Structure of PDB 3r2j Chain C Binding Site BS02

Receptor Information
>3r2j Chain C (length=198) Species: 5671 (Leishmania infantum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LCVTVSSTTDVLIIADMQVDFLAPGGSLHVKGGEALLDGINAVSSQLPFR
YQVATQDWHPENHCSFVTHGGPWPPHCVQGSAGAQLHAGLHTQRINAVIR
KGVTQQADSYSAFVEDNGVSTGLAGLLHSIGARRVFVCGVAYDFCVFFTA
MDARKNGFSVVLLEDLTAAVDDAAWSARTAELKDAGVVLLKSSALVAE
Ligand information
Ligand IDNIO
InChIInChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)
InChIKeyPVNIIMVLHYAWGP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)c1cccnc1
OpenEye OEToolkits 1.5.0c1cc(cnc1)C(=O)O
CACTVS 3.341OC(=O)c1cccnc1
FormulaC6 H5 N O2
NameNICOTINIC ACID
ChEMBLCHEMBL573
DrugBankDB00627
ZINCZINC000000001795
PDB chain3r2j Chain C Residue 311 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3r2j The Leishmania nicotinamidase is essential for NAD(+) production and parasite proliferation.
Resolution2.68 Å
Binding residue
(original residue number in PDB)		D32 L44 D73 W89 H92 C161
Binding residue
(residue number reindexed from 1)		D16 L28 D57 W73 H76 C145
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) D32 D73 H75 S81 H92 K117 D124 A157 C161
Catalytic site (residue number reindexed from 1) D16 D57 H59 S65 H76 K101 D108 A141 C145
Enzyme Commision number 3.5.1.19: nicotinamidase.
Gene Ontology
Molecular Function
GO:0016787 hydrolase activity
GO:0046872 metal ion binding
Biological Process
GO:0019363 pyridine nucleotide biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3r2j, PDBe:3r2j, PDBj:3r2j
PDBsum3r2j
PubMed21819459
UniProtA4HRG8

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