Structure of PDB 4uiy Chain A Binding Site BS01

Receptor Information

>4uiy 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

5V2

InChI

InChI=1S/C21H20F3N3O3S2/c1-27-11-16(12-3-2-4-13(9-12)21(22,23)24)18-15(20(27)28)10-17(31-18)19(25)26-14-5-7-32(29,30)8-6-14/h2-4,9-11,14H,5-8H2,1H3,(H2,25,26)

InChIKey

UCISVEKCUIGBJX-UHFFFAOYSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.7.6	CN1C=C(c2c(cc(s2)C(=N)NC3CCS(=O)(=O)CC3)C1=O)c4cccc(c4)C(F)(F)F
CACTVS 3.385	CN1C=C(c2cccc(c2)C(F)(F)F)c3sc(cc3C1=O)C(=N)NC4CC[S](=O)(=O)CC4

Formula

C21 H20 F3 N3 O3 S2

Name

N-[1,1-bis(oxidanylidene)thian-4-yl]-5-methyl-4-oxidanylidene-7-[3-(trifluoromethyl)phenyl]thieno[3,2-c]pyridine-2-carboximidamide

PDB chain

4uiy Chain A Residue 1172 [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	4uiy The Discovery of I-Brd9, a Selective Cell Active Chemical Probe for Bromodomain Containing Protein 9 Inhibition.
Resolution	1.3 Å
Binding residue (original residue number in PDB)	W81 P82 V87 L92 N140 K141 D144 I146
Binding residue (residue number reindexed from 1)	W40 P41 V46 L51 N99 K100 D103 I105
Annotation score	1
Binding affinity	MOAD: ic50=0.00000001M PDBbind-CN: -logKd/Ki=5.60,IC50=2.51uM

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:4uiy, PDBe:4uiy, PDBj:4uiy
PDBsum	4uiy
PubMed	25856009
UniProt	O60885\|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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