Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T16987 | Target Info | |||
| Target Name | Carbonic anhydrase XII (CA-XII) | ||||
| Synonyms | Tumor antigen HOM-RCC-3.1.3; Carbonic anhydrase 12; Carbonate dehydratase XII | ||||
| Target Type | Successful Target | ||||
| Gene Name | CA12 | ||||
| Biochemical Class | Alpha-carbonic anhydrase | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Acetazolamide | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF THE EXTRACELLULAR DOMAIN OF HUMAN CARBONIC ANHYDRASE XII COMPLEXED WITH ACETAZOLAMIDE | PDB:1JD0 | ||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | No | [1] |
| PDB Sequence |
KWTYFGPDGE
13 NSWSKKYPSC23 GGLLQSPIDL33 HSDILQYDAS43 LTPLEFQGYN52 LSANKQFLLT 60 NNGHSVKLNL70 PSDMHIQGLQ85 SRYSATQLHL95 HWGNPNDPHG104 SEHTVSGQHF 114 AAELHIVHYN124 SDLYPDASTA134 SNKSEGLAVL144 AVLIEMGSFN154 PSYDKIFSHL 164 QHVKYKGQEA174 FVPGFNIEEL184 LPERTAEYYR193 YRGSLTTPPC203 NPTVLWTVFR 213 NPVQISQEQL223 LALETALYCT233 HMDDPSPREM241 INNFRQVQKF251 DERLVYTSFS 261
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| Ligand Name: 2,3,5,6-Tetrafluoro-4-(Propylsulfanyl)benzenesulfonamide | Ligand Info | |||||
| Structure Description | Crystal structure of human carbonic anhydrase isozyme XII with 2,3,5,6-Tetrafluoro-4-(propylthio)benzenesulfonamide | PDB:5MSA | ||||
| Method | X-ray diffraction | Resolution | 1.20 Å | Mutation | No | [2] |
| PDB Sequence |
KWTYFGPDGE
12 NSWSKKYPSC22 GGLLQSPIDL32 HSDILQYDAS42 LTPLEFQGYN52 LSANKQFLLT 62 NNGHSVKLNL72 PSDMHIQGLQ82 SRYSATQLHL92 HWGNPNDPHG102 SEHTVSGQHF 112 AAELHIVHYN122 SDLYPDASTA132 SNKSEGLAVL142 AVLIEMGSFN152 PSYDKIFSHL 162 QHVKYKGQEA172 FVPGFNIEEL182 LPERTAEYYR192 YRGSLTTPPC202 NPTVLWTVFR 212 NPVQISQEQL222 LALETALYCT232 HMDDPSPREM242 INNFRQVQKF252 DERLVYTSFS 262 Q
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| Ligand Name: 4-chloranyl-2-(cyclohexylamino)-~{N}-(2-hydroxyethyl)-5-sulfamoyl-benzamide | Ligand Info | |||||
| Structure Description | Crystal structure of human carbonic anhydrase isozyme XII with 4-chloro-2-(cyclohexylamino)-N-(2-hydroxyethyl)-5-sulfamoyl-benzamide | PDB:6G5L | ||||
| Method | X-ray diffraction | Resolution | 1.21 Å | Mutation | No | [3] |
| PDB Sequence |
KWTYFGPDGE
12 NSWSKKYPSC22 GGLLQSPIDL32 HSDILQYDAS42 LTPLEFQGYN52 LSANKQFLLT 62 NNGHSVKLNL72 PSDMHIQGLQ82 SRYSATQLHL92 HWGNPNDPHG102 SEHTVSGQHF 112 AAELHIVHYN122 SDLYPDASTA132 SNKSEGLAVL142 AVLIEMGSFN152 PSYDKIFSHL 162 QHVKYKGQEA172 FVPGFNIEEL182 LPERTAEYYR192 YRGSLTTPPC202 NPTVLWTVFR 212 NPVQISQEQL222 LALETALYCT232 HMDDPSPREM242 INNFRQVQKF252 DERLVYTSFS 262 Q
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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 .EM5 or .EM52 or .EM53 or :3EM5;style chemicals stick;color identity;select .A:4 or .A:64 or .A:66 or .A:67 or .A:88 or .A:89 or .A:91 or .A:93 or .A:104 or .A:117 or .A:119 or .A:129 or .A:130 or .A:133 or .A:139 or .A:141 or .A:196 or .A:197 or .A:198 or .A:199 or .A:200 or .A:206 or .A:208; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TRP4
3.584
ASN64
3.509
HIS66
3.471
SER67
4.042
THR88
4.282
GLN89
3.010
HIS91
3.233
HIS93
3.377
GLU104
4.029
HIS117
3.249
VAL119
3.862
ALA129
3.718
|
|||||
| Ligand Name: 2,3,5,6-Tetrafluoro-4-[(2-Hydroxyethyl)sulfonyl]benzenesulfonamide | Ligand Info | |||||
