Structure of PDB 5h24 Chain A Binding Site BS02

Receptor Information

>5h24 Chain A (length=364) 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
SYDYNPNKTNRPFISQKIHFPDFSTRDIHRNYVDCVRWLGDLILSKSCEN
AIVCWKPGKMEDDIDKIKPSESNVTILGRFDYSQCDIWYMRFSMDFWQKM
LALGNQVGKLYVWDLEVEDPHKAKCTTLTHHKCGAAIRQTSFSRDSSILI
AVCDDASIWRWDRL

Ligand information

Ligand ID

LQG

InChI

InChI=1S/C12H9N5O/c13-6-9-3-4-11-16-15-8-17(11)12(9)14-7-10-2-1-5-18-10/h1-5,8,14H,7H2

InChIKey

HNQBUBGQBZCBSB-UHFFFAOYSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.6	c1cc(oc1)CNc2c(ccc3n2cnn3)C#N
CACTVS 3.385	N#Cc1ccc2nncn2c1NCc3occc3

Formula

C12 H9 N5 O

Name

5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile

PDB chain

5h24 Chain A Residue 501 [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	5h24 Discovery of First-in-Class, Potent, and Orally Bioavailable Embryonic Ectoderm Development (EED) Inhibitor with Robust Anticancer Efficacy
Resolution	2.5 Å
Binding residue (original residue number in PDB)	F97 Y148 N194 K211 L240 D310 Y365 R367
Binding residue (residue number reindexed from 1)	F21 Y72 N118 K135 L164 D234 Y289 R291
Annotation score	1
Binding affinity	BindingDB: IC50=1000nM

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:5h24, PDBe:5h24, PDBj:5h24
PDBsum	5h24
PubMed	28092155
UniProt	O75530\|EED_HUMAN Polycomb protein EED (Gene Name=EED)

[Back to BioLiP]