Structure of PDB 1kew Chain B Binding Site BS02

Receptor Information
>1kew Chain B (length=361) Species: 90371 (Salmonella enterica subsp. enterica serovar Typhimurium) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKILITGGAGFIGSAVVRHIIKNTQDTVVNIDKLTYAGNLESLSDISESN
RYNFEHADICDSAEITRIFEQYQPDAVMHLAAESHVDRSITGPAAFIETN
IVGTYALLEVARKYWSALGEDKKNNFRFHHISTDEVYGDLPHPDEVENSV
TLPLFTETTAYAPSSPYSASKASSDHLVRAWRRTYGLPTIVTNCSNNYGP
YHFPEKLIPLVILNALEGKPLPIYGKGDQIRDWLYVEDHARALHMVVTEG
KAGETYNIGGHNEKKNLDVVFTICDLLDEIVPKATSYREQITYVADRPGH
DRRYAIDAGKISRELGWKPLETFESGIRKTVEWYLANTQWVNNVKSGAYQ
SWIEQNYEGRQ
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 chain1kew Chain B Residue 1500 [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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PDB1kew Toward a structural understanding of the dehydratase mechanism.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		G10 F11 I12 D32 K33 L34 T35 A37 G38 D58 I59 L80 A81 A82 S84 T99 I131 S132 T133 Y167 K171 C194 N196
Binding residue
(residue number reindexed from 1)		G10 F11 I12 D32 K33 L34 T35 A37 G38 D58 I59 L80 A81 A82 S84 T99 I131 S132 T133 Y167 K171 C194 N196
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) T133 D134 E135 L152 L154 F155 T158 Y167 K171
Catalytic site (residue number reindexed from 1) T133 D134 E135 L152 L154 F155 T158 Y167 K171
Enzyme Commision number 4.2.1.46: dTDP-glucose 4,6-dehydratase.
Gene Ontology
Molecular Function
GO:0008460 dTDP-glucose 4,6-dehydratase activity
GO:0016829 lyase activity
GO:0070404 NADH binding
Biological Process
GO:0009103 lipopolysaccharide biosynthetic process
GO:0009225 nucleotide-sugar metabolic process
GO:0009243 O antigen biosynthetic process
GO:0019305 dTDP-rhamnose biosynthetic process
GO:0045226 extracellular polysaccharide biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1kew, PDBe:1kew, PDBj:1kew
PDBsum1kew
PubMed11796113
UniProtP26391|RMLB_SALTY dTDP-glucose 4,6-dehydratase (Gene Name=rfbB)

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