| Structure Description | Crystal structure of human carbonic anhydrase isozyme XII with 2,3,5,6-tetrafluoro-4[(2-hydroxyethyl)sulfonyl]benzenesulfonamide | PDB:5MSB | ||||
| Method | X-ray diffraction | Resolution | 1.30 Å | Mutation | No | [4] |
| PDB Sequence |
KWTYFGPDGE
12 NSWSKKYPSC22 GGLLQSPIDL32 HSDILQYDAS42 LTPLEFQGYN52 LSANKQFLLT 62 NNGHSVKLNL72 PSDMHIQGLQ82 SRYSATQLHL92 HWGNPNDPHG102 SEHTVSGQHF 112 AAELHIVHYN122 SDLYPDASTA132 SNKSEGLAVL142 AVLIEMGSFN152 PSYDKIFSHL 162 QHVKYKGQEA172 FVPGFNIEEL182 LPERTAEYYR192 YRGSLTTPPC202 NPTVLWTVFR 212 NPVQISQEQL222 LALETALYCT232 HMDDPSPREM242 INNFRQVQKF252 DERLVYTSFS 262 Q
|
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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 .V13 or .V132 or .V133 or :3V13;style chemicals stick;color identity;select .A:88 or .A:89 or .A:91 or .A:93 or .A:104 or .A:117 or .A:119 or .A:129 or .A:130 or .A:133 or .A:139 or .A:141 or .A:196 or .A:197 or .A:198 or .A:199 or .A:206 or .A:208; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: 4-chloranyl-2-cyclohexylsulfanyl-~{N}-(2-hydroxyethyl)-5-sulfamoyl-benzamide | Ligand Info | |||||
| Structure Description | Crystal structure of human carbonic anhydrase isozyme XII with 4-chloro-2-cyclohexylsulfanyl-N-(2-hydroxyethyl)-5-sulfamoyl-benzamide | PDB:6R6Y | ||||
| Method | X-ray diffraction | Resolution | 1.38 Å | Mutation | No | [5] |
| PDB Sequence |
KWTYFGPDGE
12 NSWSKKYPSC22 GGLLQSPIDL32 HSDILQYDAS42 LTPLEFQGYN52 LSANKQFLLT 62 NNGHSVKLNL72 PSDMHIQGLQ82 SRYSATQLHL92 HWGNPNDPHG102 SEHTVSGQHF 112 AAELHIVHYN122 SDLYPDASTA132 SNKSEGLAVL142 AVLIEMGSFN152 PSYDKIFSHL 162 QHVKYKGQEA172 FVPGFNIEEL182 LPERTAEYYR192 YRGSLTTPPC202 NPTVLWTVFR 212 NPVQISQEQL222 LALETALYCT232 HMDDPSPREM242 INNFRQVQKF252 DERLVYTSFS 262 Q
|
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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 .EA3 or .EA32 or .EA33 or :3EA3;style chemicals stick;color identity;select .A:4 or .A:64 or .A:66 or .A:69 or .A:88 or .A:89 or .A:91 or .A:93 or .A:104 or .A:117 or .A:119 or .A:129 or .A:130 or .A:133 or .A:139 or .A:141 or .A:196 or .A:197 or .A:198 or .A:199 or .A:200 or .A:206 or .A:208; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TRP4
3.885
ASN64
4.155
HIS66
3.852
LYS69
4.854
THR88
4.526
GLN89
2.924
HIS91
3.233
HIS93
3.390
GLU104
3.971
HIS117
3.243
VAL119
3.887
ALA129
3.482
|
|||||
| Ligand Name: Methyl 4-chloranyl-2-(phenylsulfonyl)-5-sulfamoyl-benzoate | Ligand Info | |||||
| Structure Description | Crystal structure of carbonic anhydrase XII with methyl 2-(benzenesulfonyl)-4-chloro-5-sulfamoylbenzoate | PDB:7PUV | ||||
| Method | X-ray diffraction | Resolution | 1.40 Å | Mutation | No | [6] |
| PDB Sequence |
KWTYFGPDGE
12 NSWSKKYPSC22 GGLLQSPIDL32 HSDILQYDAS42 LTPLEFQGYN52 LSANKQFLLT 62 NNGHSVKLNL72 PSDMHIQGLQ82 SRYSATQLHL92 HWGNPNDPHG102 SEHTVSGQHF 112 AAELHIVHYN122 SDLYPDASTA132 SNKSEGLAVL142 AVLIEMGSFN152 PSYDKIFSHL 162 QHVKYKGQEA172 FVPGFNIEEL182 LPERTAEYYR192 YRGSLTTPPC202 NPTVLWTVFR 212 NPVQISQEQL222 LALETALYCT232 HMDDPSPREM242 INNFRQVQKF252 DERLVYTSFS 262
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .84Z or .84Z2 or .84Z3 or :384Z;style chemicals stick;color identity;select .A:4 or .A:69 or .A:88 or .A:89 or .A:91 or .A:93 or .A:104 or .A:117 or .A:119 or .A:129 or .A:133 or .A:139 or .A:141 or .A:196 or .A:197 or .A:198 or .A:199 or .A:200 or .A:201 or .A:206 or .A:208; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TRP4
