Structure of PDB 6vlc Chain A Binding Site BS01

Receptor Information
>6vlc Chain A (length=371) Species: 122587 (Neisseria meningitidis Z2491) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKVLTVFGTRPEAIKMAPVILELQKHNTITSKVCITAQHREMLDQVLSLF
EIKADYDLNIMKPNQSLQEITTNIISSLTDVLEDFKPDCVLVHGDTTTTF
AASLAAFYQKIPVGHIEAGLRTYNLYSPWPEEANRRLTSVLSQWHFAPTE
DSKNNLLSESIPSDKVIVTGNTVIDALMVSLEKLKITTIKKQMEQAFPFI
QDNSKVILITAHRRENHGEGIKNIGLSILELAKKYPTFSFVIPLHLNPNV
RKPIQDLLSSVHNVHLIEPQEYLPFVYLMSKSHIILSDSGGIQEEAPSLG
KPVLVLRDTTERPEAVAAGTVKLVGSETQNIIESFTQLIEYPEYYEKMAN
IENPYGIGNASKIIVETLLKN
Ligand information
Ligand IDUD1
InChIInChI=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
InChIKeyLFTYTUAZOPRMMI-CFRASDGPSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(=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 3.341CC(=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 10.04O=P(OC1OC(C(O)C(O)C1NC(=O)C)CO)(O)OP(=O)(O)OCC3OC(N2C=CC(=O)NC2=O)C(O)C3O
CACTVS 3.341CC(=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 1.5.0CC(=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
FormulaC17 H27 N3 O17 P2
NameURIDINE-DIPHOSPHATE-N-ACETYLGLUCOSAMINE
ChEMBLCHEMBL388154
DrugBankDB03397
ZINCZINC000008551100
PDB chain6vlc Chain A Residue 400 [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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PDB6vlc Structural characterization of a nonhydrolyzing UDP-GlcNAc 2-epimerase from Neisseria meningitidis serogroup A.
Resolution2.15 Å
Binding residue
(original residue number in PDB)		R10 P11 E12 D95 E117 H212 Q270 Y272 F275 S289 G290 G291 E295 R312
Binding residue
(residue number reindexed from 1)		R10 P11 E12 D95 E117 H212 Q270 Y272 F275 S289 G290 G291 E295 R312
Annotation score3
Enzymatic activity
Enzyme Commision number 5.1.3.14: UDP-N-acetylglucosamine 2-epimerase (non-hydrolyzing).
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0008761 UDP-N-acetylglucosamine 2-epimerase activity
GO:0016853 isomerase activity
Biological Process
GO:0045227 capsule polysaccharide biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6vlc, PDBe:6vlc, PDBj:6vlc
PDBsum6vlc
PubMed33135674
UniProtA0A0U1RGY0|SACA_NEIMA UDP-N-acetylglucosamine 2-epimerase (Gene Name=sacA)

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