.0.6CC(C)Oc1ccc(cc1OC)C2=C(C(=N)N3CCc4cc5c(cc4C3=C2)OCO5)C#N
FormulaC25 H23 N3 O4
Name4-azanylidene-2-(3-methoxy-4-propan-2-yloxy-phenyl)-6,7-dihydro-[1,3]benzodioxolo[6,5-a]quinolizine-3-carbonitrile
ChEMBL
DrugBank
ZINC
PDB chain5h13 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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PDB5h13 Discovery and Molecular Basis of a Diverse Set of Polycomb Repressive Complex 2 Inhibitors Recognition by EED
Resolution1.9 Å
Binding residue
(original residue number in PDB)		P95 F97 N146 Y148 N194 Y365 R367 R414
Binding residue
(residue number reindexed from 1)		P30 F32 N75 Y77 N123 Y286 R288 R335
Annotation score1
Binding affinityMOAD: ic50=11.58uM
PDBbind-CN: -logKd/Ki=4.94,IC50=11.58uM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5h13, PDBe:5h13, PDBj:5h13
PDBsum5h13
PubMed28072869
UniProtO75530|EED_HUMAN Polycomb protein EED (Gene Name=EED)

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