Structure of PDB 6cd5 Chain A Binding Site BS01

Receptor Information
>6cd5 Chain A (length=125) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVK
LNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNK
PGDDIVLMAEALEKLFLQKINELPT
Ligand information
Ligand IDR4L
InChIInChI=1S/C35H44N8O3/c1-39-18-20-41(21-19-39)25-14-16-42(17-15-25)33(44)24-12-13-28(31(22-24)46-3)37-35-36-23-30-32(38-35)43(26-8-4-5-9-26)29-11-7-6-10-27(29)34(45)40(30)2/h6-7,10-13,22-23,25-26H,4-5,8-9,14-21H2,1-3H3,(H,36,37,38)
InChIKeyOXSKLFUMHBJZNS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1cc(ccc1Nc2ncc3N(C)C(=O)c4ccccc4N(C5CCCC5)c3n2)C(=O)N6CCC(CC6)N7CCN(C)CC7
OpenEye OEToolkits 1.9.2CN1CCN(CC1)C2CCN(CC2)C(=O)c3ccc(c(c3)OC)Nc4ncc5c(n4)N(c6ccccc6C(=O)N5C)C7CCCC7
ACDLabs 12.01O=C2c7ccccc7N(c1nc(ncc1N2C)Nc3ccc(cc3OC)C(=O)N5CCC(N4CCN(CC4)C)CC5)C6CCCC6
FormulaC35 H44 N8 O3
Name11-cyclopentyl-2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]carbonyl-phenyl]amino]-5-methyl-pyrimido[4,5-b][1,4]benzodiazepin-6-one
ChEMBL
DrugBank
ZINCZINC000098209348
PDB chain6cd5 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

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB6cd5 Structural and Atropisomeric Factors Governing the Selectivity of Pyrimido-benzodiazipinones as Inhibitors of Kinases and Bromodomains.
Resolution1.58 Å
Binding residue
(original residue number in PDB)		W81 P82 F83 L92 L94 Y139 N140 I146
Binding residue
(residue number reindexed from 1)		W40 P41 F42 L51 L53 Y98 N99 I105
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.81,Kd=156nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:6cd5, PDBe:6cd5, PDBj:6cd5
PDBsum6cd5
PubMed30102854
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

[Back to BioLiP]