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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 ID

UD2

InChI

InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10-,11+,12-,13-,14-,15-,16-/m1/s1

InChIKey

LFTYTUAZOPRMMI-NESSUJCYSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	CC(=O)NC1C(C(C(OC1OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)CO)O)O
CACTVS 3.341	CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)N3C=CC(=O)NC3=O
ACDLabs 10.04	O=P(OC1OC(C(O)C(O)C1NC(=O)C)CO)(O)OP(=O)(O)OCC3OC(N2C=CC(=O)NC2=O)C(O)C3O
CACTVS 3.341	CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O[P@](O)(=O)O[P@](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O
OpenEye OEToolkits 1.5.0	CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O[P@@](=O)(O)O[P@@](=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O)O

Formula

C17 H27 N3 O17 P2

Name

URIDINE-DIPHOSPHATE-N-ACETYLGALACTOSAMINE;
(2R,3R,4R,5R,6R)-3-(acetylamino)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate

PDB chain

3lu1 Chain C Residue 344 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	3lu1 Altered architecture of substrate binding region defines the unique specificity of UDP-GalNAc 4-epimerases.
Resolution	2.5 Å
Binding residue (original residue number in PDB)	S103 S142 S143 S144 Y166 N195 A209 V210 K213 Y225 I226 N227 R234 L271 R299 D302 V303
Binding residue (residue number reindexed from 1)	S101 S140 S141 S142 Y164 N193 A207 V208 K211 Y223 I224 N225 R232 L269 R292 D295 V296
Annotation score	3

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.

	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

PDB	RCSB:3lu1, PDBe:3lu1, PDBj:3lu1
PDBsum	3lu1
PubMed	21384454
UniProt	Q7BJX9\|GNE_PLESH UDP-N-acetylglucosamine 4-epimerase (Gene Name=wbgU)

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Structure of PDB 3lu1 Chain C Binding Site BS02