Structure of PDB 3zwo Chain B Binding Site BS01

Receptor Information
>3zwo 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 IDG2Q
InChIInChI=1S/C15H23N5O14P2/c16-15-18-12-8(13(25)19-15)17-4-20(12)14-11(24)10(23)7(33-14)3-32-36(28,29)34-35(26,27)31-2-6-9(22)5(21)1-30-6/h4-7,9-11,14,21-24H,1-3H2,(H,26,27)(H,28,29)(H3,16,18,19,25)/t5-,6+,7+,9-,10+,11+,14+/m0/s1
InChIKeyNOLLEWZDVQOFJY-ZVIMGNLFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H](CO4)O)O)O)O)NC(=NC2=O)N
CACTVS 3.370NC1=NC(=O)c2ncn([C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]4OC[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)c2N1
ACDLabs 12.01O=P(O)(OCC1OCC(O)C1O)OP(=O)(O)OCC4OC(n2cnc3c2NC(=NC3=O)N)C(O)C4O
OpenEye OEToolkits 1.7.2c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(CO4)O)O)O)O)NC(=NC2=O)N
CACTVS 3.370NC1=NC(=O)c2ncn([CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4OC[CH](O)[CH]4O)[CH](O)[CH]3O)c2N1
FormulaC15 H23 N5 O14 P2
NameGUANOSINE DIPHOSPHATE RIBOSE
ChEMBL
DrugBank
ZINCZINC000098208918
PDB chain3zwo Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB3zwo Structural Studies of Intermediates Along the Cyclization Pathway of Aplysia Adp-Ribosyl Cyclase.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		F76 W77 S78 G79 L97 E98 N107 S108 W140 S173 F174 F175 E179
Binding residue
(residue number reindexed from 1)		F76 W77 S78 G79 L97 E98 N107 S108 W140 S173 F174 F175 E179
Annotation score2
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:0061809 NAD+ nucleotidase, cyclic ADP-ribose generating

View graph for
Molecular Function
External links
PDB RCSB:3zwo, PDBe:3zwo, PDBj:3zwo
PDBsum3zwo
PubMed22138343
UniProtP29241|NADA_APLCA ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase

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