Structure of PDB 5w55 Chain A Binding Site BS01

Receptor Information

>5w55 Chain A (length=123) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

TNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKL
NLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKP
GDDIVLMAEALEKLFLQKINELP

Ligand information

Ligand ID

X30

InChI

InChI=1S/C32H40N8O3/c1-5-40-26-9-7-6-8-24(26)31(42)37(3)27-21-33-32(35-29(27)40)34-25-11-10-22(20-28(25)43-4)30(41)39-14-12-23(13-15-39)38-18-16-36(2)17-19-38/h6-11,20-21,23H,5,12-19H2,1-4H3,(H,33,34,35)

InChIKey

GKFWANXSNUUAGB-UHFFFAOYSA-N

SMILES

Software	SMILES
CACTVS 3.385	CCN1c2ccccc2C(=O)N(C)c3cnc(Nc4ccc(cc4OC)C(=O)N5CCC(CC5)N6CCN(C)CC6)nc13
ACDLabs 12.01	N1(CCN(CC1)C6CCN(C(=O)c2ccc(c(c2)OC)Nc3nc4c(cn3)N(C(c5c(N4CC)cccc5)=O)C)CC6)C
OpenEye OEToolkits 2.0.6	CCN1c2ccccc2C(=O)N(c3c1nc(nc3)Nc4ccc(cc4OC)C(=O)N5CCC(CC5)N6CCN(CC6)C)C

Formula

C32 H40 N8 O3

Name

11-ethyl-2-({2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenyl}amino)-5-methyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one

ChEMBL

DrugBank

ZINC

PDB chain

5w55 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	5w55 Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor JWG048
Resolution	1.354 Å
Binding residue (original residue number in PDB)	W81 P82 L92 L94 Y139 N140
Binding residue (residue number reindexed from 1)	W39 P40 L50 L52 Y97 N98
Annotation score	1

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:5w55, PDBe:5w55, PDBj:5w55
PDBsum	5w55
PubMed
UniProt	O60885\|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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