Structure of PDB 6mh1 Chain A Binding Site BS01

Receptor Information

>6mh1 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

JQP

InChI

InChI=1S/C26H27FN6/c1-17-13-18(2)15-21(14-17)31-26-29-12-9-23(32-26)25-24(19-3-5-20(27)6-4-19)30-16-33(25)22-7-10-28-11-8-22/h3-6,9,12-16,22,28H,7-8,10-11H2,1-2H3,(H,29,31,32)

InChIKey

DGOVBHLIYNOJOQ-UHFFFAOYSA-N

SMILES

Software	SMILES
CACTVS 3.385	Cc1cc(C)cc(Nc2nccc(n2)c3n(cnc3c4ccc(F)cc4)C5CCNCC5)c1
ACDLabs 12.01	c2(nc(Nc1cc(C)cc(C)c1)ncc2)c5c(c3ccc(F)cc3)ncn5C4CCNCC4
OpenEye OEToolkits 2.0.6	Cc1cc(cc(c1)Nc2nccc(n2)c3c(ncn3C4CCNCC4)c5ccc(cc5)F)C

Formula

C26 H27 F N6

Name

N-(3,5-dimethylphenyl)-4-[4-(4-fluorophenyl)-1-(piperidin-4-yl)-1H-imidazol-5-yl]pyrimidin-2-amine

PDB chain

6mh1 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	6mh1 Molecular Basis for the N-Terminal Bromodomain-and-Extra-Terminal-Family Selectivity of a Dual Kinase-Bromodomain Inhibitor.
Resolution	1.6 Å
Binding residue (original residue number in PDB)	W81 F83 V87 L92 L94 Y97 C136 N140 I146
Binding residue (residue number reindexed from 1)	W40 F42 V46 L51 L53 Y56 C95 N99 I105
Annotation score	1
Binding affinity	MOAD: ic50=1.7uM PDBbind-CN: -logKd/Ki=5.92,Kd=1.2uM BindingDB: Kd=1200nM,IC50=1700nM

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:6mh1, PDBe:6mh1, PDBj:6mh1
PDBsum	6mh1
PubMed	30253095
UniProt	O60885\|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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