Structure of PDB 1gzf Chain C Binding Site BS01

Receptor Information
>1gzf Chain C (length=208) Species: 1491 (Clostridium botulinum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NTYQEFTNIDQAKAWGNAQYKKYGLSKSEKEAIVSYTKSASEINGKLRQN
KGVINGFPSNLIKQVELLDKSFNKMKTPENIMLFRGDDPAYLGTEFQNTL
LNSNGTINKTAFEKAKAKFLNKDRLEYGYISTSLMNVSQFAGRPIITKFK
VAKGSKAGYIDPISAFAGQLEMLLPRHSTYHIDDMRLSSDGKQIIITATM
MGTAINPK
Ligand information
Ligand IDNIR
InChIInChI=1S/C11H18N2O4/c1-6-8(14)9(15)11(17-6)13-4-2-3-7(5-13)10(12)16/h2-3,6-9,11,14-15H,4-5H2,1H3,(H2,12,16)/t6-,7+,8-,9-,11+/m1/s1
InChIKeyMYKCTORFOIHUSG-LALMQGGXSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1C(C(C(O1)N2CC=CC(C2)C(=O)N)O)O
CACTVS 3.341C[C@H]1O[C@@H]([C@H](O)[C@@H]1O)N2CC=C[C@@H](C2)C(N)=O
ACDLabs 10.04O=C(N)C1C=CCN(C1)C2OC(C(O)C2O)C
OpenEye OEToolkits 1.5.0C[C@@H]1[C@H]([C@H](C(O1)N2CC=CC(C2)C(=O)N)O)O
CACTVS 3.341C[CH]1O[CH]([CH](O)[CH]1O)N2CC=C[CH](C2)C(N)=O
FormulaC11 H18 N2 O4
Name3-(AMINOCARBONYL)-1-[(3R,4S,5R)-3,4-DIHYDROXY-5-METHYLTETRAHYDRO-2-FURANYL]PYRIDINIUM
ChEMBL
DrugBank
ZINCZINC000058649987
PDB chain1gzf Chain C Residue 1252 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1gzf Nad Binding Induces Conformational Changes in Rho Adp-Ribosylating Clostridium Botulinum C3 Exoenzyme
Resolution1.95 Å
Binding residue
(original residue number in PDB)		R128 G129 S174 T175 S176 F183 G211 E214
Binding residue
(residue number reindexed from 1)		R85 G86 S131 T132 S133 F140 G168 E171
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) S174 E214
Catalytic site (residue number reindexed from 1) S131 E171
Enzyme Commision number 2.4.2.-
Gene Ontology
Molecular Function
GO:0016757 glycosyltransferase activity
GO:0016763 pentosyltransferase activity
GO:0016779 nucleotidyltransferase activity
GO:1990404 NAD+-protein ADP-ribosyltransferase activity
Cellular Component
GO:0005576 extracellular region

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:1gzf, PDBe:1gzf, PDBj:1gzf
PDBsum1gzf
PubMed12029083
UniProtP15879|ARC3_CBDP Mono-ADP-ribosyltransferase C3 (Gene Name=C3)

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