Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T86829 | Target Info | |||
| Target Name | Fungal Scytalone dehydratase (Fung SDH1) | ||||
| Synonyms | SDH1 | ||||
| Target Type | Literature-reported Target | ||||
| Gene Name | Fung SDH1 | ||||
| Biochemical Class | Alpha-carbonic anhydrase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | (1S,3R)-2,2-dichloro-N-[(1R)-1-(4-chlorophenyl)ethyl]-1-ethyl-3-methylcyclopropanecarboxamide | Ligand Info | |||
| Canonical SMILES | CCC1(C(C1(Cl)Cl)C)C(=O)NC(C)C2=CC=C(C=C2)Cl | ||||
| InChI | 1S/C15H18Cl3NO/c1-4-14(10(3)15(14,17)18)13(20)19-9(2)11-5-7-12(16)8-6-11/h5-10H,4H2,1-3H3,(H,19,20)/t9-,10-,14+/m1/s1 | ||||
| InChIKey | RXDMAYSSBPYBFW-RULNRJAQSA-N | ||||
| PubChem Compound ID | 449402 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 2STD SCYTALONE DEHYDRATASE COMPLEXED WITH TIGHT-BINDING INHIBITOR CARPROPAMID | ||||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [1] |
| PDB Sequence |
DEITFSDYLG
18 LMTCVYEWAD28 SYDSKDWDRL38 RKVIAPTLRI48 DYRSFLDKLW58 EAMPAEEFVG 68 MVSSKQVLGD78 PTLRTQHFIG88 GTRWEKVSED98 EVIGYHQLRV108 PHQRYKDTTM 118 KEVTMKGHAH128 SANLHWYKKI138 DGVWKFAGLK148 PDIRWGEFDF158 DRIFEDGRET 168 FG
|
|||||
|
|
TRP26
3.536
TYR30
3.861
TYR50
2.867
PHE53
4.028
LEU54
4.112
MET69
4.149
VAL70
4.387
VAL75
3.431
LEU76
3.685
HIS85
3.828
LEU106
4.001
VAL108
3.395
|
|||||
| PDB ID: 7STD SCYTALONE DEHYDRATASE PLUS INHIBITOR 4 | ||||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [2] |
| PDB Sequence |
GEITFSDYLG
18 LMTCVYEWAD28 SYDSKDWDRL38 RKVIAPTLRI48 DYRSFLDKLW58 EAMPAEEFVG 68 MVSSKQVLGD78 PTLRTQHFIG88 GTRWEKVSED98 EVIGYHQLRV108 PHQRYKDTTM 118 KEVTMKGHAH128 SANLHWYKKI138 DGVWKFAGLK148 PDIRWGEFDF158 DRIFEDGRET 168 FGDK
|
|||||
|
|
TRP26
3.724
TYR30
3.822
TYR50
2.680
PHE53
3.516
LEU54
3.871
MET69
4.230
VAL70
4.329
VAL75
3.545
LEU76
3.683
HIS85
3.706
LEU106
3.871
VAL108
3.582
|
|||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Cryogenic X-ray crystal structure analysis for the complex of scytalone dehydratase of a rice blast fungus and its tight-binding inhibitor, carpropamid: the structural basis of tight-binding inhibition. Biochemistry. 1998 Jul 14;37(28):9931-9. | ||||
| REF 2 | High-resolution structures of scytalone dehydratase-inhibitor complexes crystallized at physiological pH. Proteins. 1999 Jun 1;35(4):425-39. | ||||
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