Structure of PDB 3lu1 Chain C Binding Site BS01

Receptor Information
>3lu1 Chain C (length=334) Species: 703 (Plesiomonas shigelloides) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SRYEEITQQLIFSPKTWLITGVAGFIGSNLLEKLLKLNQVVIGLDNFSTG
HQYNLDEVKTLVSTEQWSRFCFIEGDIRDLTTCEQVMKGVDHVLHQAALG
SVPRSIVDPITTNATNITGFLNILHAAKNAQVQSFTYAASSSTYGDHPAL
PKVEENIGNPLSPYAVTKYVNEIYAQVYARTYGFKTIGLRYFNVFGRRQD
PNGAYAAVIPKWTAAMLKGDDVYINGDGETSRDFCYIDNVIQMNILSALA
KDSAKDNIYNVAVGDRTTLNELSGYIYDELNLIHHIKYREFRSGDVRHSQ
ADVTKAIDLLKYRPNIKIREGLRLSMPWYVRFLK
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 chain3lu1 Chain C Residue 343 [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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PDB3lu1 Altered architecture of substrate binding region defines the unique specificity of UDP-GalNAc 4-epimerases.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		G23 G26 F27 I28 D47 N48 S50 T51 G52 D78 I79 Q98 A99 A100 A140 A141 Y166 K170 Y193 V196
Binding residue
(residue number reindexed from 1)		G21 G24 F25 I26 D45 N46 S48 T49 G50 D76 I77 Q96 A97 A98 A138 A139 Y164 K168 Y191 V194
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) S142 S143 S144 Y166 K170 N204
Catalytic site (residue number reindexed from 1) S140 S141 S142 Y164 K168 N202
Enzyme Commision number 5.1.3.7: UDP-N-acetylglucosamine 4-epimerase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0003974 UDP-N-acetylglucosamine 4-epimerase activity
GO:0016853 isomerase activity
Biological Process
GO:0009243 O antigen biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3lu1, PDBe:3lu1, PDBj:3lu1
PDBsum3lu1
PubMed21384454
UniProtQ7BJX9|GNE_PLESH UDP-N-acetylglucosamine 4-epimerase (Gene Name=wbgU)

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