4.311
LYS69
4.767
THR88
4.765
GLN89
3.216
HIS91
3.164
HIS93
3.125
GLU104
3.775
HIS117
3.124
VAL119
3.885
ALA129
4.897
SER133
3.643
|
|||||
| Ligand Name: 4-(Propylsulfanyl)benzenesulfonamide | Ligand Info | |||||
| Structure Description | Crystal structure of human carbonic anhydrase isozyme XII with 4-Propylthiobenzenesulfonamide | PDB:4WW8 | ||||
| Method | X-ray diffraction | Resolution | 1.42 Å | Mutation | No | [7] |
| PDB Sequence |
KWTYFGPDGE
12 NSWSKKYPSC22 GGLLQSPIDL32 HSDILQYDAS42 LTPLEFQGYN52 LSANKQFLLT 62 NNGHSVKLNL72 PSDMHIQGLQ82 SRYSATQLHL92 HWGNPNDPHG102 SEHTVSGQHF 112 AAELHIVHYN122 SDLYPDASTA132 SNKSEGLAVL142 AVLIEMGSFN152 PSYDKIFSHL 162 QHVKYKGQEA172 FVPGFNIEEL182 LPERTAEYYR192 YRGSLTTPPC202 NPTVLWTVFR 212 NPVQISQEQL222 LALETALYCT232 HMDDPSPREM242 INNFRQVQKF252 DERLVYTSFS 262 Q
|
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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 .VD9 or .VD92 or .VD93 or :3VD9;style chemicals stick;color identity;select .A:88 or .A:89 or .A:91 or .A:93 or .A:104 or .A:117 or .A:119 or .A:129 or .A:130 or .A:133 or .A:139 or .A:141 or .A:196 or .A:197 or .A:198 or .A:199 or .A:200 or .A:208; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: 4-chloranyl-~{N}-(2-hydroxyethyl)-2-[(phenylmethyl)amino]-5-sulfamoyl-benzamide | Ligand Info | |||||
| Structure Description | Crystal structure of human carbonic anhydrase isozyme XII 2-(benzylamino)-4-chloro-N-(2-hydroxyethyl)-5-sulfamoyl-benzamide | PDB:6G7A | ||||
| Method | X-ray diffraction | Resolution | 1.42 Å | Mutation | No | [3] |
| PDB Sequence |
SKWTYFGPDG
11 ENSWSKKYPS21 CGGLLQSPID31 LHSDILQYDA41 SLTPLEFQGY51 NLSANKQFLL 61 TNNGHSVKLN71 LPSDMHIQGL81 QSRYSATQLH91 LHWGNPNDPH101 GSEHTVSGQH 111 FAAELHIVHY121 NSDLYPDAST131 ASNKSEGLAV141 LAVLIEMGSF151 NPSYDKIFSH 161 LQHVKYKGQE171 AFVPGFNIEE181 LLPERTAEYY191 RYRGSLTTPP201 CNPTVLWTVF 211 RNPVQISQEQ221 LLALETALYC231 THMDDPSPRE241 MINNFRQVQK251 FDERLVYTSF 261 SQ
|
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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 .EOQ or .EOQ2 or .EOQ3 or :3EOQ;style chemicals stick;color identity;select .A:4 or .A:64 or .A:66 or .A:67 or .A:89 or .A:91 or .A:93 or .A:104 or .A:117 or .A:119 or .A:129 or .A:130 or .A:133 or .A:139 or .A:141 or .A:196 or .A:197 or .A:198 or .A:199 or .A:200 or .A:206 or .A:208; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TRP4
3.720
ASN64
3.165
HIS66
3.821
SER67
4.267
GLN89
3.070
HIS91
3.278
HIS93
3.367
GLU104
4.052
HIS117
3.207
VAL119
3.805
ALA129
3.987
|
|||||
| Ligand Name: 4-[2-(Benzimidazol-1-Yl)ethanoyl]benzenesulfonamide | Ligand Info | |||||
| Structure Description | Crystal structure of human carbonic anhydrase isozyme XII with 4-(1H-benzimidazol-1-ylacetyl)benzenesulfonamide | PDB:5LL5 | ||||
| Method | X-ray diffraction | Resolution | 1.42 Å | Mutation | No | [8] |
| PDB Sequence |
KWTYFGPDGE
12 NSWSKKYPSC22 GGLLQSPIDL32 HSDILQYDAS42 LTPLEFQGYN52 LSANKQFLLT 62 NNGHSVKLNL72 PSDMHIQGLQ82 SRYSATQLHL92 HWGNPNDPHG102 SEHTVSGQHF 112 AAELHIVHYN122 SDLYPDASTA132 SNKSEGLAVL142 AVLIEMGSFN152 PSYDKIFSHL 162 QHVKYKGQEA172 FVPGFNIEEL182 LPERTAEYYR192 YRGSLTTPPC202 NPTVLWTVFR 212 NPVQISQEQL222 LALETALYCT232 HMDDPSPREM242 INNFRQVQKF252 DERLVYTSFS 262 Q
