Structure of PDB 4z93 Chain A Binding Site BS01

Receptor Information

>4z93 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

4LD

InChI

InChI=1S/C24H23N5O2/c1-11-21(23(28-27-11)14-5-6-14)24-22-15-10-19(30-4)16(20-12(2)29-31-13(20)3)9-18(15)26-17(22)7-8-25-24/h7-10,14,26H,5-6H2,1-4H3,(H,27,28)

InChIKey

WHDUHJYPRJXLGF-UHFFFAOYSA-N

SMILES

Software	SMILES
CACTVS 3.385	COc1cc2c([nH]c3ccnc(c4c(C)[nH]nc4C5CC5)c23)cc1c6c(C)onc6C
ACDLabs 12.01	COc4cc2c1c(nccc1nc2cc4c3c(C)onc3C)c5c(nnc5C6CC6)C
OpenEye OEToolkits 1.9.2	Cc1c(c(n[nH]1)C2CC2)c3c4c(ccn3)[nH]c5c4cc(c(c5)c6c(noc6C)C)OC

Formula

C24 H23 N5 O2

Name

1-(3-cyclopropyl-5-methyl-1H-pyrazol-4-yl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-5H-pyrido[4,3-b]indole

PDB chain

4z93 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	4z93 Structure-Based Design of gamma-Carboline Analogues as Potent and Specific BET Bromodomain Inhibitors.
Resolution	1.27 Å
Binding residue (original residue number in PDB)	W374 P375 F376 L385 C429 N433 V439
Binding residue (residue number reindexed from 1)	W26 P27 F28 L37 C81 N85 V91
Annotation score	1
Binding affinity	MOAD: Kd=44.6nM PDBbind-CN: -logKd/Ki=7.35,Kd=44.6nM BindingDB: Kd=47nM,Ki=12nM,IC50=37nM

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:4z93, PDBe:4z93, PDBj:4z93
PDBsum	4z93
PubMed	26080064
UniProt	O60885\|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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