Structure of PDB 2hjh Chain B Binding Site BS03

Receptor Information
>2hjh Chain B (length=326) Species: 4932 (Saccharomyces cerevisiae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PLAKKQTVRLIKDLQRVLCTRLRLSNFFTIDHFIQKLHTARKILVLTGAG
VSTSLGIPDFRSSEGFYSKIKHLGLDDPQDVFNYNIFMHDPSVFYNIANM
VLPPEKIYSPLHSFIKMLQMKGKLLRNYTQNIDNLESYAGISTDKLVQCH
GSFATATCVTCHWNLPGERIFNKIRNLELPLCPYCYKKRREYFSMSERPP
YILNSYGVLKPDITFFGEALPNKFHKSIREDILECDLLICIGTSLKVAPV
SEIVNMVPSHVPQVLINRDPVKHAEFDLSLLGYCDDIAAMVAQKCGWTIP
HKKWNDLKNKNFKCQEKDKGVYVVTS
Ligand information
Ligand IDNCA
InChIInChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)
InChIKeyDFPAKSUCGFBDDF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(cnc1)C(=O)N
CACTVS 3.341NC(=O)c1cccnc1
ACDLabs 10.04O=C(N)c1cccnc1
FormulaC6 H6 N2 O
NameNICOTINAMIDE
ChEMBLCHEMBL1140
DrugBankDB02701
ZINCZINC000000005878
PDB chain2hjh Chain B Residue 901 [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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PDB2hjh Autoregulation of the yeast Sir2 deacetylase by reaction and trapping of a pseudosubstrate motif in the active site
Resolution1.85 Å
Binding residue
(original residue number in PDB)		I271 P272 F274 F280 V315
Binding residue
(residue number reindexed from 1)		I57 P58 F60 F66 V101
Annotation score5
Binding affinityBindingDB: IC50=<50000nM
Enzymatic activity
Catalytic site (original residue number in PDB) P272 D273 F274 R275 N345 D347 H364
Catalytic site (residue number reindexed from 1) P58 D59 F60 R61 N131 D133 H150
Enzyme Commision number 2.3.1.286: protein acetyllysine N-acetyltransferase.
Gene Ontology

View graph for
Molecular Function
External links
PDB RCSB:2hjh, PDBe:2hjh, PDBj:2hjh
PDBsum2hjh
PubMed
UniProtP06700|SIR2_YEAST NAD-dependent histone deacetylase SIR2 (Gene Name=SIR2)

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