Structure of PDB 7ak9 Chain A Binding Site BS01

Receptor Information

>7ak9 Chain A (length=162) Species: 90371 (Salmonella enterica subsp. enterica serovar Typhimurium)

SMFTDWHEAAIGKTHNRMNFDCGDADLNQFLQRHARQNHEKGTTKTYVAL
DNSDVTRIHGFYSVSPASLIYYDVPVFRLGRLAVDKSMQGQGLGAQLLLS
AGKRCIQAALQVGGVALLIDAKNKQVCDWFKGFGAVPLNDQPLSLLLSFK
TLYAALSASGRL

Ligand information

• Ligand ID: COD
• InChI: InChI=1S/C21H35N7O13P2S/c1-21(2,16(32)19(33)24-4-3-12(29)23-5-6-44)8-39-43(36,37)41-42(34,35)38-7-11-14(30)15(31)20(40-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-32,44H,3-8H2,1-2H3,(H,23,29)(H,24,33)(H,34,35)(H,36,37)(H2,22,25,26)/t11-,14-,15-,16+,20-/m1/s1
• InChIKey: KDTSHFARGAKYJN-IBOSZNHHSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: CC(C)(CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)[C@H](C(=O)NCCC(=O)NCCS)O
  CACTVS 3.341: CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC(=O)NCCS
  CACTVS 3.341: CC(C)(CO[P@](O)(=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCS
  OpenEye OEToolkits 1.5.0: CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)C(C(=O)NCCC(=O)NCCS)O
  ACDLabs 10.04: O=C(NCCS)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
• Formula: C21 H35 N7 O13 P2 S
• Name: DEPHOSPHO COENZYME A
• DrugBank: DB03170
• ZINC: ZINC000008551261
• PDB chain: 7ak9 Chain A Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7ak9 Auxiliary interfaces support the evolution of specific toxin-antitoxin pairing.
• Resolution: 2.55 Å
• Binding residue (original residue number in PDB): C22 V97 Q102 G103 G105 G107 A108 D141 W142
• Binding residue (residue number reindexed from 1): C22 V84 Q89 G90 G92 G94 A95 D128 W129
• Annotation score: 4

Gene Ontology

Molecular Function

• GO:0016747 acyltransferase activity, transferring groups other than amino-acyl groups

External links

• PDB: RCSB:7ak9, PDBe:7ak9, PDBj:7ak9
• PDBsum: 7ak9
• PubMed: 34556858
• UniProt: Q7CPW9