|
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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 .6YH or .6YH2 or .6YH3 or :36YH;style chemicals stick;color identity;select .A:89 or .A:91 or .A:93 or .A:104 or .A:117 or .A:119 or .A:130 or .A:133 or .A:141 or .A:196 or .A:197 or .A:198 or .A:199 or .A:200 or .A:201 or .A:203 or .A:208; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: Methyl 2-chloranyl-4-(2-phenylethylsulfanyl)-5-sulfamoyl-benzoate | Ligand Info | |||||
| Structure Description | Crystal structure of carbonic anhydrase XII with methyl 2-chloro-4-[(2-phenylethyl)sulfanyl]-5-sulfamoylbenzoate | PDB:7PUW | ||||
| Method | X-ray diffraction | Resolution | 1.42 Å | Mutation | No | [6] |
| PDB Sequence |
KWTYFGPDGE
12 NSWSKKYPSC22 GGLLQSPIDL32 HSDILQYDAS42 LTPLEFQGYN52 LSANKQFLLT 62 NNGHSVKLNL72 PSDMHIQGLQ82 SRYSATQLHL92 HWGNPNDPHG102 SEHTVSGQHF 112 AAELHIVHYN122 SDLYPDASTA132 SNKSEGLAVL142 AVLIEMGSFN152 PSYDKIFSHL 162 QHVKYKGQEA172 FVPGFNIEEL182 LPERTAEYYR192 YRGSLTTPPC202 NPTVLWTVFR 212 NPVQISQEQL222 LALETALYCT232 HMDDPSPREM242 INNFRQVQKF252 DERLVYTSFS 262 Q
|
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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 .84I or .84I2 or .84I3 or :384I;style chemicals stick;color identity;select .A:4 or .A:6 or .A:64 or .A:66 or .A:67 or .A:69 or .A:88 or .A:89 or .A:91 or .A:92 or .A:93 or .A:104 or .A:117 or .A:119 or .A:129 or .A:130 or .A:133 or .A:139 or .A:141 or .A:196 or .A:197 or .A:198 or .A:199 or .A:208 or .A:245; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TRP4
4.349
TYR6
2.918
ASN64
3.041
HIS66
3.190
SER67
3.736
LYS69
4.367
THR88
4.831
GLN89
3.172
HIS91
3.187
LEU92
4.951
HIS93
3.180
GLU104
3.784
HIS117
3.357
|
|||||
| Ligand Name: 2-Chloro-4-[(Pyrimidin-2-Ylsulfanyl)acetyl]benzenesulfonamide | Ligand Info | |||||
| Structure Description | Crystal structure of catalytic domain of human carbonic anhydrase isozyme XII with 2-Chloro-4-[(pyrimidin-2-ylsulfanyl)acetyl]benzenesulfonamide | PDB:4KP5 | ||||
| Method | X-ray diffraction | Resolution | 1.45 Å | Mutation | No | [9] |
| PDB Sequence |
KWTYFGPDGE
12 NSWSKKYPSC22 GGLLQSPIDL32 HSDILQYDAS42 LTPLEFQGYN52 LSANKQFLLT 62 NNGHSVKLNL72 PSDMHIQGLQ82 SRYSATQLHL92 HWGNPNDPHG102 SEHTVSGQHF 112 AAELHIVHYN122 SDLYPDASTA132 SNKSEGLAVL142 AVLIEMGSFN152 PSYDKIFSHL 162 QHVKYKGQEA172 FVPGFNIEEL182 LPERTAEYYR192 YRGSLTTPPC202 NPTVLWTVFR 212 NPVQISQEQL222 LALETALYCT232 HMDDPSPREM242 INNFRQVQKF252 DERLVYTSFS 262 Q
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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 .E1F or .E1F2 or .E1F3 or :3E1F;style chemicals stick;color identity;select .A:89 or .A:91 or .A:93 or .A:104 or .A:117 or .A:119 or .A:129 or .A:130 or .A:133 or .A:139 or .A:141 or .A:196 or .A:197 or .A:198 or .A:199 or .A:201 or .A:203 or .A:206 or .A:208; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-[(4,6-Dimethylpyrimidin-2-Yl)thio]-2,3,5,6-Tetrafluorobenzenesulfonamide | Ligand Info | |||||
| Structure Description | Crystal structure of human carbonic anhydrase isozyme XII with the inhibitor. | PDB:4HT2 | ||||
| Method | X-ray diffraction | Resolution | 1.45 Å | Mutation | No | [10] |
| PDB Sequence |
KWTYFGPDGE
