Structure of PDB 3s2s Chain D Binding Site BS01

Receptor Information
>3s2s Chain D (length=181) Species: 1309 (Streptococcus mutans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SKALISIDYTYDFVADDGKLTAGKPAQAISKAIAQVTQKAYDNGDYIFFT
IDGHDEGDDFHPETKLFPPHNIKGTSGRDLYGALADFYQKHENDKRVFWM
DKRHYSAFSGTDLDIRLRERRVDTVVLTGVLTDICVLHTAIDAYNLGYQI
EVVQSAVASLSQENHQFALNHLQNVLGATII
Ligand information
Ligand IDZN
InChIInChI=1S/Zn/q+2
InChIKeyPTFCDOFLOPIGGS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[Zn++]
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Zn+2]
FormulaZn
NameZINC ION
ChEMBLCHEMBL1236970
DrugBankDB14532
ZINC
PDB chain3s2s Chain D Residue 184 [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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PDB3s2s Get phases from arsenic anomalous scattering: de novo SAD phasing of two protein structures crystallized in cacodylate buffer
Resolution1.7 Å
Binding residue
(original residue number in PDB)		D53 H55 E64 H71
Binding residue
(residue number reindexed from 1)		D52 H54 E63 H70
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D9 D53 H55 H71 K103 R104 L132 C136
Catalytic site (residue number reindexed from 1) D8 D52 H54 H70 K102 R103 L131 C135
Enzyme Commision number 3.5.1.19: nicotinamidase.
Gene Ontology
Molecular Function
GO:0016787 hydrolase activity
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:3s2s, PDBe:3s2s, PDBj:3s2s
PDBsum3s2s
PubMed21912678
UniProtQ8DSG2

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