Structure of PDB 7lau Chain A Binding Site BS01

Receptor Information
>7lau Chain A (length=108) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TNQLQYLHKVVMKALWKHQFAWPFRQPVDAVKLGLPDYHKIIKQPMDMGT
IKRRLENNYYWAASECMQDFNTMFTNCYIYNKPTDDIVLMAQTLEKIFLQ
KVASMPQE
Ligand information
Ligand IDVYJ
InChIInChI=1S/C36H46N8O3/c1-4-47-32-23-25(34(45)43-17-15-26(16-18-43)42-21-19-40(2)20-22-42)13-14-29(32)38-36-37-24-31-33(39-36)44(27-9-5-6-10-27)30-12-8-7-11-28(30)35(46)41(31)3/h7-8,11-14,23-24,26-27H,4-6,9-10,15-22H2,1-3H3,(H,37,38,39)
InChIKeyXVBGRTMNFNMINE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCOc1cc(ccc1Nc2ncc3c(n2)N(c4ccccc4C(=O)N3C)C5CCCC5)C(=O)N6CCC(CC6)N7CCN(CC7)C
CACTVS 3.385CCOc1cc(ccc1Nc2ncc3N(C)C(=O)c4ccccc4N(C5CCCC5)c3n2)C(=O)N6CCC(CC6)N7CCN(C)CC7
ACDLabs 12.01C1(CCN(CC1)C(c6cc(c(Nc4ncc3N(C(=O)c2ccccc2N(c3n4)C5CCCC5)C)cc6)OCC)=O)N7CCN(C)CC7
FormulaC36 H46 N8 O3
Name11-cyclopentyl-2-({2-ethoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenyl}amino)-5-methyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
ChEMBLCHEMBL2381340
DrugBank
ZINCZINC000096270216
PDB chain7lau 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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PDB7lau Differential BET Bromodomain Inhibition by Dihydropteridinone and Pyrimidodiazepinone Kinase Inhibitors.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		W97 P98 Q101 V103 N156 I162
Binding residue
(residue number reindexed from 1)		W22 P23 Q26 V28 N81 I87
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links