Structure of PDB 7t7d Chain A Binding Site BS01

Receptor Information

>7t7d Chain A (length=239) Species: 470 (Acinetobacter baumannii)

GHNQVIHQYFDEKNTSGVLVIQTDKKINLYGNALSRANTEYVPASTFKML
NALIGLENQKTDINEIFKWKGEKRSFTAWEKDMTLGEAMKLSAVPVYQEL
ARRIGLDLMQKEVKRIGFGNAEIGQQVDNFWLVGPLKVTPIQEVEFVSQL
AHTQLPFSEKVQANVKNMLLLEESNGYKIFGKTGWAMDIKPQVGWLTGWV
EQPDGKIVAFALNMEMRSEMPASIRNELLMKSLKQLNII

Ligand information

• Ligand ID: FDX
• InChI: InChI=1S/C15H25N3O6S/c1-18(2)13(20)10-3-7(5-16-10)25-11-4-9(8(6-19)14(21)22)17-12(11)15(23)24/h7-11,14,16,19,21-22H,3-6H2,1-2H3,(H,23,24)/t7-,8-,9-,10-,11+/m1/s1
• InChIKey: XKDKVNYTYXSQPL-ILAIQSSSSA-N
• SMILES:
  ACDLabs 12.01: CN(C)C(=O)C1CC(SC2CC(N=C2C(=O)O)C(CO)C(O)O)CN1
  CACTVS 3.385: CN(C)C(=O)[C@H]1C[C@H](CN1)S[C@H]2C[C@@H](N=C2C(O)=O)[C@@H](CO)C(O)O
  OpenEye OEToolkits 2.0.7: CN(C)C(=O)[C@H]1C[C@H](CN1)S[C@H]2C[C@@H](N=C2C(=O)O)[C@@H](CO)C(O)O
  CACTVS 3.385: CN(C)C(=O)[CH]1C[CH](CN1)S[CH]2C[CH](N=C2C(O)=O)[CH](CO)C(O)O
  OpenEye OEToolkits 2.0.7: CN(C)C(=O)C1CC(CN1)SC2CC(N=C2C(=O)O)C(CO)C(O)O
• Formula: C15 H25 N3 O6 S
• Name: (2R,4S)-2-(1,3-dihydroxypropan-2-yl)-4-{[(3R,5R)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-3,4-dihydro-2H-pyrrole-5-carboxylic acid
• PDB chain: 7t7d Chain A Residue 301

Receptor-Ligand Complex Structure

Structure summary

Jmol._Canvas2D (Jmol) "jmolApplet0"[x]

Jmol._Canvas2D (Jmol) "jmolApplet1"[x]

• PDB: 7t7d C6 Hydroxymethyl-Substituted Carbapenem MA-1-206 Inhibits the Major Acinetobacter baumannii Carbapenemase OXA-23 by Impeding Deacylation.
• Resolution: 2.65 Å
• Binding residue (original residue number in PDB): S79 F110 W113 L125 V128 T217 G218 W219 R259
• Binding residue (residue number reindexed from 1): S45 F76 W79 L91 V94 T183 G184 W185 R225
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0008658 penicillin binding

External links

• PDB: RCSB:7t7d, PDBe:7t7d, PDBj:7t7d
• PDBsum: 7t7d
• PubMed: 35420470
• UniProt: Q9L4P2