Structure of PDB 2ydw Chain C Binding Site BS01

Receptor Information

>2ydw Chain C (length=107) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

TNQLQYLHKVVMKALWKHQFAWPFRQPVDAVKLGLPDYHKIIKQPMDMGT
IKRRLENNYYWAASECMQDFNTMFTNCYIYNKPTDDIVLMAQTLEKIFLQ
KVASMPQ

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

2ydw Chain C Residue 1183 [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	2ydw Discovery and Characterization of Small Molecule Inhibitors of the Bet Family Bromodomains.
Resolution	1.9 Å
Binding residue (original residue number in PDB)	W97 P98 V103 L110 Y155 N156 K157
Binding residue (residue number reindexed from 1)	W22 P23 V28 L35 Y80 N81 K82
Annotation score	1
Binding affinity	MOAD: Kd=46nM BindingDB: Kd=52nM,IC50=29.9nM

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:2ydw, PDBe:2ydw, PDBj:2ydw
PDBsum	2ydw
PubMed	21568322
UniProt	P25440\|BRD2_HUMAN Bromodomain-containing protein 2 (Gene Name=BRD2)

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