Structure of PDB 4mvn Chain B Binding Site BS01

Receptor Information
>4mvn Chain B (length=199) Species: 93061 (Staphylococcus aureus subsp. aureus NCTC 8325) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EKNVKEITDATKEPYNSVVAFVGGTGVVVGKNTIVTNKHIAKSNDIFKNR
VSAHHSSKGGGGNYDVKDIVEYPGKEDLAIVHVHETSTEGLNFNKNVSYT
KFADGAKVKDRISVIGYPKGAQTKYKMFESTGTINHISGTFMEFDAYAQP
GNSGSPVLNSKHELIGILYAGSGKDESEKNFGVYFTPQLKEFIQNNIEK
Ligand information
Ligand IDI1S
InChIInChI=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
InChIKeyVSULGWZITIYPLP-HNNXBMFYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1ccc(cc1)CC(NC(=O)OCc2ccccc2)P(=O)(O)O
ACDLabs 12.01O=P(O)(O)C(NC(=O)OCc1ccccc1)Cc2ccccc2
CACTVS 3.370O[P](O)(=O)[CH](Cc1ccccc1)NC(=O)OCc2ccccc2
OpenEye OEToolkits 1.7.0c1ccc(cc1)C[C@@H](NC(=O)OCc2ccccc2)P(=O)(O)O
CACTVS 3.370O[P](O)(=O)[C@@H](Cc1ccccc1)NC(=O)OCc2ccccc2
FormulaC16 H18 N O5 P
Name[(1S)-1-{[(benzyloxy)carbonyl]amino}-2-phenylethyl]phosphonic acid
ChEMBL
DrugBank
ZINCZINC000098209015
PDB chain4mvn Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4mvn Development and binding characteristics of phosphonate inhibitors of SplA protease from Staphylococcus aureus.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		H39 A149 Q150 P151 S154 A171 G172 G174 K175
Binding residue
(residue number reindexed from 1)		H39 A148 Q149 P150 S153 A170 G171 G173 K174
Annotation score1
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4mvn, PDBe:4mvn, PDBj:4mvn
PDBsum4mvn
PubMed24375505
UniProtQ2FXC2|SPLA_STAA8 Serine protease SplA (Gene Name=splA)

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