Structure of PDB 5l97 Chain A Binding Site BS01

Receptor Information
>5l97 Chain A (length=116) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMSVKKPKRDDSKDLALCSMILTEMETHEDAWPFLLPVNLKLVPGYKKVI
KKPMDFSTIREKLSSGQYPNLETFALDVRLVFDNCETFNEDDSDIGRAGH
NMRKYFEKKWTDTFKV
Ligand information
Ligand ID6RW
InChIInChI=1S/C12H18N2O2S/c1-9-10(6-4-8-13-9)14-11-5-3-7-12(11)17(2,15)16/h4,6,8,11-12,14H,3,5,7H2,1-2H3/t11-,12+/m1/s1
InChIKeyBFFKQDIRHHTNOE-NEPJUHHUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.5Cc1c(cccn1)NC2CCCC2S(=O)(=O)C
OpenEye OEToolkits 2.0.5Cc1c(cccn1)NC2CCC[C@@H]2S(=O)(=O)C
CACTVS 3.385Cc1ncccc1N[C@@H]2CCC[C@@H]2[S](C)(=O)=O
CACTVS 3.385Cc1ncccc1N[CH]2CCC[CH]2[S](C)(=O)=O
FormulaC12 H18 N2 O2 S
Name2-methyl-~{N}-[(2~{S})-2-methylsulfonylcyclopentyl]pyridin-3-amine
ChEMBL
DrugBank
ZINCZINC000091495797
PDB chain5l97 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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PDB5l97 Derivatives of 3-Amino-2-methylpyridine as BAZ2B Bromodomain Ligands: In Silico Discovery and in Crystallo Validation.
Resolution2.05 Å
Binding residue
(original residue number in PDB)		W1887 P1888 P1892 V1893 N1944
Binding residue
(residue number reindexed from 1)		W32 P33 P37 V38 N89
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=3.00,IC50>1000uM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5l97, PDBe:5l97, PDBj:5l97
PDBsum5l97
PubMed27731638
UniProtQ9UIF8|BAZ2B_HUMAN Bromodomain adjacent to zinc finger domain protein 2B (Gene Name=BAZ2B)

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