Structure of PDB 3r2j Chain A Binding Site BS02

Receptor Information
>3r2j Chain A (length=199) Species: 5671 (Leishmania infantum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TLCVTVSSTTDVLIIADMQVDFLAPGGSLHVKGGEALLDGINAVSSQLPF
RYQVATQDWHPENHCSFVTHGGPWPPHCVQGSAGAQLHAGLHTQRINAVI
RKGVTQQADSYSAFVEDNGVSTGLAGLLHSIGARRVFVCGVAYDFCVFFT
AMDARKNGFSVVLLEDLTAAVDDAAWSARTAELKDAGVVLLKSSALVAE
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 A 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)		L44 D73 W89 H92 A157 F160 C161
Binding residue
(residue number reindexed from 1)		L29 D58 W74 H77 A142 F145 C146
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) D17 D58 H60 S66 H77 K102 D109 A142 C146
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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