12 NSWSKKYPSC22 GGLLQSPIDL32 HSDILQYDAS42 LTPLEFQGYN52 LSANKQFLLT 62 NNGHSVKLNL72 PSDMHIQGLQ82 SRYSATQLHL92 HWGNPNDPHG102 SEHTVSGQHF 112 AAELHIVHYN122 SDLYPDASTA132 SNKSEGLAVL142 AVLIEMGSFN152 PSYDKIFSHL 162 QHVKYKGQEA172 FVPGFNIEEL182 LPERTAEYYR192 YRGSLTTPPC202 NPTVLWTVFR 212 NPVQISQEQL222 LALETALYCT232 HMDDPSPREM242 INNFRQVQKF252 DERLVYTSFS 262 Q
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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 .V50 or .V502 or .V503 or :3V50;style chemicals stick;color identity;select .A:89 or .A:91 or .A:93 or .A:104 or .A:117 or .A:119 or .A:129 or .A:130 or .A:133 or .A:139 or .A:141 or .A:196 or .A:197 or .A:198 or .A:199 or .A:201 or .A:203 or .A:206 or .A:208; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-[2-(Benzimidazol-1-Yl)ethanoyl]-2-Chloranyl-Benzenesulfonamide | Ligand Info | |||||
| Structure Description | Crystal structure of human carbonic anhydrase isozyme XII with 4-(1H-benzimidazol-1-ylacetyl)-2-chlorobenzenesulfonamide | PDB:5LL9 | ||||
| Method | X-ray diffraction | Resolution | 1.45 Å | Mutation | No | [8] |
| PDB Sequence |
KWTYFGPDGE
12 NSWSKKYPSC22 GGLLQSPIDL32 HSDILQYDAS42 LTPLEFQGYN52 LSANKQFLLT 62 NNGHSVKLNL72 PSDMHIQGLQ82 SRYSATQLHL92 HWGNPNDPHG102 SEHTVSGQHF 112 AAELHIVHYN122 SDLYPDASTA132 SNKSEGLAVL142 AVLIEMGSFN152 PSYDKIFSHL 162 QHVKYKGQEA172 FVPGFNIEEL182 LPERTAEYYR192 YRGSLTTPPC202 NPTVLWTVFR 212 NPVQISQEQL222 LALETALYCT232 HMDDPSPREM242 INNFRQVQKF252 DERLVYTSFS 262 Q
|
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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 .6YQ or .6YQ2 or .6YQ3 or :36YQ;style chemicals stick;color identity;select .A:89 or .A:91 or .A:93 or .A:104 or .A:117 or .A:119 or .A:130 or .A:133 or .A:139 or .A:141 or .A:196 or .A:197 or .A:198 or .A:199 or .A:200 or .A:201 or .A:203 or .A:206 or .A:208; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 3-[(1s)-1,2,3,4-Tetrahydronapthalen-1-Ylamino)-2,5,6-Trifluoro-4-[(2-Hydroxyethyl)sulfonyl]benzenesulfonamide | Ligand Info | |||||
| Structure Description | Crystal structure of human carbonic anhydrase isozyme XII with 3-[(1S)-1,2,3,4-Tetrahydronapthalen-1-ylamino)-2,5,6-trifluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide | PDB:5LLP | ||||
| Method | X-ray diffraction | Resolution | 1.48 Å | Mutation | No | [4] |
| PDB Sequence |
KWTYFGPDGE
12 NSWSKKYPSC22 GGLLQSPIDL32 HSDILQYDAS42 LTPLEFQGYN52 LSANKQFLLT 62 NNGHSVKLNL72 PSDMHIQGLQ82 SRYSATQLHL92 HWGNPNDPHG102 SEHTVSGQHF 112 AAELHIVHYN122 SDLYPDASTA132 SNKSEGLAVL142 AVLIEMGSFN152 PSYDKIFSHL 162 QHVKYKGQEA172 FVPGFNIEEL182 LPERTAEYYR192 YRGSLTTPPC202 NPTVLWTVFR 212 NPVQISQEQL222 LALETALYCT232 HMDDPSPREM242 INNFRQVQKF252 DERLVYTSFS 262
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .6Z9 or .6Z92 or .6Z93 or :36Z9;style chemicals stick;color identity;select .A:4 or .A:6 or .A:64 or .A:66 or .A:67 or .A:69 or .A:88 or .A:89 or .A:91 or .A:93 or .A:104 or .A:117 or .A:119 or .A:129 or .A:130 or .A:133 or .A:139 or .A:141 or .A:196 or .A:197 or .A:198 or .A:199 or .A:200 or .A:201 or .A:208; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TRP4
4.316
TYR6
4.668
ASN64
2.375
HIS66
4.656
SER67
4.398
LYS69
3.469
THR88
4.141
GLN89
3.092
HIS91
3.183
HIS93
3.052
GLU104
3.588
HIS117
3.140
VAL119
3.704
|
|||||
