Structure of PDB 8v4g Chain B Binding Site BS01

Receptor Information
>8v4g Chain B (length=330) Species: 197 (Campylobacter jejuni) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HMNEILKKRLKLLKNNFGTHINKIANKKILITGANGYIGSILTLILHGNA
KLYCLVRNKDKMIDRFQEICGDIDKIDIYEDLYKIQDKIDIVIHCAAPTQ
SDFFIENPIDTVDIIYTNTKNILDFSKKNNVEKIIFLSTMEIYGDVIGDN
IVEDDIGKFSVTNIRNSYPLAKQISEFMVHSYSKKYSLSTAIVRLTQAIG
PTAQINDNRVYMDFIRSAIKKSQITLFTKGETKREYIDVFDVATAIIFVM
CEKKMFEIYNISNPNIFISIYDLAKTISAKLNVQVVFDLQYLPSFSRRLN
SKKIYQLGWTPLFDLNQSLDDMIKYIKEVN
Ligand information
Ligand IDNAP
InChIInChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyXJLXINKUBYWONI-NNYOXOHSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)OP(=O)(O)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[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
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[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]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)OP(=O)(O)O)O)O)O)C(=O)N
FormulaC21 H28 N7 O17 P3
NameNADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE;
2'-MONOPHOSPHOADENOSINE 5'-DIPHOSPHORIBOSE
ChEMBLCHEMBL295069
DrugBankDB03461
ZINC
PDB chain8v4g Chain B 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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PDB8v4g Biosynthesis of CDP-D-Glucitol for the Capsular Polysaccharides of Campylobacter jejuni
Resolution2.0 Å
Binding residue
(original residue number in PDB)		G32 N34 G35 Y36 I37 R56 K60 C94 A96 T98 I113 L136 S137 Y167 K171 L194 Q196 A197 R208
Binding residue
(residue number reindexed from 1)		G33 N35 G36 Y37 I38 R57 K61 C95 A97 T99 I114 L137 S138 Y168 K172 L195 Q197 A198 R209
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016491 oxidoreductase activity

View graph for
Molecular Function
External links
PDB RCSB:8v4g, PDBe:8v4g, PDBj:8v4g
PDBsum8v4g
PubMed38386885
UniProtA0A0U3AP28|CDPGS_CAMJU CDP-6-D-glucitol synthase (Gene Name=HS5.17)

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