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Structure of PDB 7mcf Chain A Binding Site BS01

Receptor Information
>7mcf 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]
RQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDM
GTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLF
LQKINELP
Ligand information
Ligand IDYX4
InChIInChI=1S/C29H30F2N6O2/c1-16-26(36(4)35-34-16)18-14-22-24(33-15-18)19-7-8-20(29(2,3)38)23(31)28(19)37(22)27(17-9-12-39-13-10-17)25-21(30)6-5-11-32-25/h5-8,11,14-15,17,27,38H,9-10,12-13H2,1-4H3/t27-/m0/s1
InChIKeyGJGSUFHIMBFZFP-MHZLTWQESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c(n(nn1)C)c2cc3c(c4ccc(c(c4n3C(c5c(cccn5)F)C6CCOCC6)F)C(C)(C)O)nc2
OpenEye OEToolkits 2.0.7Cc1c(n(nn1)C)c2cc3c(c4ccc(c(c4n3[C@H](c5c(cccn5)F)C6CCOCC6)F)C(C)(C)O)nc2
CACTVS 3.385Cn1nnc(C)c1c2cnc3c(c2)n([C@@H](C4CCOCC4)c5ncccc5F)c6c(F)c(ccc36)C(C)(C)O
CACTVS 3.385Cn1nnc(C)c1c2cnc3c(c2)n([CH](C4CCOCC4)c5ncccc5F)c6c(F)c(ccc36)C(C)(C)O
ACDLabs 12.01CC(C)(O)c1ccc2c(n(c3cc(cnc32)c2c(C)nnn2C)C(C2CCOCC2)c2ncccc2F)c1F
FormulaC29 H30 F2 N6 O2
Name2-{3-(1,4-dimethyl-1H-1,2,3-triazol-5-yl)-6-fluoro-5-[(S)-(3-fluoropyridin-2-yl)(oxan-4-yl)methyl]-5H-pyrido[3,2-b]indol-7-yl}propan-2-ol
ChEMBLCHEMBL5027930
DrugBank
ZINC
PDB chain7mcf Chain A Residue 301 [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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PDB7mcf Development of BET inhibitors as potential treatments for cancer: A search for structural diversity.
Resolution2.19 Å
Binding residue
(original residue number in PDB)		W81 P82 F83 L92 I146
Binding residue
(residue number reindexed from 1)		W24 P25 F26 L35 I89
Annotation score1
Binding affinityBindingDB: IC50=<5nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:7mcf, PDBe:7mcf, PDBj:7mcf
PDBsum7mcf
PubMed33991625
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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