Structure of PDB 5m3a Chain A Binding Site BS01

Receptor Information

>5m3a 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

InChI=1S/C16H14N6O/c1-11-18-19-15-9-8-14(20-22(11)15)13-10-17-21(2)16(13)23-12-6-4-3-5-7-12/h3-10H,1-2H3

PABNTFSOLMJZLZ-UHFFFAOYSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.6	Cc1nnc2n1nc(cc2)c3cnn(c3Oc4ccccc4)C
CACTVS 3.385	Cn1ncc(c1Oc2ccccc2)c3ccc4nnc(C)n4n3

Formula

C16 H14 N6 O

Name

3-methyl-6-(1-methyl-5-phenoxy-pyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine

PDB chain

5m3a Chain A Residue 303 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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PDB	5m3a Direct NMR Probing of Hydration Shells of Protein Ligand Interfaces and Its Application to Drug Design.
Resolution	1.65 Å
Binding residue (original residue number in PDB)	W81 P82 L92 N140 I146
Binding residue (residue number reindexed from 1)	W40 P41 L51 N99 I105
Annotation score	1
Binding affinity	PDBbind-CN: -logKd/Ki=5.70,IC50=2uM BindingDB: IC50=2000nM

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:5m3a, PDBe:5m3a, PDBj:5m3a
PDBsum	5m3a
PubMed	28910100
UniProt	O60885\|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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