Structure of PDB 5l99 Chain A Binding Site BS01

Receptor Information
>5l99 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 ID6S0
InChIInChI=1S/C15H15N3S/c1-10(18-13-4-3-6-16-11(13)2)12-8-15-14(17-9-12)5-7-19-15/h3-10,18H,1-2H3/t10-/m0/s1
InChIKeyBHXCHKMTMFQWLX-JTQLQIEISA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[CH](Nc1cccnc1C)c2cnc3ccsc3c2
OpenEye OEToolkits 2.0.5Cc1c(cccn1)N[C@@H](C)c2cc3c(ccs3)nc2
OpenEye OEToolkits 2.0.5Cc1c(cccn1)NC(C)c2cc3c(ccs3)nc2
CACTVS 3.385C[C@H](Nc1cccnc1C)c2cnc3ccsc3c2
FormulaC15 H15 N3 S
Name2-methyl-~{N}-[(1~{S})-1-thieno[3,2-b]pyridin-6-ylethyl]pyridin-3-amine
ChEMBL
DrugBank
ZINC
PDB chain5l99 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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PDB5l99 Derivatives of 3-Amino-2-methylpyridine as BAZ2B Bromodomain Ligands: In Silico Discovery and in Crystallo Validation.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		P1888 F1889 V1893 N1944
Binding residue
(residue number reindexed from 1)		P33 F34 V38 N89
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=3.32,IC50=481uM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5l99, PDBe:5l99, PDBj:5l99
PDBsum5l99
PubMed27731638
UniProtQ9UIF8|BAZ2B_HUMAN Bromodomain adjacent to zinc finger domain protein 2B (Gene Name=BAZ2B)

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