Structure of PDB 3ufa Chain A Binding Site BS01

Receptor Information
>3ufa Chain A (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
VSAHHSSKGKGGGNYDVKDIVEYPGKEDLAIVHVHETSTEGLNFNKNVSY
TKFADGAKVKDRISVIGYPKGAQTKYKMFESTGTINHISGTFMEFDAYAQ
PGNSGSPVLNSKHELIGILYAGSGDESEKNFGVYFTPQLKEFIQNNIEK
Ligand information
Ligand IDVPF
InChIInChI=1S/C22H32N3O8P/c1-14(2)20(23-17(26)10-11-19(27)28)22(30)25-12-6-9-16(25)21(29)24-18(34(31,32)33)13-15-7-4-3-5-8-15/h3-5,7-8,14,16,18,20H,6,9-13H2,1-2H3,(H,23,26)(H,24,29)(H,27,28)(H2,31,32,33)/t16-,18-,20-/m0/s1
InChIKeyKPGFVOVOBVGIMY-QRFRQXIXSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(C)C(C(=O)N1CCCC1C(=O)NC(Cc2ccccc2)P(=O)(O)O)NC(=O)CCC(=O)O
CACTVS 3.370CC(C)[C@H](NC(=O)CCC(O)=O)C(=O)N1CCC[C@H]1C(=O)N[C@H](Cc2ccccc2)[P](O)(O)=O
OpenEye OEToolkits 1.7.6CC(C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](Cc2ccccc2)P(=O)(O)O)NC(=O)CCC(=O)O
CACTVS 3.370CC(C)[CH](NC(=O)CCC(O)=O)C(=O)N1CCC[CH]1C(=O)N[CH](Cc2ccccc2)[P](O)(O)=O
ACDLabs 12.01O=C(NC(Cc1ccccc1)P(=O)(O)O)C2N(C(=O)C(NC(=O)CCC(=O)O)C(C)C)CCC2
FormulaC22 H32 N3 O8 P
NameN-(3-carboxypropanoyl)-L-valyl-N-[(1S)-2-phenyl-1-phosphonoethyl]-L-prolinamide
ChEMBL
DrugBank
ZINCZINC000098209534
PDB chain3ufa Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB3ufa Development and binding characteristics of phosphonate inhibitors of SplA protease from Staphylococcus aureus.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		H39 A149 Q150 P151 G152 S154 L169 A171 N181
Binding residue
(residue number reindexed from 1)		H39 A149 Q150 P151 G152 S154 L169 A171 N180
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.00,Ki=10uM
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3ufa, PDBe:3ufa, PDBj:3ufa
PDBsum3ufa
PubMed24375505
UniProtQ2FXC2|SPLA_STAA8 Serine protease SplA (Gene Name=splA)

[Back to BioLiP]