Structure of PDB 6wjb Chain A Binding Site BS01

Receptor Information
>6wjb Chain A (length=307) Species: 220664 (Pseudomonas protegens Pf-5) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ERILVTGGAGFIGSHLVDALLAKGYAVRVLDDLSTGKVGNLPMGDAGLEL
LVGDAADAALLADAVQGCDAVVHLAAVASVQASVEDPVATHQSNFIATLR
LCEAMTAAGIRRVVFASSAAVYGNNGEGTPIAEDTPKSPLTPYAADKLAS
EYYLDFYRRQHGLEPVILRFFNIFGPRQDPSSPYSGVISIFSERAKAGRP
ITLFGDGGQTRDFVYVADLVKILVQGLESPAPAADATNVGLGGVTTLNDL
IGALQQISGKPLQVSHGATRSGDIRHSKADNRRLRERFDLGTPSSLAEGL
ERLYRSL
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 chain6wjb Chain A Residue 401 [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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PDB6wjb PelX is a UDP-N-acetylglucosamine C4-epimerase involved in Pel polysaccharide-dependent biofilm formation.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		G10 G13 F14 I15 D34 D35 S37 T38 G39 D57 A58 L77 A78 A79 S96 S121 Y146 K150 F173 F174 I176
Binding residue
(residue number reindexed from 1)		G7 G10 F11 I12 D31 D32 S34 T35 G36 D54 A55 L74 A75 A76 S93 S118 Y143 K147 F170 F171 I173
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) S121 A122 A123 Y146 K150
Catalytic site (residue number reindexed from 1) S118 A119 A120 Y143 K147
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding

View graph for
Molecular Function
External links
PDB RCSB:6wjb, PDBe:6wjb, PDBj:6wjb
PDBsum6wjb
PubMed32601062
UniProtQ4KCF6

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