| Ligand Name: 3,5-Di-tert-butylbenzenesulfonamide | Ligand Info | |||||
| Structure Description | Human Carbonic anhydrase XII bound by 3,5-Di-tert-butylbenzenesulfonamide | PDB:6T5P | ||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | No | [11] |
| PDB Sequence |
KWTYFGPDGE
12 NSWSKKYPSC22 GGLLQSPIDL32 HSDILQYDAS42 LTPLEFQGYN52 LSANKQFLLT 62 NNGHSVKLNL72 PSDMHIQGLQ82 SRYSATQLHL92 HWGNPNDPHG102 SEHTVSGQHF 112 AAELHIVHYN122 SDLYPDASTA132 SNKSEGLAVL142 AVLIEMGSFN152 PSYDKIFSHL 162 QHVKYKGQEA172 FVPGFNIEEL182 LPERTAEYYR192 YRGSLTTPPC202 NPTVLWTVFR 212 NPVQISQEQL222 LALETALYCT232 HMDDPSPREM242 INNFRQVQKF252 DERLVYTSFS 262 Q
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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 .VD8 or .VD82 or .VD83 or :3VD8;style chemicals stick;color identity;select .A:4 or .A:6 or .A:64 or .A:66 or .A:67 or .A:69 or .A:89 or .A:91 or .A:93 or .A:104 or .A:117 or .A:119 or .A:141 or .A:196 or .A:197 or .A:198 or .A:199 or .A:208; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: Methyl 4-chloranyl-2-cyclohexylsulfanyl-5-sulfamoyl-benzoate | Ligand Info | |||||
| Structure Description | Crystal structure of carbonic anhydrase XII with methyl 4-chloro-2-cyclohexylsulfanyl-5-sulfamoylbenzoate | PDB:7PUU | ||||
| Method | X-ray diffraction | Resolution | 1.51 Å | Mutation | No | [6] |
| PDB Sequence |
KWTYFGPDGE
12 NSWSKKYPSC22 GGLLQSPIDL32 HSDILQYDAS42 LTPLEFQGYN52 LSANKQFLLT 62 NNGHSVKLNL72 PSDMHIQGLQ82 SRYSATQLHL92 HWGNPNDPHG102 SEHTVSGQHF 112 AAELHIVHYN122 SDLYPDASTA132 SNKSEGLAVL142 AVLIEMGSFN152 PSYDKIFSHL 162 QHVKYKGQEA172 FVPGFNIEEL182 LPERTAEYYR192 YRGSLTTPPC202 NPTVLWTVFR 212 NPVQISQEQL222 LALETALYCT232 HMDDPSPREM242 INNFRQVQKF252 DERLVYTSFS 262 Q
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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 .84O or .84O2 or .84O3 or :384O;style chemicals stick;color identity;select .A:4 or .A:64 or .A:66 or .A:88 or .A:89 or .A:91 or .A:93 or .A:104 or .A:117 or .A:119 or .A:129 or .A:130 or .A:133 or .A:139 or .A:141 or .A:196 or .A:197 or .A:198 or .A:199 or .A:200 or .A:206 or .A:208; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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TRP4
4.108
ASN64
4.460
HIS66
4.024
THR88
4.306
GLN89
3.913
HIS91
3.276
HIS93
3.354
GLU104
3.891
HIS117
3.290
VAL119
3.808
ALA129
3.653
|
|||||
| Ligand Name: Methyl 4-[(4-chloranyl-2-cyclohexylsulfanyl-5-sulfamoyl-phenyl)carbonylamino]butanoate | Ligand Info | |||||
| Structure Description | Three dimensional structure of human carbonic anhydrase XII in complex with benzenesulfonamide | PDB:6QNL | ||||
| Method | X-ray diffraction | Resolution | 1.53 Å | Mutation | No | [5] |
| PDB Sequence |
KWTYFGPDGE
13 NSWSKKYPSC23 GGLLQSPIDL33 HSDILQYDAS43 LTPLEFQGYN52 LSANKQFLLT 60 NNGHSVKLNL70 PSDMHIQGLQ85 SRYSATQLHL95 HWGNPNDPHG104 SEHTVSGQHF 114 AAELHIVHYN124 SDLYPDASTA134 SNKSEGLAVL144 AVLIEMGSFN154 PSYDKIFSHL 164 QHVKYKGQEA174 FVPGFNIEEL184 LPERTAEYYR193 YRGSLTTPPC203 NPTVLWTVFR 213 NPVQISQEQL223 LALETALYCT233 HMDDPSPREM241 INNFRQVQKF251 DERLVYTSFS 261
