Structure of PDB 7q14 Chain BBB Binding Site BS01

Receptor Information

>7q14 Chain BBB (length=235) Species: 573 (Klebsiella pneumoniae)

KEWQENKSWNAHFTEHKSQGVVVLWNENKQQGFTNNLKRANQAFLPASTF
KIPNSLIALDLGVVKDEHQVFKWDGQTRDIATWNRDHNLITAMKYSVVPV
YQEFARQIGEARMSKMLHAFDYGNSFWLDGGIRISATEQISFLRKLYHNK
LHVSERSQRIVKQAMLTEANGDYIIRAKTGYSTRIEPKIGWWVGWVELDD
NVWFFAMNMDMPTSDGLGLRQAITKEVLKQEKIIP

Ligand information

• Ligand ID: ID1
• 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/h5-10,17H,2-4H2,1H3,(H2,13,14)(H,18,19)/t7-,8-,9-,10-/m1/s1
• InChIKey: NIJGFQHESQFJAG-ZYUZMQFOSA-N
• SMILES:
  CACTVS 3.385: C[CH](O)[CH](C=O)[CH]1C[CH](SCCN=CN)C(=N1)C(O)=O
  OpenEye OEToolkits 2.0.4: CC(C(C=O)C1CC(C(=N1)C(=O)O)SCCN=CN)O
  OpenEye OEToolkits 2.0.4: C[C@H]([C@@H](C=O)[C@H]1C[C@H](C(=N1)C(=O)O)SCC/N=C\N)O
  CACTVS 3.385: C[C@@H](O)[C@@H](C=O)[C@H]1C[C@@H](SCCN=CN)C(=N1)C(O)=O
• Formula: C12 H19 N3 O4 S
• Name: Imipenem
• ZINC: ZINC000584905603
• PDB chain: 7q14 Chain BBB Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7q14 Crystal Structure of a Class D Carbapenemase_K73ALY Complexed with Imipenem
• Resolution: 2.15 Å
• Binding residue (original residue number in PDB): S70 W105 S118 V120 L158 G210 Y211 R214
• Binding residue (residue number reindexed from 1): S48 W83 S96 V98 L128 G180 Y181 R184
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 3.5.2.6: beta-lactamase.

Gene Ontology

Molecular Function

• GO:0008658 penicillin binding
• GO:0008800 beta-lactamase activity
• GO:0016787 hydrolase activity

Biological Process

• GO:0017001 antibiotic catabolic process
• GO:0046677 response to antibiotic
• GO:0071555 cell wall organization

External links

• PDB: RCSB:7q14, PDBe:7q14, PDBj:7q14
• PDBsum: 7q14
• UniProt: A0A482LRD5