Structure of PDB 6wj9 Chain B Binding Site BS01

Receptor Information

>6wj9 Chain B (length=308) Species: 220664 (Pseudomonas protegens Pf-5)

AERILVTGGAGFIGSHLVDALLAKGYAVRVLDDLSTGKVGNLPMGDAGLE
LLVGDAADAALLADAVQGCDAVVHLAAVASVQASVEDPVATHQSNFIATL
RLCEAMTAAGIRRVVFASAAAVYGNNGEGTPIAEDTPKSPLTPFAADKLA
SEYYLDFYRRQHGLEPVILRFFNIFGPRQDPSSPYSGVISIFSERAKAGR
PITLFGDGGQTRDFVYVADLVKILVQGLESPAPAADATNVGLGGVTTLND
LIGALQQISGKPLQVSHGATRSGDIRHSKADNRRLRERFDLGTPSSLAEG
LERLYRSL

Ligand information

• Ligand ID: NAD
• InChI: InChI=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
• InChIKey: BAWFJGJZGIEFAR-NNYOXOHSSA-N
• SMILES:
  CACTVS 3.341: NC(=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 1.5.0: c1cc(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 3.341: NC(=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 1.5.0: c1cc(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
• Formula: C21 H27 N7 O14 P2
• Name: NICOTINAMIDE-ADENINE-DINUCLEOTIDE
• ChEMBL: CHEMBL1234613
• DrugBank: DB14128
• PDB chain: 6wj9 Chain B Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6wj9 PelX is a UDP-N-acetylglucosamine C4-epimerase involved in Pel polysaccharide-dependent biofilm formation.
• Resolution: 2.11 Å
• Binding residue (original residue number in PDB): G10 G13 F14 I15 D34 D35 S37 T38 G39 D57 A58 L77 A78 A79 S96 A119 A121 F146 K150 F173 F174 I176
• Binding residue (residue number reindexed from 1): G8 G11 F12 I13 D32 D33 S35 T36 G37 D55 A56 L75 A76 A77 S94 A117 A119 F144 K148 F171 F172 I174
• Annotation score: 4

Enzymatic activity

• Catalytic site (original residue number in PDB): A121 A122 A123 F146 K150
• Catalytic site (residue number reindexed from 1): A119 A120 A121 F144 K148

Gene Ontology

Molecular Function

• GO:0000166 nucleotide binding

External links

• PDB: RCSB:6wj9, PDBe:6wj9, PDBj:6wj9
• PDBsum: 6wj9
• PubMed: 32601062
• UniProt: Q4KCF6