Structure of PDB 4len Chain B Binding Site BS01

Receptor Information

>4len Chain B (length=261) Species: 562 (Escherichia coli)

SAVQQKLAALEKSSGGRLGVALIDTADNTQVLYRGDERFPMCSTSKVMAA
AAVLKQSETQKQLLNQPVEIKPADLVNYNPIAEKHVNGTMTLAELSAAAL
QYSDNTAMNKLIAQLGGPGGVTAFARAIGDETFRLDRTEPTLNTAIPGDP
RDTTTPRAMAQTLRQLTLGHALGETQRAQLVTWLKGNTTGAASIRAGLPT
SWTAGDKTGSGDYGTTNDIAVIWPQGRAPLVLVTYFTQPQQNAESRRDVL
ASAARIIAEGL

Ligand information

• Ligand ID: 2GK
• InChI: InChI=1S/C11H9BO4S/c13-10(14)6-5-8-7-3-1-2-4-9(7)17-11(8)12(15)16/h1-6,15-16H,(H,13,14)/b6-5+
• InChIKey: IYRVQPJBSDCZBO-AATRIKPKSA-N
• SMILES:
  CACTVS 3.385: OB(O)c1sc2ccccc2c1/C=C/C(O)=O
  OpenEye OEToolkits 1.7.6: B(c1c(c2ccccc2s1)C=CC(=O)O)(O)O
  ACDLabs 12.01: O=C(O)\C=C\c1c2ccccc2sc1B(O)O
  OpenEye OEToolkits 1.7.6: B(c1c(c2ccccc2s1)/C=C/C(=O)O)(O)O
  CACTVS 3.385: OB(O)c1sc2ccccc2c1C=CC(O)=O
• Formula: C11 H9 B O4 S
• Name: (2E)-3-[2-(dihydroxyboranyl)-1-benzothiophen-3-yl]prop-2-enoic acid
• ChEMBL: CHEMBL3286879
• ZINC: ZINC000221721124
• PDB chain: 4len Chain B Residue 300

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4len Targeting Class A and C Serine beta-Lactamases with a Broad-Spectrum Boronic Acid Derivative.
• Resolution: 1.5 Å
• Binding residue (original residue number in PDB): C69 S70 Y105 S130 N132 E166 N170 T216 T235 G236 S237
• Binding residue (residue number reindexed from 1): C42 S43 Y78 S103 N105 E139 N143 T189 T208 G209 S210
• 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): S43 K46 S103 E139 K207 S210
• Enzyme Commision number: 3.5.2.6: beta-lactamase.

Gene Ontology

Molecular Function

• GO:0008800 beta-lactamase activity
• GO:0016787 hydrolase activity

Biological Process

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

External links

• PDB: RCSB:4len, PDBe:4len, PDBj:4len
• PDBsum: 4len
• PubMed: 24882105
• UniProt: Q9L5C8