Structure of PDB 3r2j Chain D Binding Site BS02

Receptor Information

>3r2j Chain D (length=199) Species: 5671 (Leishmania infantum)

TLCVTVSSTTDVLIIADMQVDFLAPGGSLHVKGGEALLDGINAVSSQLPF
RYQVATQDWHPENHCSFVTHGGPWPPHCVQGSAGAQLHAGLHTQRINAVI
RKGVTQQADSYSAFVEDNGVSTGLAGLLHSIGARRVFVCGVAYDFCVFFT
AMDARKNGFSVVLLEDLTAAVDDAAWSARTAELKDAGVVLLKSSALVAE

Ligand information

• Ligand ID: NIO
• InChI: InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)
• InChIKey: PVNIIMVLHYAWGP-UHFFFAOYSA-N
• SMILES:
  ACDLabs 10.04: O=C(O)c1cccnc1
  OpenEye OEToolkits 1.5.0: c1cc(cnc1)C(=O)O
  CACTVS 3.341: OC(=O)c1cccnc1
• Formula: C6 H5 N O2
• Name: NICOTINIC ACID
• ChEMBL: CHEMBL573
• DrugBank: DB00627
• ZINC: ZINC000000001795
• PDB chain: 3r2j Chain D Residue 311

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3r2j The Leishmania nicotinamidase is essential for NAD(+) production and parasite proliferation.
• Resolution: 2.68 Å
• Binding residue (original residue number in PDB): D32 D73 W89 H92 A157 F160 C161
• Binding residue (residue number reindexed from 1): D17 D58 W74 H77 A142 F145 C146
• Annotation score: 5

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

External links

• PDB: RCSB:3r2j, PDBe:3r2j, PDBj:3r2j
• PDBsum: 3r2j
• PubMed: 21819459
• UniProt: A4HRG8