Structure of PDB 3rop Chain A Binding Site BS02

Receptor Information

>3rop Chain A (length=252) Species: 9606 (Homo sapiens)

RWRQTWSGPGTTKRFPETVLARCVKYTEIHPEMRHVDCQSVWDAFKGAFI
SKHPCDITEEDYQPLMKLGTQTVPCNKILLWSRIKDLAHQFTQVQRDMFT
LEDTLLGYLADDLTWCGEFDTSKINYQSCPDWRKDCSNNPVSVFWKTVSR
RFAEAACDVVHVMLDGSRSKIFDKDSTFGSVEVHNLQPEKVQTLEAWVIH
GGREDSRDLCQDPTIKELESIISKRNIQFSCKNIYRPDKFLQCVKNPEDS
SC

Ligand information

• Ligand ID: NCA
• InChI: InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)
• InChIKey: DFPAKSUCGFBDDF-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: c1cc(cnc1)C(=O)N
  CACTVS 3.341: NC(=O)c1cccnc1
  ACDLabs 10.04: O=C(N)c1cccnc1
• Formula: C6 H6 N2 O
• Name: NICOTINAMIDE
• ChEMBL: CHEMBL1140
• DrugBank: DB02701
• ZINC: ZINC000000005878
• PDB chain: 3rop Chain A Residue 302

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3rop Catalysis-based inhibitors of the calcium signaling function of CD38.
• Resolution: 1.94 Å
• Binding residue (original residue number in PDB): W125 E146 W189 T221
• Binding residue (residue number reindexed from 1): W81 E102 W145 T177
• Annotation score: 5

Enzymatic activity

• Catalytic site (original residue number in PDB): E146 T221 E226
• Catalytic site (residue number reindexed from 1): E102 T177 E182
• Enzyme Commision number: 2.4.99.20: 2'-phospho-ADP-ribosyl cyclase/2'-phospho-cyclic-ADP-ribose transferase.
  3.2.2.-
  3.2.2.6: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase.

Gene Ontology

Molecular Function

• GO:0061809 NAD+ nucleotidase, cyclic ADP-ribose generating

External links

• PDB: RCSB:3rop, PDBe:3rop, PDBj:3rop
• PDBsum: 3rop
• PubMed: 22142305
• UniProt: P28907|CD38_HUMAN ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (Gene Name=CD38)