Structure of PDB 5ij7 Chain F Binding Site BS01

Receptor Information

>5ij7 Chain F (length=360) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

SFKCVNSLKEDHNQPLFGVQFNWHSKEGDPLVFATVGSNRVTLYECHSQG
EIRLLQSYVDADADENFYTCAWTYDSNTSHPLLAVAGSRGIIRIINPITM
QCIKHYVGHGNAINELKFHPRDPNLLLSVSKDHALRLWNIQTDTLVAIFG
GVEGHRDEVLSADYDLLGEKIMSCGMDHSLKLWRINSKRMMNAIKESYDY
NPNKTNRPFISQKIHFPDFSTRDIHRNYVDCVRWLGDLILSKSCENAIVC
WKPGKMEDDIDKIKPSESNVTILGRFDYSQCDIWYMRFSMDFWQKMLALG
NQVGKLYVWDLEVEDPHKAKCTTLTHHKCGAAIRQTSFSRDSSILIAVCD
DASIWRWDRL

Ligand information

Ligand ID

6BN

InChI

InChI=1S/C26H31Cl2N3O5/c1-4-16-11-14(2)29-24(33)19(16)13-31-10-7-18-20(27)12-21(23(28)22(18)26(31)35)36-17-5-8-30(9-6-17)25(34)15(3)32/h11-12,15,17,32H,4-10,13H2,1-3H3,(H,29,33)/t15-/m1/s1

InChIKey

KBXFBLWYHFRQAH-OAHLLOKOSA-N

SMILES

Software	SMILES
ACDLabs 12.01	c12c(cc(c(c1C(=O)N(CC2)CC3=C(C=C(C)NC3=O)CC)Cl)OC4CCN(CC4)C(=O)C(O)C)Cl
OpenEye OEToolkits 2.0.4	CCC1=C(C(=O)NC(=C1)C)CN2CCc3c(cc(c(c3C2=O)Cl)OC4CCN(CC4)C(=O)C(C)O)Cl
CACTVS 3.385	CCC1=C(CN2CCc3c(Cl)cc(OC4CCN(CC4)C(=O)[C@@H](C)O)c(Cl)c3C2=O)C(=O)NC(=C1)C
OpenEye OEToolkits 2.0.4	CCC1=C(C(=O)NC(=C1)C)CN2CCc3c(cc(c(c3C2=O)Cl)OC4CCN(CC4)C(=O)[C@@H](C)O)Cl
CACTVS 3.385	CCC1=C(CN2CCc3c(Cl)cc(OC4CCN(CC4)C(=O)[CH](C)O)c(Cl)c3C2=O)C(=O)NC(=C1)C

Formula

C26 H31 Cl2 N3 O5

Name

5,8-dichloro-2-[(4-ethyl-6-methyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-7-({1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl}oxy)-3,4-dihydroisoquinolin-1(2H)-one

PDB chain

5ij7 Chain B Residue 9001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	5ij7 Polycomb repressive complex 2 structure with inhibitor reveals a mechanism of activation and drug resistance.
Resolution	2.62 Å
Binding residue (original residue number in PDB)	R222 D223
Binding residue (residue number reindexed from 1)	R156 D157
Annotation score	1

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:5ij7, PDBe:5ij7, PDBj:5ij7
PDBsum	5ij7
PubMed	27122193
UniProt	O75530\|EED_HUMAN Polycomb protein EED (Gene Name=EED)

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