Structure of PDB 5ad2 Chain A Binding Site BS01

Receptor Information

>5ad2 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

ETU

InChI

InChI=1S/C24H30ClN7O2/c1-17-23(33)29(2)13-14-30(17)15-16-34-20-5-3-18(4-6-20)19-9-11-31(12-10-19)22-8-7-21-26-27-24(25)32(21)28-22/h3-8,17,19H,9-16H2,1-2H3/t17-/m1/s1

InChIKey

IPCCFHHXDRGUOQ-QGZVFWFLSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.7.6	C[C@@H]1C(=O)N(CCN1CCOc2ccc(cc2)C3CCN(CC3)c4ccc5nnc(n5n4)Cl)C
CACTVS 3.385	C[C@H]1N(CCOc2ccc(cc2)C3CCN(CC3)c4ccc5nnc(Cl)n5n4)CCN(C)C1=O
OpenEye OEToolkits 1.7.6	CC1C(=O)N(CCN1CCOc2ccc(cc2)C3CCN(CC3)c4ccc5nnc(n5n4)Cl)C
CACTVS 3.385	C[CH]1N(CCOc2ccc(cc2)C3CCN(CC3)c4ccc5nnc(Cl)n5n4)CCN(C)C1=O

Formula

C24 H30 Cl N7 O2

Name

(3R)-4-(2-{4-[1-(3-chloro[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-piperidinyl]phenoxy}ethyl)-1,3-dimethyl-2-piperazinone

PDB chain

5ad2 Chain A Residue 1169 [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	5ad2 Potent and Selective Bivalent Inhibitors of Bet Bromodomains
Resolution	2.01 Å
Binding residue (original residue number in PDB)	W81 F83 Y139 D145 I146 M149
Binding residue (residue number reindexed from 1)	W40 F42 Y98 D104 I105 M108
Annotation score	1
Binding affinity	MOAD: Kd=63nM BindingDB: Ki=316nM,IC50=25nM

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:5ad2, PDBe:5ad2, PDBj:5ad2
PDBsum	5ad2
PubMed	27775716
UniProt	O60885\|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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