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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 .J92 or .J922 or .J923 or :3J92;style chemicals stick;color identity;select .A:5 or .A:20 or .A:62 or .A:64 or .A:67 or .A:92 or .A:94 or .A:96 or .A:106 or .A:119 or .A:121 or .A:131 or .A:132 or .A:135 or .A:141 or .A:143 or .A:197 or .A:198 or .A:199 or .A:200 or .A:201 or .A:202 or .A:207 or .A:209; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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TRP5
3.151
TYR20
4.241
ASN62
4.447
HIS64
4.321
LYS67
4.652
GLN92
2.926
HIS94
3.239
HIS96
3.423
GLU106
4.076
HIS119
3.276
VAL121
3.882
ALA131
3.769
|
|||||
| Ligand Name: 2,3,6-Trifluoro-5-{[(1r,2s)-2-Hydroxy-1,2-Diphenylethyl]amino}-4-[(2-Hydroxyethyl)sulfonyl]benzenesulfonamide | Ligand Info | |||||
| Structure Description | Crystal structure of catalytic domain of human carbonic anhydrase isozyme XII with inhibitor | PDB:4QJ0 | ||||
| Method | X-ray diffraction | Resolution | 1.55 Å | Mutation | No | [12] |
| PDB Sequence |
KWTYFGPDGE
12 NSWSKKYPSC22 GGLLQSPIDL32 HSDILQYDAS42 LTPLEFQGYN52 LSANKQFLLT 62 NNGHSVKLNL72 PSDMHIQGLQ82 SRYSATQLHL92 HWGNPNDPHG102 SEHTVSGQHF 112 AAELHIVHYN122 SDLYPDASTA132 SNKSEGLAVL142 AVLIEMGSFN152 PSYDKIFSHL 162 QHVKYKGQEA172 FVPGFNIEEL182 LPERTAEYYR192 YRGSLTTPPC202 NPTVLWTVFR 212 NPVQISQEQL222 LALETALYCT232 HMDDPSPREM242 INNFRQVQKF252 DERLVYTSFS 262
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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 .WWX or .WWX2 or .WWX3 or :3WWX;style chemicals stick;color identity;select .A:4 or .A:6 or .A:64 or .A:66 or .A:67 or .A:69 or .A:88 or .A:89 or .A:91 or .A:93 or .A:104 or .A:117 or .A:119 or .A:129 or .A:130 or .A:133 or .A:139 or .A:141 or .A:196 or .A:197 or .A:198 or .A:199 or .A:200 or .A:201 or .A:206 or .A:208; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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TRP4
3.631
TYR6
4.314
ASN64
3.165
HIS66
4.204
SER67
3.238
LYS69
4.562
THR88
3.651
GLN89
2.938
HIS91
3.227
HIS93
3.403
GLU104
4.082
HIS117
3.394
VAL119
2.908
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|||||
| Ligand Name: 3-(Benzylamino)-2,5,6-Trifluoro-4-[(2-Hydroxyethyl)sulfonyl]benzenesulfonamide | Ligand Info | |||||
| Structure Description | Crystal structure of catalytic domain of human carbonic anhydrase isozyme XII with inhibitor | PDB:4QJW | ||||
| Method | X-ray diffraction | Resolution | 1.55 Å | Mutation | No | [12] |
| PDB Sequence |
KWTYFGPDGE
12 NSWSKKYPSC22 GGLLQSPIDL32 HSDILQYDAS42 LTPLEFQGYN52 LSANKQFLLT 62 NNGHSVKLNL72 PSDMHIQGLQ82 SRYSATQLHL92 HWGNPNDPHG102 SEHTVSGQHF 112 AAELHIVHYN122 SDLYPDASTA132 SNKSEGLAVL142 AVLIEMGSFN152 PSYDKIFSHL 162 QHVKYKGQEA172 FVPGFNIEEL182 LPERTAEYYR192 YRGSLTTPPC202 NPTVLWTVFR 212 NPVQISQEQL222 LALETALYCT232 HMDDPSPREM242 INNFRQVQKF252 DERLVYTSFS 262 Q
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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 .WWO or .WWO2 or .WWO3 or :3WWO;style chemicals stick;color identity;select .A:4 or .A:6 or .A:64 or .A:67 or .A:69 or .A:88 or .A:89 or .A:91 or .A:93 or .A:104 or .A:117 or .A:119 or .A:129 or .A:130 or .A:133 or .A:139 or .A:141 or .A:196 or .A:197 or .A:198 or .A:199 or .A:200 or .A:201 or .A:208; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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TRP4
3.781
TYR6
4.862
ASN64
3.215
SER67
4.933
LYS69
4.147
THR88
4.103
GLN89
3.273
HIS91
2.946
HIS93
3.158
GLU104
3.372
HIS117
3.093
VAL119
3.782
