Structure of PDB 5coi Chain A Binding Site BS01

Receptor Information
>5coi Chain A (length=132) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HHLVPRGSNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQ
PVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTN
CYIYNKPGDDIVLMAEALEKLFLQKINELPTE
Ligand information
Ligand ID55K
InChIInChI=1S/C20H22N2O5S/c1-2-22-15-8-9-16(13-6-5-7-14(17(13)15)18(22)23)28(26,27)21-12-20(19(24)25)10-3-4-11-20/h5-9,21H,2-4,10-12H2,1H3,(H,24,25)
InChIKeyQRVNUWSLHXSXMK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCN1C(=O)c2cccc3c2c1ccc3[S](=O)(=O)NCC4(CCCC4)C(O)=O
OpenEye OEToolkits 1.9.2CCN1c2ccc(c3c2c(ccc3)C1=O)S(=O)(=O)NCC4(CCCC4)C(=O)O
ACDLabs 12.01C1C(CCC1)(C(O)=O)CNS(=O)(c2c4c3c(cc2)N(C(c3ccc4)=O)CC)=O
FormulaC20 H22 N2 O5 S
Name1-({[(1-ethyl-2-oxo-1,2-dihydrobenzo[cd]indol-6-yl)sulfonyl]amino}methyl)cyclopentanecarboxylic acid
ChEMBLCHEMBL3780462
DrugBank
ZINCZINC000263620949
PDB chain5coi 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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PDB5coi Discovery of Benzo[cd]indol-2(1H)-ones as Potent and Specific BET Bromodomain Inhibitors: Structure-Based Virtual Screening, Optimization, and Biological Evaluation
Resolution1.62 Å
Binding residue
(original residue number in PDB)		W81 P82 F83 L92 L94 N140 M149
Binding residue
(residue number reindexed from 1)		W46 P47 F48 L57 L59 N105 M114
Annotation score1
Binding affinityMOAD: ic50=2.58uM
BindingDB: IC50=2580nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5coi, PDBe:5coi, PDBj:5coi
PDBsum5coi
PubMed26731490
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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