Structure of PDB 4yc0 Chain A Binding Site BS01

Receptor Information
>4yc0 Chain A (length=222) Species: 29497 (Vibrio splendidus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GPFDAIKQPNRSEEEVTQLAEDFKDWSKASNGWRYSFITANEKEAVEDFS
ISGYQTANDYLRATDTSTWGVAGADARQYIRTVKSALNKLPKYKGTAYRG
TWVKLSLLNKLEEGDVLVEPAFTSTSTLPEVAKRFSVVHPNSPQRLKRVL
FEVKINQGGHTIAGLSEYSKEAEVLFAPNAHFRITQIERTSNHTYIGVET
VKASAVKNTQKYNLYSGEEVEA
Ligand information
Ligand ID5OF
InChIInChI=1S/C10H8N2O3/c13-9(14)5-8-6-3-1-2-4-7(6)10(15)12-11-8/h1-4H,5H2,(H,12,15)(H,13,14)
InChIKeyZEDQLIHBPGNGEC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)CC1=NNC(=O)c2ccccc12
OpenEye OEToolkits 2.0.4c1ccc2c(c1)C(=NNC2=O)CC(=O)O
FormulaC10 H8 N2 O3
Name2-(4-oxidanylidene-3~{H}-phthalazin-1-yl)ethanoic acid
ChEMBLCHEMBL1411440
DrugBank
ZINCZINC000008652361
PDB chain4yc0 Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4yc0 Characterization of Vis Toxin, a Novel ADP-Ribosyltransferase from Vibrio splendidus.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		Y72 R117 G118 S142 T143 A150 F153
Binding residue
(residue number reindexed from 1)		Y54 R99 G100 S124 T125 A132 F135
Annotation score1
Binding affinityMOAD: Ki=74uM
PDBbind-CN: -logKd/Ki=4.13,Ki=74uM
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:4yc0, PDBe:4yc0, PDBj:4yc0
PDBsum4yc0
PubMed26352925
UniProtA3UNN4|VIS_VIBS1 Putative NAD(+)--arginine ADP-ribosyltransferase Vis (Gene Name=V12B01_18061)

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