Structure of PDB 8px8 Chain A Binding Site BS01

Receptor Information
>8px8 Chain A (length=110) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LSEQLKHCNGILKELLSKKHAAYAWPFYKPVDASALGLHDYHDIIKHPMD
LSTVKRKMENRDYRDAQEFAADVRLMFSNCYKYNPPDHDVVAMARKLQDV
FEFRYAKMPD
Ligand information
Ligand IDI0U
InChIInChI=1S/C22H25BrN4O2/c1-14-9-17(13-25(3)22(14)29)21-24-19-10-18(23)6-7-20(19)27(21)12-16-5-4-8-26(11-16)15(2)28/h6-7,9-10,13,16H,4-5,8,11-12H2,1-3H3/t16-/m1/s1
InChIKeyTWBOQOYETRQSEE-MRXNPFEDSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN1C=C(C=C(C)C1=O)c2nc3cc(Br)ccc3n2C[CH]4CCCN(C4)C(C)=O
OpenEye OEToolkits 2.0.7CC1=CC(=CN(C1=O)C)c2nc3cc(ccc3n2CC4CCCN(C4)C(=O)C)Br
OpenEye OEToolkits 2.0.7CC1=CC(=CN(C1=O)C)c2nc3cc(ccc3n2C[C@@H]4CCCN(C4)C(=O)C)Br
CACTVS 3.385CN1C=C(C=C(C)C1=O)c2nc3cc(Br)ccc3n2C[C@@H]4CCCN(C4)C(C)=O
FormulaC22 H25 Br N4 O2
Name5-[5-bromanyl-1-[[(3~{S})-1-ethanoylpiperidin-3-yl]methyl]benzimidazol-2-yl]-1,3-dimethyl-pyridin-2-one
ChEMBL
DrugBank
ZINC
PDB chain8px8 Chain A Residue 503 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8px8 Structure Guided Design of a Domain Selective Bromodomain and Extra Terminal (BET) N-Terminal Bromodomain Chemical Probe
Resolution1.603 Å
Binding residue
(original residue number in PDB)		W370 P371 F372 V376 L381 N429 D434 V435
Binding residue
(residue number reindexed from 1)		W25 P26 F27 V31 L36 N84 D89 V90
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:8px8, PDBe:8px8, PDBj:8px8
PDBsum8px8
PubMed37967462
UniProtP25440|BRD2_HUMAN Bromodomain-containing protein 2 (Gene Name=BRD2)

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