Structure of PDB 4mvn Chain A Binding Site BS02

Receptor Information

>4mvn Chain A (length=198) Species: 93061 (Staphylococcus aureus subsp. aureus NCTC 8325)

EKNVKEITDATKEPYNSVVAFVGGTGVVVGKNTIVTNKHIAKSNDIFKNR
VSAHHSSKGKGGGNYDVKDIVEYPGKEDLAIVHVHETSTEGLNFNKNVSY
TKFADGAKVKDRISVIGYPKGAQTKYKMFESTGTINHISGTFMEFDAYAQ
PGNSGSPVLNSKHELIGILYAGSGKSEKNFGVYFTPQLKEFIQNNIEK

Ligand information

• Ligand ID: I1S
• InChI: InChI=1S/C16H18NO5P/c18-16(22-12-14-9-5-2-6-10-14)17-15(23(19,20)21)11-13-7-3-1-4-8-13/h1-10,15H,11-12H2,(H,17,18)(H2,19,20,21)/t15-/m0/s1
• InChIKey: VSULGWZITIYPLP-HNNXBMFYSA-N
• SMILES:
  OpenEye OEToolkits 1.7.0: c1ccc(cc1)CC(NC(=O)OCc2ccccc2)P(=O)(O)O
  ACDLabs 12.01: O=P(O)(O)C(NC(=O)OCc1ccccc1)Cc2ccccc2
  CACTVS 3.370: O[P](O)(=O)[CH](Cc1ccccc1)NC(=O)OCc2ccccc2
  OpenEye OEToolkits 1.7.0: c1ccc(cc1)C[C@@H](NC(=O)OCc2ccccc2)P(=O)(O)O
  CACTVS 3.370: O[P](O)(=O)[C@@H](Cc1ccccc1)NC(=O)OCc2ccccc2
• Formula: C16 H18 N O5 P
• Name: [(1S)-1-{[(benzyloxy)carbonyl]amino}-2-phenylethyl]phosphonic acid
• ZINC: ZINC000098209015
• PDB chain: 4mvn Chain C Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4mvn Development and binding characteristics of phosphonate inhibitors of SplA protease from Staphylococcus aureus.
• Resolution: 1.7 Å
• Binding residue (original residue number in PDB): K76 E77
• Binding residue (residue number reindexed from 1): K76 E77
• Annotation score: 1
• Binding affinity: PDBbind-CN: -logKd/Ki=5.46,Ki=3.5uM

Enzymatic activity

• Enzyme Commision number: 3.4.21.-

Gene Ontology

Molecular Function

• GO:0004252 serine-type endopeptidase activity
• GO:0008236 serine-type peptidase activity

Biological Process

• GO:0006508 proteolysis

Cellular Component

• GO:0005576 extracellular region

External links

• PDB: RCSB:4mvn, PDBe:4mvn, PDBj:4mvn
• PDBsum: 4mvn
• PubMed: 24375505
• UniProt: Q2FXC2|SPLA_STAA8 Serine protease SplA (Gene Name=splA)