Structure of PDB 6c7q Chain A Binding Site BS01

Receptor Information

>6c7q Chain A (length=112) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

KVSEQLKCCSGILKEMFAKKHAAYAWPFYKPVDVEALGLHDYCDIIKHPM
DMSTIKSKLEAREYRDAQEFGADVRLMFSNCYKYNPPDHEVVAMARKLQD
VFEMRFAKMPDE

Ligand information

Ligand ID

EO1

InChI

InChI=1S/C25H23N7O2/c1-12-21(13(2)34-31-12)17-10-18-16(11-20(17)33-5)22-24(28-18)26-14(3)27-25(22)29-23-15-8-6-7-9-19(15)32(4)30-23/h6-11H,1-5H3,(H2,26,27,28,29,30)

InChIKey

MQUZTKXBCFOZRW-UHFFFAOYSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.6	Cc1c(c(on1)C)c2cc3c(cc2OC)c4c([nH]3)nc(nc4Nc5c6ccccc6n(n5)C)C
CACTVS 3.385	COc1cc2c([nH]c3nc(C)nc(Nc4nn(C)c5ccccc45)c23)cc1c6c(C)onc6C
ACDLabs 12.01	c6(c(c1c(OC)cc5c(c1)nc2c5c(nc(n2)C)Nc4c3c(cccc3)n(C)n4)c(C)no6)C

Formula

C25 H23 N7 O2

Name

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

PDB chain

6c7q Chain A Residue 501 [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	6c7q Structure-Based Discovery of CF53 as a Potent and Orally Bioavailable Bromodomain and Extra-Terminal (BET) Bromodomain Inhibitor.
Resolution	1.51 Å
Binding residue (original residue number in PDB)	W374 P375 F376 L385 C429 Y432 N433 H437 V439 M442
Binding residue (residue number reindexed from 1)	W26 P27 F28 L37 C81 Y84 N85 H89 V91 M94
Annotation score	1
Binding affinity	PDBbind-CN: -logKd/Ki=9.15,Ki=0.7nM BindingDB: Ki=0.700000nM,IC50=9.1nM

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:6c7q, PDBe:6c7q, PDBj:6c7q
PDBsum	6c7q
PubMed	30015487
UniProt	O60885\|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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