Structure of PDB 4rvr Chain A Binding Site BS01

Receptor Information
>4rvr Chain A (length=117) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMSVKKPKRDDSKDLALCSMILTEMETHEDAWPFLLPVNLKLVPGYKKVI
KKPMDFSTIREKLSSGQYPNLETFALDVRLVFDNCETFNEDDSDIGRAGH
NMRKYFEKKWTDTFKVS
Ligand information
Ligand ID3WQ
InChIInChI=1S/C20H21NO4S/c1-4-11-25-15-9-10-21-18(14(2)22)13-17(19(21)12-15)16-7-5-6-8-20(16)26(3,23)24/h5-10,12-13H,4,11H2,1-3H3
InChIKeyKHWCPNJRJCNVRI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCCOc1ccn2c(c1)c(cc2C(=O)C)c3ccccc3S(=O)(=O)C
ACDLabs 12.01O=S(=O)(c3ccccc3c1cc(C(=O)C)n2c1cc(OCCC)cc2)C
CACTVS 3.385CCCOc1ccn2c(cc(c2c1)c3ccccc3[S](C)(=O)=O)C(C)=O
FormulaC20 H21 N O4 S
Name1-{1-[2-(methylsulfonyl)phenyl]-7-propoxyindolizin-3-yl}ethanone
ChEMBLCHEMBL3739699
DrugBank
ZINCZINC000095930485
PDB chain4rvr Chain A Residue 2001 [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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PDB4rvr Discovery and Characterization of GSK2801, a Selective Chemical Probe for the Bromodomains BAZ2A and BAZ2B.
Resolution1.98 Å
Binding residue
(original residue number in PDB)		W1887 P1888 P1892 V1893 V1898 I1950
Binding residue
(residue number reindexed from 1)		W32 P33 P37 V38 V43 I95
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.87,Kd=136nM
BindingDB: Kd=60nM,IC50=430nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:4rvr, PDBe:4rvr, PDBj:4rvr
PDBsum4rvr
PubMed25799074
UniProtQ9UIF8|BAZ2B_HUMAN Bromodomain adjacent to zinc finger domain protein 2B (Gene Name=BAZ2B)

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