Structure of PDB 4xzk Chain A Binding Site BS01

Receptor Information
>4xzk Chain A (length=215) Species: 29497 (Vibrio splendidus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FDAIKQPNRSEEEVTQLAEDFKDWSKASNYSFITANEKEAVEDFSISGYQ
TANDYLRATDTSTWGVAGADARQYIRTVKSALNKLPKYKGTAYRGTWVKL
SLLNKLEEGDVLVEPAFTSTSTLPEVAKRFSVVHPNSPQRLKRVLFEVKI
NQGGHTIAGLSSKEAEVLFAPNAHFRITQIERTSNHTYIGVETVKASAVK
NTQKYNLYSGEEVEA
Ligand information
Ligand IDAG2
InChIInChI=1S/C5H14N4/c6-3-1-2-4-9-5(7)8/h1-4,6H2,(H4,7,8,9)
InChIKeyQYPPJABKJHAVHS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NCCCCNC(N)=N
ACDLabs 10.04[N@H]=C(N)NCCCCN
OpenEye OEToolkits 1.5.0C(CCNC(=N)N)CN
FormulaC5 H14 N4
NameAGMATINE;
(4-AMINOBUTYL)GUANIDINE
ChEMBLCHEMBL58343
DrugBankDB08838
ZINCZINC000001532560
PDB chain4xzk Chain A Residue 700 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4xzk Vis toxin, an ADP-ribosyltransferase from Vibrio splendidus
Resolution1.8 Å
Binding residue
(original residue number in PDB)		S68 Y72 R117 G118 S142 F153 E189 E191
Binding residue
(residue number reindexed from 1)		S45 Y49 R94 G95 S119 F130 E164 E166
Annotation score1
Enzymatic activity
Enzyme Commision number 2.4.2.31: NAD(+)--protein-arginine ADP-ribosyltransferase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016757 glycosyltransferase activity
GO:0016779 nucleotidyltransferase activity
GO:0090729 toxin activity
GO:0106274 NAD+-protein-arginine ADP-ribosyltransferase activity
Biological Process
GO:0035821 modulation of process of another organism
Cellular Component
GO:0005576 extracellular region

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4xzk, PDBe:4xzk, PDBj:4xzk
PDBsum4xzk
PubMed
UniProtA3UNN4|VIS_VIBS1 Putative NAD(+)--arginine ADP-ribosyltransferase Vis (Gene Name=V12B01_18061)

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