Structure of PDB 5xi2 Chain A Binding Site BS01

Receptor Information

>5xi2 Chain A (length=124) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

MNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKL
NLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKP
GDDIVLMAEALEKLFLQKINELPT

Ligand information

Ligand ID

8F9

InChI

InChI=1S/C22H27N3O/c1-14-5-7-17(8-6-14)15(2)23-18-9-12-20-21(13-18)25(19-10-11-19)16(3)22(26)24(20)4/h5-9,12-13,15-16,19,23H,10-11H2,1-4H3/t15-,16+/m0/s1

InChIKey

UJLYWYBIZBFHNH-JKSUJKDBSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.6	Cc1ccc(cc1)[C@H](C)Nc2ccc3c(c2)N([C@@H](C(=O)N3C)C)C4CC4
OpenEye OEToolkits 2.0.6	Cc1ccc(cc1)C(C)Nc2ccc3c(c2)N(C(C(=O)N3C)C)C4CC4
CACTVS 3.385	C[CH](Nc1ccc2N(C)C(=O)[CH](C)N(C3CC3)c2c1)c4ccc(C)cc4
CACTVS 3.385	C[C@H](Nc1ccc2N(C)C(=O)[C@@H](C)N(C3CC3)c2c1)c4ccc(C)cc4

Formula

C22 H27 N3 O

Name

(3~{R})-4-cyclopropyl-1,3-dimethyl-6-[[(1~{S})-1-(4-methylphenyl)ethyl]amino]-3~{H}-quinoxalin-2-one

PDB chain

5xi2 Chain A Residue 201 [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	5xi2 BRD4 bound with compound Bdi2
Resolution	1.909 Å
Binding residue (original residue number in PDB)	W81 P82 L92 L94 Y97 Y139 N140
Binding residue (residue number reindexed from 1)	W39 P40 L50 L52 Y55 Y97 N98
Annotation score	1
Binding affinity	BindingDB: IC50=52nM

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:5xi2, PDBe:5xi2, PDBj:5xi2
PDBsum	5xi2
PubMed
UniProt	O60885\|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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