Structure of PDB 7lak Chain A Binding Site BS01

Receptor Information

>7lak Chain A (length=120) Species: 9606 (Homo sapiens)

GRVTNQLQYLHKVVMKALWKHQFAWPFRQPVDAVKLGLPDYHKIIKQPMD
MGTIKRRLENNYYWAASECMQDFNTMFTNCYIYNKPTDDIVLMAQTLEKI
FLQKVASMPQEEQELVVTIP

Ligand information

• Ligand ID: IBI
• InChI: InChI=1S/C34H50N8O3/c1-6-28-33(44)39(4)29-20-35-34(38-31(29)42(28)22(2)3)37-27-14-9-24(19-30(27)45-5)32(43)36-25-10-12-26(13-11-25)41-17-15-40(16-18-41)21-23-7-8-23/h9,14,19-20,22-23,25-26,28H,6-8,10-13,15-18,21H2,1-5H3,(H,36,43)(H,35,37,38)/t25-,26-,28-/m1/s1
• InChIKey: SXNJFOWDRLKDSF-STROYTFGSA-N
• SMILES:
  CACTVS 3.341: CC[CH]1N(C(C)C)c2nc(Nc3ccc(cc3OC)C(=O)N[CH]4CC[CH](CC4)N5CCN(CC5)CC6CC6)ncc2N(C)C1=O
  OpenEye OEToolkits 1.5.0: CCC1C(=O)N(c2cnc(nc2N1C(C)C)Nc3ccc(cc3OC)C(=O)NC4CCC(CC4)N5CCN(CC5)CC6CC6)C
  OpenEye OEToolkits 1.5.0: CC[C@@H]1C(=O)N(c2cnc(nc2N1C(C)C)Nc3ccc(cc3OC)C(=O)NC4CCC(CC4)N5CCN(CC5)CC6CC6)C
  CACTVS 3.341: CC[C@H]1N(C(C)C)c2nc(Nc3ccc(cc3OC)C(=O)N[C@H]4CC[C@@H](CC4)N5CCN(CC5)CC6CC6)ncc2N(C)C1=O
  ACDLabs 10.04: O=C6N(c1c(nc(nc1)Nc2ccc(cc2OC)C(=O)NC5CCC(N3CCN(CC3)CC4CC4)CC5)N(C(C)C)C6CC)C
• Formula: C34 H50 N8 O3
• Name: N-{trans-4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl}-4-{[(7R)-7-ethyl-5-methyl-8-(1-methylethyl)-6-oxo-5,6,7,8-tetrahydropteridin-2-yl]amino}-3-methoxybenzamide;
  Volasertib
• ChEMBL: CHEMBL1233528
• DrugBank: DB12062
• PDB chain: 7lak Chain A Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7lak Differential BET Bromodomain Inhibition by Dihydropteridinone and Pyrimidodiazepinone Kinase Inhibitors.
• Resolution: 1.831 Å
• Binding residue (original residue number in PDB): W97 P98 Q101 V103 Y155 N156 I162
• Binding residue (residue number reindexed from 1): W25 P26 Q29 V31 Y83 N84 I90
• Annotation score: 1

External links

• PDB: RCSB:7lak, PDBe:7lak, PDBj:7lak
• PDBsum: 7lak
• PubMed: 34710325
• UniProt: P25440|BRD2_HUMAN Bromodomain-containing protein 2 (Gene Name=BRD2)