Structure of PDB 1r16 Chain A Binding Site BS01

Receptor Information
>1r16 Chain A (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 IDN
InChIInChI=1S/C5H11O7P/c6-3-1-11-4(5(3)7)2-12-13(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/t3-,4+,5-/m0/s1
InChIKeyCYZZKTRFOOKUMT-LMVFSUKVSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=P(OCC1OCC(O)C1O)(O)O
CACTVS 3.385O[CH]1CO[CH](CO[P](O)(O)=O)[CH]1O
OpenEye OEToolkits 1.7.5C1C(C(C(O1)COP(=O)(O)O)O)O
CACTVS 3.385O[C@H]1CO[C@H](CO[P](O)(O)=O)[C@H]1O
OpenEye OEToolkits 1.7.5C1[C@@H]([C@@H]([C@H](O1)COP(=O)(O)O)O)O
FormulaC5 H11 O7 P
NameANY 5'-MONOPHOSPHATE NUCLEOTIDE;
1-DEOXY-RIBOFURANOSE-5'-PHOSPHATE
ChEMBL
DrugBank
ZINCZINC000005850787
PDB chain1r16 Chain A Residue 1179 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1r16 ADP-ribosyl cyclase; crystal structures reveal a covalent intermediate.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		F76 W77 S78 L97 S144 S173 F174 E179
Binding residue
(residue number reindexed from 1)		F76 W77 S78 L97 S144 S173 F174 E179
Annotation score1
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:1r16, PDBe:1r16, PDBj:1r16
PDBsum1r16
PubMed15016363
UniProtP29241|NADA_APLCA ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase

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