Structure of PDB 3rua Chain A Binding Site BS01

Receptor Information
>3rua Chain A (length=336) Species: 703 (Plesiomonas shigelloides) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YMSRYEEITQQLIFSPKTWLITGVAGFIGSNLLEKLLKLNQVVIGLDNFS
TGHQYNLDEVKTLVSTEQWSRFCFIEGDIRDLTTCEQVMKGVDHVLHQAA
LGSVPRSIVDPITTNATNITGFLNILHAAKNAQVQSFTYAASSSTYGDHP
ALPKVEENIGNPLSPYAVTKYVNEIYAQVYARTYGFKTIGLRYFNVFGRR
QDPNGAYAAVIPKWTAAMLKGDDVYINGDGETSRDFCYIDNVIQMNILSA
LAKDSAKDNIYNVAVGDRTTLNELSGYIYDELNLIHHIKYREFRSGDVRH
SQADVTKAIDLLKYRPNIKIREGLRLSMPWYVRFLK
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 chain3rua Chain A 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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PDB3rua Specific recognition of N-acetylated substrates and domain flexibility in WbgU: a UDP-GalNAc 4-epimerase
Resolution2.1 Å
Binding residue
(original residue number in PDB)		G23 G26 F27 I28 D47 N48 F49 S50 T51 G52 D78 I79 Q98 A99 A100 A140 Y166 K170 Y193 V196
Binding residue
(residue number reindexed from 1)		G23 G26 F27 I28 D47 N48 F49 S50 T51 G52 D78 I79 Q98 A99 A100 A140 Y166 K170 Y193 V196
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) S142 S143 S144 Y166 K170 N204
Catalytic site (residue number reindexed from 1) S142 S143 S144 Y166 K170 N204
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
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Biological Process
External links
PDB RCSB:3rua, PDBe:3rua, PDBj:3rua
PDBsum3rua
PubMed
UniProtQ7BJX9|GNE_PLESH UDP-N-acetylglucosamine 4-epimerase (Gene Name=wbgU)

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