Structure of PDB 6mia Chain B Binding Site BS01

Receptor Information

>6mia Chain B (length=260) Species: 562 (Escherichia coli)

AVQQKLAALEKSSGGRLGVALIDTADNTQVLYRGDERFPMCSTSKVMAAA
AVLKQSETQKQLLNQPVEIKPADLVNYNPIAEKHVNGTMTLAELSAAALQ
YSDNTAMNKLIAQLGGPGGVTAFARAIGDETFRLDRTEPTLNTAIPGDPR
DTTTPRAMAQTLRQLTLGHALGETQRAQLVTWLKGNTTGAASIRAGLPTS
WTVGDKTGSGDYGTTNDIAVIWPQGRAPLVLVTYFTQPQQNAESRRDVLA
SAARIIAEGL

Ligand information

• Ligand ID: 1CE
• InChI: InChI=1S/C12H12N6OS/c19-12-10-7-3-1-2-4-8(7)20-11(10)13-6-18(12)5-9-14-16-17-15-9/h6H,1-5H2,(H,14,15,16,17)
• InChIKey: QSBQXAOOVSQABJ-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.341: O=C1N(Cc2[nH]nnn2)C=Nc3sc4CCCCc4c13
  ACDLabs 10.04: O=C1c3c4c(sc3N=CN1Cc2nnnn2)CCCC4
  OpenEye OEToolkits 1.5.0: C1CCc2c(c3c(s2)N=CN(C3=O)Cc4[nH]nnn4)C1
• Formula: C12 H12 N6 O S
• Name: 3-(1H-tetrazol-5-ylmethyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one
• ChEMBL: CHEMBL1213446
• DrugBank: DB06889
• ZINC: ZINC000004511491
• PDB chain: 6mia Chain B Residue 302

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6mia Active-Site Druggability of Carbapenemases and Broad-Spectrum Inhibitor Discovery.
• Resolution: 1.399 Å
• Binding residue (original residue number in PDB): S130 T235 G236 S237
• Binding residue (residue number reindexed from 1): S102 T207 G208 S209
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): S70 K73 S130 E166 K234 S237
• Catalytic site (residue number reindexed from 1): S42 K45 S102 E138 K206 S209
• Enzyme Commision number: 3.5.2.6: beta-lactamase.

Gene Ontology

Molecular Function

• GO:0008800 beta-lactamase activity
• GO:0016787 hydrolase activity
• GO:0046872 metal ion binding

Biological Process

• GO:0017001 antibiotic catabolic process
• GO:0030655 beta-lactam antibiotic catabolic process
• GO:0046677 response to antibiotic

External links

• PDB: RCSB:6mia, PDBe:6mia, PDBj:6mia
• PDBsum: 6mia
• PubMed: 30942078
• UniProt: Q9L5C7