Structure of PDB 3i9j Chain B Binding Site BS02

Receptor Information
>3i9j Chain B (length=251) Species: 6500 (Aplysia californica) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IVPTRELENVFLGRCKDYEITRYLDILPRVRSDCSALWKDFFKAFSFKNP
CDLDLGSYKDFFTSAQQQLPKNKVMFWSGVYDEAHDYANTGRKYITLEDT
LPGYMLNSLVWCGQRANPGFNEKVCPDFKTCPVQARESFWGMASSSYAHS
AEGEVTYMVDGSNPKVPAYRPDSFFGKYELPNLTNKVTRVKVIVLHRLGE
KIIEKCGAGSLLDLEKLVKAKHFAFDCVENPRAVLFLLCSDNPNARECRL
A
Ligand information
Ligand IDNCA
InChIInChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)
InChIKeyDFPAKSUCGFBDDF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(cnc1)C(=O)N
CACTVS 3.341NC(=O)c1cccnc1
ACDLabs 10.04O=C(N)c1cccnc1
FormulaC6 H6 N2 O
NameNICOTINAMIDE
ChEMBLCHEMBL1140
DrugBankDB02701
ZINCZINC000000005878
PDB chain3i9j Chain B Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3i9j Structural basis for enzymatic evolution from a dedicated ADP-ribosyl cyclase to a multifunctional NAD hydrolase
Resolution2.18 Å
Binding residue
(original residue number in PDB)		E98 W140 F174
Binding residue
(residue number reindexed from 1)		E98 W140 F174
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) E98 F174 E179
Catalytic site (residue number reindexed from 1) E98 F174 E179
Enzyme Commision number 2.4.99.20: 2'-phospho-ADP-ribosyl cyclase/2'-phospho-cyclic-ADP-ribose transferase.
3.2.2.-
Gene Ontology
Molecular Function
GO:0003953 NAD+ nucleosidase activity
GO:0016740 transferase activity
GO:0016787 hydrolase activity
GO:0016849 phosphorus-oxygen lyase activity
GO:0061809 NAD+ nucleotidase, cyclic ADP-ribose generating
Biological Process
GO:0007338 single fertilization
GO:0030890 positive regulation of B cell proliferation
Cellular Component
GO:0005886 plasma membrane
GO:0016020 membrane
GO:0031410 cytoplasmic vesicle

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3i9j, PDBe:3i9j, PDBj:3i9j
PDBsum3i9j
PubMed19640846
UniProtP29241|NADA_APLCA ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase

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