Structure of PDB 6uah Chain A Binding Site BS03

Receptor Information

>6uah Chain A (length=265) Species: 522373 (Stenotrophomonas maltophilia K279a)

APLPQLRAYTVDASWLQPMAPLQVADHTWQIGTEDLTALLVQTAEGAVLL
DGGMPQMAGHLLDNMKLRGVAPQDLRLILLSHAHADHAGPVAELKRRTGA
HVAANAETAVLLARGGSNDLHFGDGITYPPASADRIIMDGEVVTVGGIAF
TAHFMPGHTPGSTAWTWTDTRDGKPVRIAYADSLSAPGYQLKGNPRYPRL
IEDYKRSFATVRALPCDLLLTPHPGASNWNYAVGSKASAEALTCNAYADA
AEKKFDAQLARETAG

Ligand information

• Ligand ID: LMP
• InChI: InChI=1S/C17H27N3O6S/c1-7-12(11(8(2)21)16(23)24)19-13(17(25)26)14(7)27-9-5-10(18-6-9)15(22)20(3)4/h7-12,14,18,21H,5-6H2,1-4H3,(H,23,24)(H,25,26)/t7-,8-,9+,10+,11-,12-,14+/m1/s1
• InChIKey: CDYPSIIDXKMBLV-CFINEGTKSA-N
• SMILES:
  OpenEye OEToolkits 2.0.4: CC1C(C(=NC1C(C(C)O)C(=O)O)C(=O)O)SC2CC(NC2)C(=O)N(C)C
  CACTVS 3.385: C[C@@H](O)[C@H]([C@@H]1N=C([C@@H](S[C@@H]2CN[C@@H](C2)C(=O)N(C)C)[C@@H]1C)C(O)=O)C(O)=O
  CACTVS 3.385: C[CH](O)[CH]([CH]1N=C([CH](S[CH]2CN[CH](C2)C(=O)N(C)C)[CH]1C)C(O)=O)C(O)=O
  OpenEye OEToolkits 2.0.4: C[C@H]1[C@@H](C(=N[C@H]1[C@@H]([C@@H](C)O)C(=O)O)C(=O)O)S[C@H]2C[C@H](NC2)C(=O)N(C)C
• Formula: C17 H27 N3 O6 S
• Name: (2~{S},3~{R},4~{S})-2-[(2~{S},3~{R})-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-4-[(3~{S},5~{S})-5-(dimethylcarbamoy l)pyrrolidin-3-yl]sulfanyl-3-methyl-3,4-dihydro-2~{H}-pyrrole-5-carboxylic acid;
  Hydrolyzed Meropenem
• ZINC: ZINC000034104691
• PDB chain: 6uah Chain A Residue 303

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6uah Crystal Structure of the Metallo-beta-Lactamase L1 from Stenotrophomonas maltophilia in the Complex with Hydrolyzed Meropenem
• Resolution: 1.98 Å
• Binding residue (original residue number in PDB): Y32 H107 D109 H181 S206 S208 P210 H246
• Binding residue (residue number reindexed from 1): Y9 H84 D86 H158 S183 S185 P187 H223
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): H105 H107 D109 H110 H181 Y212 H246
• Catalytic site (residue number reindexed from 1): H82 H84 D86 H87 H158 Y189 H223
• Enzyme Commision number: 3.5.2.6: beta-lactamase.

Gene Ontology

Molecular Function

• GO:0008270 zinc ion binding
• GO:0008800 beta-lactamase activity

Biological Process

• GO:0017001 antibiotic catabolic process

External links

• PDB: RCSB:6uah, PDBe:6uah, PDBj:6uah
• PDBsum: 6uah
• UniProt: B2FTM1