Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T04321 | Target Info | |||
| Target Name | Staphylococcus Alpha-hemolysin (Stap-coc hly) | ||||
| Synonyms | hla; Alpha-toxin; Alpha-hemolysin; Alpha-HL | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | Stap-coc hly | ||||
| Biochemical Class | Alpha-hemolysin channel-forming toxin | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | O-(Tetradecyloxyphosphonyl)choline | Ligand Info | |||
| Canonical SMILES | CCCCCCCCCCCCCCOP(=O)(O)OCC[N+](C)(C)C | ||||
| InChI | 1S/C19H42NO4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-18-23-25(21,22)24-19-17-20(2,3)4/h5-19H2,1-4H3/p+1 | ||||
| InChIKey | BETUMLXGYDBOLV-UHFFFAOYSA-O | ||||
| PubChem Compound ID | 166494 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 6U49 Structure-based discovery of a novel small-molecule inhibitor of methicillin-resistant S. aureus | ||||||
| Method | X-ray diffraction | Resolution | 2.35 Å | Mutation | No | [1] |
| PDB Sequence |
ADSDINIKTG
10 TTDIGSNTTV20 KTGDLVTYDK30 ENGMHKKVFY40 SFIDDKNHNK50 KLLVIRTKGT 60 IAGQYRVYSE70 EGANKSGLAW80 PSAFKVQLQL90 PDNEVAQISD100 YYPRNSIDTK 110 EYMSTLTYGF120 NGNVTGDDTG130 KIGGLIGANV140 SIGHTLKYVQ150 PDFKTILESP 160 TDKKVGWKVI170 FNNMVNQNWG180 PYDRDSWNPV190 YGNQLFMKTR200 NGSMKAADNF 210 LDPNKASSLL220 SSGFSPDFAT230 VITMDRKASK240 QQTNIDVIYE250 RVRDDYQLHW 260 TSTNWKGTNT270 KDKWTDRSSE280 RYKIDWEKEE290 MTN
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| PDB ID: 6U4P Structure-based discovery of a novel small-molecule inhibitor of methicillin-resistant S. aureus | ||||||
| Method | X-ray diffraction | Resolution | 2.49 Å | Mutation | Yes | [1] |
| PDB Sequence |
ADSDINIKTG
10 TTDIGSNTTV20 KTGDLVTYDK30 ENGMAKKVFY40 SFIDDKNHNK50 KLLVIRTKGT 60 IAGQYRVYSE70 EGANKSGLAW80 PSAFKVQLQL90 PDNEVAQISD100 YYPRNSIDTK 110 EYMSTLTYGF120 NGNVTGDDTG130 KIGGLIGANV140 SIGHTLKYVQ150 PDFKTILESP 160 TDKKVGWKVI170 FNNMVNQNWG180 PYDRDSWNPV190 YGNQLFMKTR200 NGSMKAADNF 210 LDPNKASSLL220 SSGFSPDFAT230 VITMDRKASK240 QQTNIDVIYE250 RVRDDYQLHW 260 TSTNWKGTNT270 KDKWTDRSSE280 RYKIDWEKEE290 MTN
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| PDB ID: 6U3T Structure-based discovery of a novel small-molecule inhibitor of methicillin-resistant S. aureus | ||||||
| Method | X-ray diffraction | Resolution | 2.79 Å | Mutation | No | [1] |
| PDB Sequence |
TTVKTGDLVT
27 YDKENGMAKK37 VFYSFIDDKN47 HNKKLLVIRT57 KGTIAGQYRV67 YSEEGANKSG 77 LAWPSAFKVQ87 LQLPDNEVAQ97 ISDYYPRNSI107 DTKEYMSTLT117 GHTLKYVQPD 152 FKTILESPTD162 KKVGWKVIFN172 NMVNQNWGPY182 DRDSWNPVYG192 NQLFMKTRNG 202 SMKAADNFLD212 PNKASSLLSS222 GFSPDFATVI232 TMDRKASKQQ242 TNIDVIYERV 252 RDDYQLHWTS262 TNWKGTNTKD272 KWTDRSSERY282 KIDWEKEEMT292 N |
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Structure-based discovery of a small-molecule inhibitor of methicillin-resistant Staphylococcus aureus virulence. J Biol Chem. 2020 May 1;295(18):5944-5959. | ||||
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