Structure of PDB 3zwm Chain F Binding Site BS01

Receptor Information
>3zwm Chain F (length=253) Species: 6500 (Aplysia californica) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AAIVPTRELENVFLGRCKDYEITRYLDILPRVRSDCSALWKDFFKAFSFK
NPCDLDLGSYKDFFTSAQQQLPKNKVMFWSGVYDEAHDYANTGRKYITLE
DTLPGYMLNSLVWCGQRANPGFNEKVCPDFKTCPVQARESFWGMASSSYA
HSAEGEVTYMVDGSNPKVPAYRPDSFFGKYELPNLTNKVTRVKVIVLHRL
GEKIIEKCGAGSLLDLEKLVKAKHFAFDCVENPRAVLFLLCSDNPNAREC
RLA
Ligand information
Ligand IDCXR
InChIInChI=1S/C15H21N5O13P2/c16-12-7-13-18-4-19(12)14-10(23)8(21)5(31-14)1-29-34(25,26)33-35(27,28)30-2-6-9(22)11(24)15(32-6)20(13)3-17-7/h3-6,8-11,14-16,21-24H,1-2H2,(H,25,26)(H,27,28)/b16-12+/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1
InChIKeyBQOHYSXSASDCEA-JDDYZZJWSA-N
SMILES
SoftwareSMILES
CACTVS 3.370O[CH]1[CH](O)[CH]2O[CH]1CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5C(=N)[N]2C=Nc45
OpenEye OEToolkits 1.7.2[H]/N=C/1\c2c3n(cn2)C4C(C(C(O4)COP(=O)(OP(=O)(OCC5C(C(C(N1C=N3)O5)O)O)O)O)O)O
CACTVS 3.370O[C@H]1[C@@H](O)[C@H]2O[C@@H]1CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5C(=N)[N@]2C=Nc45
OpenEye OEToolkits 1.7.2c1nc2c3n1C4C(C(C(O4)COP(=O)(OP(=O)(OCC5C(C(C(O5)N(C2=N)C=N3)O)O)O)O)O)O
ACDLabs 12.01O=P4(OCC5OC(n1c2N=CN(C(=[N@H])c2nc1)C3OC(C(O)C3O)COP(=O)(O)O4)C(O)C5O)O
FormulaC15 H21 N5 O13 P2
NameCYCLIC ADENOSINE DIPHOSPHATE-RIBOSE;
CYCLIC ADP-RIBOSE
ChEMBL
DrugBank
ZINC
PDB chain3zwm Chain F Residue 303 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3zwm Structural Studies of Intermediates Along the Cyclization Pathway of Aplysia Adp-Ribosyl Cyclase.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		F76 W77 S78 G79 L97 F128 W140 S144 S173 F174 E179
Binding residue
(residue number reindexed from 1)		F78 W79 S80 G81 L99 F130 W142 S146 S175 F176 E181
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) E98 F174 E179
Catalytic site (residue number reindexed from 1) E100 F176 E181
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:3zwm, PDBe:3zwm, PDBj:3zwm
PDBsum3zwm
PubMed22138343
UniProtP29241|NADA_APLCA ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase

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