Structure of PDB 6wjb Chain B Binding Site BS02

Receptor Information

>6wjb Chain B (length=308) Species: 220664 (Pseudomonas protegens Pf-5)

AERILVTGGAGFIGSHLVDALLAKGYAVRVLDDLSTGKVGNLPMGDAGLE
LLVGDAADAALLADAVQGCDAVVHLAAVASVQASVEDPVATHQSNFIATL
RLCEAMTAAGIRRVVFASSAAVYGNNGEGTPIAEDTPKSPLTPYAADKLA
SEYYLDFYRRQHGLEPVILRFFNIFGPRQDPSSPYSGVISIFSERAKAGR
PITLFGDGGQTRDFVYVADLVKILVQGLESPAPAADATNVGLGGVTTLND
LIGALQQISGKPLQVSHGATRSGDIRHSKADNRRLRERFDLGTPSSLAEG
LERLYRSL

Ligand information

• Ligand ID: UD1
• 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-CFRASDGPSA-N
• 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-ACETYLGLUCOSAMINE
• ChEMBL: CHEMBL388154
• DrugBank: DB03397
• ZINC: ZINC000008551100
• PDB chain: 6wjb Chain B Residue 402

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6wjb PelX is a UDP-N-acetylglucosamine C4-epimerase involved in Pel polysaccharide-dependent biofilm formation.
• Resolution: 2.1 Å
• Binding residue (original residue number in PDB): N175 G189 V190 F194 T205 L206 F207 R214 L250 R273 D276
• Binding residue (residue number reindexed from 1): N173 G187 V188 F192 T203 L204 F205 R212 L248 R271 D274
• Annotation score: 4

Enzymatic activity

• Catalytic site (original residue number in PDB): S121 A122 A123 Y146 K150
• Catalytic site (residue number reindexed from 1): S119 A120 A121 Y144 K148

Gene Ontology

Molecular Function

• GO:0000166 nucleotide binding

External links

• PDB: RCSB:6wjb, PDBe:6wjb, PDBj:6wjb
• PDBsum: 6wjb
• PubMed: 32601062
• UniProt: Q4KCF6