Structure of PDB 6fo5 Chain A Binding Site BS01

Receptor Information

>6fo5 Chain A (length=127) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVK
LNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNK
PGDDIVLMAEALEKLFLQKINELPTEE

Ligand information

Ligand ID

DZH

InChI

InChI=1S/C25H26N6O5S/c1-2-30-15-26-23-22(30)24(33)29-25(34)31(23)14-17-8-6-16(7-9-17)13-27-37(35,36)19-10-11-20-18(12-19)4-3-5-21(32)28-20/h6-12,15,27H,2-5,13-14H2,1H3,(H,28,32)(H,29,33,34)

InChIKey

GUZDPSZLHQZPSV-UHFFFAOYSA-N

SMILES

Software	SMILES
CACTVS 3.385	CCn1cnc2N(Cc3ccc(CN[S](=O)(=O)c4ccc5NC(=O)CCCc5c4)cc3)C(=O)NC(=O)c12
OpenEye OEToolkits 2.0.6	CCn1cnc2c1C(=O)NC(=O)N2Cc3ccc(cc3)CNS(=O)(=O)c4ccc5c(c4)CCCC(=O)N5

Formula

C25 H26 N6 O5 S

Name

~{N}-[[4-[[7-ethyl-2,6-bis(oxidanylidene)purin-3-yl]methyl]phenyl]methyl]-2-oxidanylidene-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide

PDB chain

6fo5 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	6fo5 Integrated Strategy for Lead Optimization Based on Fragment Growing: The Diversity-Oriented-Target-Focused-Synthesis Approach.
Resolution	0.95 Å
Binding residue (original residue number in PDB)	P82 F83 L92 L94 N140 D145 M149
Binding residue (residue number reindexed from 1)	P41 F42 L51 L53 N99 D104 M108
Annotation score	1
Binding affinity	MOAD: Kd=0.19uM PDBbind-CN: -logKd/Ki=6.72,Kd=0.19uM BindingDB: IC50=251nM,Kd=190nM

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:6fo5, PDBe:6fo5, PDBj:6fo5
PDBsum	6fo5
PubMed	29883107
UniProt	O60885\|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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