Structure of PDB 9f1k Chain A Binding Site BS01

Receptor Information

>9f1k 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

A1H81

InChI

InChI=1S/C36H51N7O4/c1-27-36(28(2)47-39-27)30-10-13-33-32(25-30)38-34(14-9-29-7-11-31(12-8-29)46-23-6-16-40(3)4)43(33)22-21-41-17-19-42(20-18-41)26-35(44)37-15-24-45-5/h7-8,10-13,25H,6,9,14-24,26H2,1-5H3,(H,37,44)

InChIKey

ZLYGYWHWWJLPIA-UHFFFAOYSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1c(c(on1)C)c2ccc3c(c2)nc(n3CCN4CCN(CC4)CC(=O)NCCOC)CCc5ccc(cc5)OCCCN(C)C
CACTVS 3.385	COCCNC(=O)CN1CCN(CC1)CCn2c(CCc3ccc(OCCCN(C)C)cc3)nc4cc(ccc24)c5c(C)onc5C

Formula

C36 H51 N7 O4

Name

2-[4-[2-[2-[2-[4-[3-(dimethylamino)propoxy]phenyl]ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]ethyl]piperazin-1-yl]-N-(2-methoxyethyl)ethanamide

ChEMBL

DrugBank

ZINC

PDB chain

9f1k 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	9f1k First bromodomain of BRD4 in complex with ISOX-DUAL based inhibitor 30
Resolution	1.61 Å
Binding residue (original residue number in PDB)	W81 P82 V87 K91 L92 N140 D145 I146 M149
Binding residue (residue number reindexed from 1)	W39 P40 V45 K49 L50 N98 D103 I104 M107
Annotation score	1

External links

PDB	RCSB:9f1k, PDBe:9f1k, PDBj:9f1k
PDBsum	9f1k
PubMed
UniProt	O60885\|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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