Structure of PDB 5h14 Chain B Binding Site BS02

Receptor Information

>5h14 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 ID

LQB

InChI

InChI=1S/C20H20N4O2/c1-14-11-15(2)23(21-14)20-12-18(7-8-19(20)24(25)26)22-10-9-16-5-3-4-6-17(16)13-22/h3-8,11-12H,9-10,13H2,1-2H3

InChIKey

PNNJMGGZMFGNDB-UHFFFAOYSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.6	Cc1cc(n(n1)c2cc(ccc2[N+](=O)[O-])N3CCc4ccccc4C3)C
CACTVS 3.385	Cc1cc(C)n(n1)c2cc(ccc2[N+]([O-])=O)N3CCc4ccccc4C3

Formula

C20 H20 N4 O2

Name

2-[3-(3,5-dimethylpyrazol-1-yl)-4-nitro-phenyl]-3,4-dihydro-1H-isoquinoline

PDB chain

5h14 Chain B Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

Global view

Local view

Structure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]

PDB	5h14 Discovery and Molecular Basis of a Diverse Set of Polycomb Repressive Complex 2 Inhibitors Recognition by EED
Resolution	1.9 Å
Binding residue (original residue number in PDB)	F97 Y148 N194 L240 D310 Y365 R367
Binding residue (residue number reindexed from 1)	F21 Y72 N118 L164 D227 Y282 R284
Annotation score	1
Binding affinity	MOAD: ic50=8.76uM

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:5h14, PDBe:5h14, PDBj:5h14
PDBsum	5h14
PubMed	28072869
UniProt	O75530\|EED_HUMAN Polycomb protein EED (Gene Name=EED)

[Back to BioLiP]