Structure of PDB 6c7r Chain A Binding Site BS01

Receptor Information

>6c7r Chain A (length=108) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

RQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDM
GTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLF
LQKINELP

Ligand information

Ligand ID

EO4

InChI

InChI=1S/C24H25N7O2/c1-11-21(12(2)33-30-11)16-8-18-15(9-19(16)32-5)22-23(27-18)25-13(3)26-24(22)28-20-10-17(14-6-7-14)29-31(20)4/h8-10,14H,6-7H2,1-5H3,(H2,25,26,27,28)

InChIKey

JIYPVUCBRQNICX-UHFFFAOYSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.6	Cc1c(c(on1)C)c2cc3c(cc2OC)c4c([nH]3)nc(nc4Nc5cc(nn5C)C6CC6)C
ACDLabs 12.01	c1(c(C)noc1C)c2cc6c(cc2OC)c5c(nc(nc5Nc3n(nc(c3)C4CC4)C)C)n6
CACTVS 3.385	COc1cc2c([nH]c3nc(C)nc(Nc4cc(nn4C)C5CC5)c23)cc1c6c(C)onc6C

Formula

C24 H25 N7 O2

Name

N-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine

PDB chain

6c7r 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	6c7r Structure-Based Discovery of CF53 as a Potent and Orally Bioavailable Bromodomain and Extra-Terminal (BET) Bromodomain Inhibitor.
Resolution	1.5 Å
Binding residue (original residue number in PDB)	W81 P82 F83 V87 L92 D145 I146 M149
Binding residue (residue number reindexed from 1)	W24 P25 F26 V30 L35 D88 I89 M92
Annotation score	1
Binding affinity	MOAD: Kd=2.2nM PDBbind-CN: -logKd/Ki=9.00,Ki<1nM BindingDB: Kd=0.800000nM,Ki=<1.000000nM,IC50=2.0nM

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:6c7r, PDBe:6c7r, PDBj:6c7r
PDBsum	6c7r
PubMed	30015487
UniProt	O60885\|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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