Structure of PDB 2yel Chain A Binding Site BS01

Receptor Information

>2yel 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

WSH

InChI

InChI=1S/C25H21N5O2/c1-17-28-29-24-23(27-25(31)32-16-18-10-4-2-5-11-18)26-22(19-12-6-3-7-13-19)20-14-8-9-15-21(20)30(17)24/h2-15,23H,16H2,1H3,(H,27,31)/t23-/m0/s1

InChIKey

TUWDLUFFAHHNEF-QHCPKHFHSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.7.0	Cc1nnc2n1-c3ccccc3C(=NC2NC(=O)OCc4ccccc4)c5ccccc5
CACTVS 3.370	Cc1nnc2[CH](NC(=O)OCc3ccccc3)N=C(c4ccccc4)c5ccccc5n12
CACTVS 3.370	Cc1nnc2[C@H](NC(=O)OCc3ccccc3)N=C(c4ccccc4)c5ccccc5n12
OpenEye OEToolkits 1.7.0	Cc1nnc2n1-c3ccccc3C(=N[C@H]2NC(=O)OCc4ccccc4)c5ccccc5
ACDLabs 12.01	O=C(OCc1ccccc1)NC4N=C(c2ccccc2n3c4nnc3C)c5ccccc5

Formula

C25 H21 N5 O2

Name

BENZYL [(4R)-1-METHYL-6-PHENYL-4H-[1,2,4]TRIAZOLO[4,3-A][1,4]BENZODIAZEPIN-4-YL]CARBAMATE

PDB chain

2yel Chain A Residue 1170 [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	2yel Discovery and Characterization of Small Molecule Inhibitors of the Bet Family Bromodomains.
Resolution	1.65 Å
Binding residue (original residue number in PDB)	W81 P82 L92 L94 N140 I146
Binding residue (residue number reindexed from 1)	W40 P41 L51 L53 N99 I105
Annotation score	1
Binding affinity	MOAD: ic50=15.5nM PDBbind-CN: -logKd/Ki=7.28,Kd=52.5nM BindingDB: Kd=19nM,IC50=15.5nM

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:2yel, PDBe:2yel, PDBj:2yel
PDBsum	2yel
PubMed	21568322
UniProt	O60885\|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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