Structure of PDB 6n6y Chain A Binding Site BS01

Receptor Information

>6n6y Chain A (length=238) Species: 470 (Acinetobacter baumannii)

GHNQVIHQYFDEKNTSGVLVIQTDKKINLYGNALSRANTEYVPASTFKML
NALIGLENQKTDINEIFKWKGEKRSATAWEKDMTLGEAMKLSAVPVYQEL
ARRIGLDLMQEVKRIGFGNAEIGQQVDNFWLVGPLKVTPIQEVEFVSQLA
HTQLPFSEKVQANVKNMLLLEESNGYKIFGKTGWAADIKPQVGWLTGWVE
QPDGKIVAFALNMEMRSEMPASIRNELLMKSLKQLNII

Ligand information

• Ligand ID: KE1
• InChI: InChI=1S/C17H27N3O5S/c1-8-13(11(7-21)9(2)22)19-14(17(24)25)15(8)26-10-5-12(18-6-10)16(23)20(3)4/h7-13,18-19,22H,5-6H2,1-4H3,(H,24,25)/t8-,9-,10-,11-,12-,13-/m1/s1
• InChIKey: DYQHXZPAIVAJRU-PCEBWVJKSA-N
• SMILES:
  OpenEye OEToolkits 2.0.6: CC1C(NC(=C1SC2CC(NC2)C(=O)N(C)C)C(=O)O)C(C=O)C(C)O
  CACTVS 3.385: C[C@@H](O)[C@@H](C=O)[C@@H]1NC(=C(S[C@H]2CN[C@H](C2)C(=O)N(C)C)[C@@H]1C)C(O)=O
  CACTVS 3.385: C[CH](O)[CH](C=O)[CH]1NC(=C(S[CH]2CN[CH](C2)C(=O)N(C)C)[CH]1C)C(O)=O
  OpenEye OEToolkits 2.0.6: C[C@@H]1[C@@H](NC(=C1S[C@@H]2C[C@@H](NC2)C(=O)N(C)C)C(=O)O)[C@H](C=O)[C@@H](C)O
  ACDLabs 12.01: C1(C)C(=C(NC1C(C=O)C(C)O)C(O)=O)SC2CNC(C2)C(N(C)C)=O
• Formula: C17 H27 N3 O5 S
• Name: meropenem, bound form;
  (4R,5S)-3-{[(3R,5R)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-5-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-4-methyl-4,5-d ihydro-1H-pyrrole-2-carboxylic acid
• PDB chain: 6n6y Chain A Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6n6y Role of the Hydrophobic Bridge in the Carbapenemase Activity of Class D beta-Lactamases.
• Resolution: 3.501 Å
• Binding residue (original residue number in PDB): S79 W113 S126 V128 G218 W219 R259
• Binding residue (residue number reindexed from 1): S45 W79 S92 V94 G183 W184 R224
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): S79 K82 S126 Y131 W165 W219
• Catalytic site (residue number reindexed from 1): S45 K48 S92 Y97 W130 W184
• Enzyme Commision number: 3.5.2.6: beta-lactamase.

Gene Ontology

Molecular Function

• GO:0008658 penicillin binding

External links

• PDB: RCSB:6n6y, PDBe:6n6y, PDBj:6n6y
• PDBsum: 6n6y
• PubMed: 30530607
• UniProt: Q9L4P2