Structure of PDB 5khm Chain B Binding Site BS01

Receptor Information
>5khm Chain B (length=126) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVK
LNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNK
PGDDIVLMAEALEKLFLQKINELPTE
Ligand information
Ligand IDXNH
InChIInChI=1S/C25H33N7O3/c1-18-24(33)29(2)14-15-30(18)16-17-35-21-6-4-19(5-7-21)20-10-12-31(13-11-20)23-9-8-22-26-27-25(34-3)32(22)28-23/h4-9,18,20H,10-17H2,1-3H3/t18-/m1/s1
InChIKeyRSMYFSPOTCDHHJ-GOSISDBHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.5C[C@@H]1C(=O)N(CCN1CCOc2ccc(cc2)C3CCN(CC3)c4ccc5nnc(n5n4)OC)C
CACTVS 3.385COc1nnc2ccc(nn12)N3CCC(CC3)c4ccc(OCCN5CCN(C)C(=O)[C@H]5C)cc4
OpenEye OEToolkits 2.0.5CC1C(=O)N(CCN1CCOc2ccc(cc2)C3CCN(CC3)c4ccc5nnc(n5n4)OC)C
CACTVS 3.385COc1nnc2ccc(nn12)N3CCC(CC3)c4ccc(OCCN5CCN(C)C(=O)[CH]5C)cc4
FormulaC25 H33 N7 O3
Name(3~{R})-4-[2-[4-[1-(3-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]phenoxy]ethyl]-1,3-dimethyl-piperazin-2-one
ChEMBLCHEMBL4078100
DrugBankDB17018
ZINCZINC000575441177
PDB chain5khm Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5khm Optimization of a Series of Bivalent Triazolopyridazine Based Bromodomain and Extraterminal Inhibitors: The Discovery of (3R)-4-[2-[4-[1-(3-Methoxy-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-piperidyl]phenoxy]ethyl]-1,3-dimethyl-piperazin-2-one (AZD5153).
Resolution1.48 Å
Binding residue
(original residue number in PDB)		W81 F83 N140 D145 I146
Binding residue
(residue number reindexed from 1)		W40 F42 N99 D104 I105
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.30,Ki=5nM
BindingDB: Ki=126nM,IC50=20nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5khm, PDBe:5khm, PDBj:5khm
PDBsum5khm
PubMed27528113
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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