Structure of PDB 5fg6 Chain A Binding Site BS01

Receptor Information
>5fg6 Chain A (length=118) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RLTPLTVLLRSVLDQLQDKDPARIFAQPVSLKEVPDYLDHIKHPMDFATM
RKRLEAQGYKNLHEFEEDFDLIIDNCMKYNARDTVFYRAAVRLRDQGGVV
LRQARREVDSIGLEEASG
Ligand information
Ligand ID5XE
InChIInChI=1S/C17H18BrN3O4S/c1-10-7-11(18)5-6-16(10)26(23,24)19-12-8-13-14(9-15(12)25-4)21(3)17(22)20(13)2/h5-9,19H,1-4H3
InChIKeyYUNQZQREIHWDQT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1cc2N(C)C(=O)N(C)c2cc1N[S](=O)(=O)c3ccc(Br)cc3C
OpenEye OEToolkits 2.0.4Cc1cc(ccc1S(=O)(=O)Nc2cc3c(cc2OC)N(C(=O)N3C)C)Br
FormulaC17 H18 Br N3 O4 S
Name4-bromanyl-~{N}-(6-methoxy-1,3-dimethyl-2-oxidanylidene-benzimidazol-5-yl)-2-methyl-benzenesulfonamide
ChEMBLCHEMBL3770173
DrugBank
ZINCZINC000028049103
PDB chain5fg6 Chain A Residue 705 [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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PDB5fg6 Crystal structure of the bromodomain of human BRD1 (BRPF2) in complex with OF-1 chemical probe
Resolution1.1 Å
Binding residue
(original residue number in PDB)		I586 F587 V591 E595 F648
Binding residue
(residue number reindexed from 1)		I24 F25 V29 E33 F86
Annotation score1
Binding affinityBindingDB: IC50=128nM,Kd=500nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5fg6, PDBe:5fg6, PDBj:5fg6
PDBsum5fg6
PubMed
UniProtO95696|BRD1_HUMAN Bromodomain-containing protein 1 (Gene Name=BRD1)

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