Structure of PDB 7t7g Chain A Binding Site BS01

Receptor Information

>7t7g Chain A (length=239) Species: 470 (Acinetobacter baumannii)

GHNQVIHQYFDEKNTSGVLVIQTDKKINLYGNALSRANTEYVPASTFKML
NALIGLENQKTDINEIFKWKGEKRSFTAWEKDMTLGEAMKLSAVPVYQEL
ARRIGLDLMQKEVKRIGFGNAEIGQQVDNFWLVGPLKVTPIQEVEFVSQL
AHTQLPFSEKVQANVKNMLLLEESNGYKIFGKTGWAMDIKPQVGWLTGWV
EQPDGKIVAFALNMEMRSEMPASIRNELLMKSLKQLNII

Ligand information

• Ligand ID: IM2
• InChI: InChI=1S/C12H19N3O4S/c1-7(17)8(5-16)9-4-10(11(15-9)12(18)19)20-3-2-14-6-13/h5-9,15,17H,2-4H2,1H3,(H2,13,14)(H,18,19)/t7-,8-,9-/m1/s1
• InChIKey: UACUABDJLSUFFC-IWSPIJDZSA-N
• SMILES:
  OpenEye OEToolkits 1.7.6: [H]/N=C/NCCSC1=C(N[C@H](C1)[C@H](C=O)[C@@H](C)O)C(=O)O
  ACDLabs 12.01: O=C(O)C1=C(SCCNC=[N@H])CC(N1)C(C=O)C(O)C
  CACTVS 3.370: C[C@@H](O)[C@@H](C=O)[C@H]1CC(=C(N1)C(O)=O)SCCNC=N
  OpenEye OEToolkits 1.7.6: CC(C(C=O)C1CC(=C(N1)C(=O)O)SCCNC=N)O
  CACTVS 3.370: C[CH](O)[CH](C=O)[CH]1CC(=C(N1)C(O)=O)SCCNC=N
• Formula: C12 H19 N3 O4 S
• Name: (5R)-5-[(1S,2R)-1-formyl-2-hydroxypropyl]-3-[(2-{[(E)-iminomethyl]amino}ethyl)sulfanyl]-4,5-dihydro-1H-pyrrole-2-carbox ylic acid;
  IMIPENEM, open form;
  N-FORMIMIDOYL-THIENAMYCINE, open form
• ZINC: ZINC000103040234
• PDB chain: 7t7g Chain A Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7t7g C6 Hydroxymethyl-Substituted Carbapenem MA-1-206 Inhibits the Major Acinetobacter baumannii Carbapenemase OXA-23 by Impeding Deacylation.
• Resolution: 2.5 Å
• Binding residue (original residue number in PDB): S79 W113 L125 S126 T217 G218 W219 R259
• Binding residue (residue number reindexed from 1): S45 W79 L91 S92 T183 G184 W185 R225
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0008658 penicillin binding

External links

• PDB: RCSB:7t7g, PDBe:7t7g, PDBj:7t7g
• PDBsum: 7t7g
• PubMed: 35420470
• UniProt: Q9L4P2