Binding Site Information of Target
| 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 | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: 4-(3,3-Diphenylpropylamino)cinnoline-3-carbonitrile | Ligand Info | |||||
| Structure Description | SCYTALONE DEHYDRATASE AND CYANOCINNOLINE INHIBITOR | PDB:3STD | ||||
| Method | X-ray diffraction | Resolution | 1.65 Å | Mutation | No | [1] |
| PDB Sequence |
GEITFSDYLG
18 LMTCVYEWAD28 SYDSKDWDRL38 RKVIAPTLRI48 DYRSFLDKLW58 EAMPAEEFVG 68 MVSSKQVLGD78 PTLRTQHFIG88 GTRWEKVSED98 EVIGYHQLRV108 PHQRYKDTTM 118 KEVTMKGHAH128 SANLHWYKKI138 DGVWKFAGLK148 PDIRWGEFDF158 DRIFEDGRET 168 FG
|
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|
|
TRP26
4.041
TYR30
2.819
TYR50
2.921
PHE53
3.364
LEU54
3.752
PHE66
4.477
MET69
4.135
VAL70
4.109
VAL75
3.851
LEU76
4.475
HIS85
3.930
LEU106
3.863
VAL108
3.477
|
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| Ligand Name: (1R,3R)-N-[(1R)-1-(4-bromophenyl)ethyl]-2,2-dichloro-3-methyl-1-[(S)-methylsulfinyl]cyclopropane-1-carboxamide | Ligand Info | |||||
| Structure Description | SCYTALONE DEHYDRATASE PLUS INHIBITOR 3 | PDB:6STD | ||||
| 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
|
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|
|
TRP26
3.693
TYR30
3.844
TYR50
2.834
PHE53
3.294
LEU54
3.864
MET69
4.100
VAL70
4.561
VAL75
3.629
LEU76
3.563
HIS85
3.796
LEU106
3.702
VAL108
3.670
|
|||||
| Ligand Name: (1S,3R)-2,2-dichloro-N-[(1R)-1-(4-chlorophenyl)ethyl]-1-ethyl-3-methylcyclopropanecarboxamide | Ligand Info | |||||
| Structure Description | SCYTALONE DEHYDRATASE PLUS INHIBITOR 4 | PDB:7STD | ||||
| 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
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CRP or .CRP2 or .CRP3 or :3CRP;style chemicals stick;color identity;select .A:26 or .A:30 or .A:50 or .A:53 or .A:54 or .A:69 or .A:70 or .A:75 or .A:76 or .A:85 or .A:106 or .A:108 or .A:110 or .A:127 or .A:129 or .A:131 or .A:147 or .A:149 or .A:151 or .A:158 or .A:162 or .A:165 or .A:166 or .A:169; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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
|
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: (6,7-Difluoro-quinazolin-4-YL)-(1-methyl-2,2-diphenyl-ethyl)-amine | Ligand Info | |||||
| Structure Description | SCYTALONE DEHYDRATASE PLUS INHIBITOR 2 | PDB:5STD | ||||
| Method | X-ray diffraction | Resolution | 1.95 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
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .UNN or .UNN2 or .UNN3 or :3UNN;style chemicals stick;color identity;select .A:26 or .A:30 or .A:50 or .A:53 or .A:54 or .A:69 or .A:70 or .A:75 or .A:76 or .A:85 or .A:106 or .A:108 or .A:110 or .A:127 or .A:128 or .A:129 or .A:131 or .A:147 or .A:149 or .A:151 or .A:158 or .A:162 or .A:165 or .A:166 or .A:169; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TRP26
3.982
TYR30
4.103
TYR50
3.678
PHE53
3.445
LEU54
4.419
MET69
3.113
VAL70
4.227
VAL75
3.659
LEU76
4.067
HIS85
4.117
LEU106
3.571
VAL108
3.400
HIS110
3.466
|
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| Ligand Name: N-[1-(4-Bromophenyl)ethyl]-5-fluoro salicylamide | Ligand Info | |||||
| Structure Description | HIGH RESOLUTION STRUCTURES OF SCYTALONE DEHYDRATASE-INHIBITOR COMPLEXES CRYSTALLIZED AT PHYSIOLOGICAL PH | PDB:4STD | ||||
| Method | X-ray diffraction | Resolution | 2.15 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BFS or .BFS2 or .BFS3 or :3BFS;style chemicals stick;color identity;select .A:26 or .A:30 or .A:50 or .A:53 or .A:54 or .A:69 or .A:70 or .A:75 or .A:76 or .A:85 or .A:106 or .A:108 or .A:110 or .A:127 or .A:129 or .A:131 or .A:147 or .A:149 or .A:151 or .A:158 or .A:162 or .A:165 or .A:166 or .A:169; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TRP26
4.224
TYR30
3.467
TYR50
3.587
PHE53
4.045
LEU54
4.113
MET69
4.366
VAL70
4.320
VAL75
3.561
LEU76
3.660
HIS85
3.891
LEU106
3.506
VAL108
3.702
|
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Structure-based design of potent inhibitors of scytalone dehydratase: displacement of a water molecule from the active site. Biochemistry. 1998 Dec 22;37(51):17735-44. | ||||
| 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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