Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T98691 | Target Info | |||
| Target Name | HUMAN cathepsin L (CTSL) | ||||
| Synonyms | Major excreted protein; MEP; Cathepsin L1; CTSL1 | ||||
| Gene Name | CTSL | ||||
| Biochemical Class | Peptidase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | 3-Sulfinoalanine | Ligand Info | |||
| Canonical SMILES | C(C(C(=O)O)N)S(=O)O | ||||
| InChI | 1S/C3H7NO4S/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)(H,7,8)/t2-/m0/s1 | ||||
| InChIKey | ADVPTQAUNPRNPO-REOHCLBHSA-N | ||||
| PubChem Compound ID | 1549098 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 3BC3 Exploring inhibitor binding at the S subsites of cathepsin L | ||||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [1] |
| PDB Sequence |
APRSVDWREK
10 GYVTPVKNQG20 QCGSWAFSAT31 GALEGQMFRK41 TGRLISLSEQ51 NLVDCSGPQG 61 NEGCNGGLMD71 YAFQYVQDNG81 GLDSEESYPY91 EATEESCKYN101 PKYSVANDTG 111 FVDIPKQEKA121 LMKAVATVGP131 ISVAIDAGHE141 SFLFYKEGIY151 FEPDCSSEDM 161 DHGVLVVGYG171 FESNKYWLVK186 NSWGEEWGMG196 GYVKMAKDRR206 NHCGIASAAS 216 YPTV
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| PDB ID: 3H8C A combined crystallographic and molecular dynamics study of cathepsin-L retro-binding inhibitors (compound 14) | ||||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [2] |
| PDB Sequence |
APRSVDWREK
10 GYVTPVKNQG20 QCGSWAFSAT31 GALEGQMFRK41 TGRLISLSEQ51 NLVDCSGPQG 61 NEGCNGGLMD71 YAFQYVQDNG81 GLDSEESYPY91 EATEESCKYN101 PKYSVANDTG 111 FVDIPKQEKA121 LMKAVATVGP131 ISVAIDAGHE141 SFLFYKEGIY151 FEPDCSSEDM 161 DHGVLVVGYG171 FESNKYWLVK186 NSWGEEWGMG196 GYVKMAKDRR206 NHCGIASAAS 216 YPTV
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Exploring inhibitor binding at the S' subsites of cathepsin L. J Med Chem. 2008 Mar 13;51(5):1361-8. | ||||
| REF 2 | A combined crystallographic and molecular dynamics study of cathepsin L retrobinding inhibitors. J Med Chem. 2009 Oct 22;52(20):6335-46. | ||||
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