Structure of PDB 7us5 Chain D Binding Site BS01

Receptor Information
>7us5 Chain D (length=343) Species: 197 (Campylobacter jejuni) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KKTALITGFTGQVGSQMADFLLENTDYDVIGMMRWQEPMDNIYHLSDRIN
KKDRISIFYADLNDYSSLQKLFESQRPDVIFHLAAQSYPKTSFDIPIETL
QTNIIGTANILENIRILKAKEGYDPVVHICSSSEVYGKAKVGVKLNEETA
FHGASPYSISKIGTDYLGKFYGEAYNIRTFVTRMGTHSGPRRSDVFFEST
VAKQIALIEAGYQEPVIKVGNLSSVRTFQDCRDAIRAYYLLSLESEKGNI
PCGEAFNIAGEEAFKLPEVIDILLNFSDMGRGIEVRQVEDRMRPIDADYQ
MFDNSKIKSFIDWKAEIPVRQMLKDLLNHWRNEIKRGRIPLNR
Ligand information
Ligand IDNAD
InChIInChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyBAWFJGJZGIEFAR-NNYOXOHSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N
CACTVS 3.341NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N
FormulaC21 H27 N7 O14 P2
NameNICOTINAMIDE-ADENINE-DINUCLEOTIDE
ChEMBLCHEMBL1234613
DrugBankDB14128
ZINC
PDB chain7us5 Chain D Residue 401 [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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PDB7us5 Reaction Mechanism and Three-Dimensional Structure of GDP-d-glycero-alpha-d-manno-heptose 4,6-Dehydratase from Campylobacter jejuni.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		G10 T12 G13 Q14 V15 R36 E39 D63 L64 L85 A86 A87 S89 C132 K163 H189 R194
Binding residue
(residue number reindexed from 1)		G8 T10 G11 Q12 V13 R34 E37 D61 L62 L83 A84 A85 S87 C130 K161 H187 R192
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding

View graph for
Molecular Function
External links
PDB RCSB:7us5, PDBe:7us5, PDBj:7us5
PDBsum7us5
PubMed35715226
UniProtQ5M6Q7

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