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| Ligand Name: 3-[(1s)-2,3-Dihydro-1h-Inden-1-Ylamino]-2,5,6-Trifluoro-4-[(2-Hydroxyethyl)sulfonyl]benzenesulfonamide | Ligand Info | |||||
| Structure Description | Crystal structure of human carbonic anhydrase isozyme XII with 3-[(1S)-2,3-Dihydro-1H-inden-1-ylamino]-2,5,6-trifluoro-4-[(2-hy-droxyethyl)sulfonyl]benzenesulfonamide | PDB:5LLO | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [4] |
| PDB Sequence |
KWTYFGPDGE
12 NSWSKKYPSC22 GGLLQSPIDL32 HSDILQYDAS42 LTPLEFQGYN52 LSANKQFLLT 62 NNGHSVKLNL72 PSDMHIQGLQ82 SRYSATQLHL92 HWGNPNDPHG102 SEHTVSGQHF 112 AAELHIVHYN122 SDLYPDASTA132 SNKSEGLAVL142 AVLIEMGSFN152 PSYDKIFSHL 162 QHVKYKGQEA172 FVPGFNIEEL182 LPERTAEYYR192 YRGSLTTPPC202 NPTVLWTVFR 212 NPVQISQEQL222 LALETALYCT232 HMDDPSPREM242 INNFRQVQKF252 DERLVYTSFS 262
|
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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 .5EF or .5EF2 or .5EF3 or :35EF;style chemicals stick;color identity;select .A:4 or .A:6 or .A:64 or .A:66 or .A:67 or .A:69 or .A:88 or .A:89 or .A:91 or .A:93 or .A:104 or .A:117 or .A:119 or .A:129 or .A:130 or .A:133 or .A:141 or .A:196 or .A:197 or .A:198 or .A:199 or .A:200 or .A:201 or .A:208; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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TRP4
4.129
TYR6
4.732
ASN64
2.877
HIS66
4.508
SER67
3.660
LYS69
4.176
THR88
4.212
GLN89
3.785
HIS91
3.155
HIS93
3.064
GLU104
3.644
HIS117
3.241
|
|||||
| Ligand Name: N-butyl-4-chloro-2-(cyclohexylamino)-5-sulfamoylbenzamide | Ligand Info | |||||
| Structure Description | Three dimensional structure of human carbonic anhydrase XII in complex with benzenesulfonamide | PDB:6QNG | ||||
| Method | X-ray diffraction | Resolution | 1.67 Å | Mutation | No | [13] |
| PDB Sequence |
KWTYFGPDGE
13 NSWSKKYPSC23 GGLLQSPIDL33 HSDILQYDAS43 LTPLEFQGYN52 LSANKQFLLT 60 NNGHSVKLNL70 PSDMHIQGLQ85 SRYSATQLHL95 HWGNPNDPHG104 SEHTVSGQHF 114 AAELHIVHYN124 SDLYPDASTA134 SNKSEGLAVL144 AVLIEMGSFN154 PSYDKIFSHL 164 QHVKYKGQEA174 FVPGFNIEEL184 LPERTAEYYR193 YRGSLTTPPC203 NPTVLWTVFR 213 NPVQISQEQL223 LALETALYCT233 HMDDPSPREM241 INNFRQVQKF251 DERLVYTSFS 261
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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 .J95 or .J952 or .J953 or :3J95;style chemicals stick;color identity;select .A:5 or .A:62 or .A:64 or .A:65 or .A:67 or .A:91 or .A:92 or .A:94 or .A:96 or .A:106 or .A:119 or .A:121 or .A:131 or .A:132 or .A:135 or .A:141 or .A:143 or .A:197 or .A:198 or .A:199 or .A:200 or .A:201 or .A:207 or .A:209; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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TRP5
4.186
ASN62
3.781
HIS64
3.763
SER65
3.765
LYS67
4.845
THR91
4.295
GLN92
3.035
HIS94
3.182
HIS96
3.426
GLU106
3.942
HIS119
3.248
VAL121
3.838
|
|||||
| Ligand Name: 3,5-Diphenylbenzenesulfonamide | Ligand Info | |||||
| Structure Description | Human Carbonic anhydrase XII bound by 3,5-diphenylbenzenesulfonamide | PDB:6T5Q | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [11] |
| PDB Sequence |
KWTYFGPDGE
12 NSWSKKYPSC22 GGLLQSPIDL32 HSDILQYDAS42 LTPLEFQGYN52 LSANKQFLLT 62 NNGHSVKLNL72 PSDMHIQGLQ82 SRYSATQLHL92 HWGNPNDPHG102 SEHTVSGQHF 112 AAELHIVHYN122 SDLYPDASTA132 SNKSEGLAVL142 AVLIEMGSFN152 PSYDKIFSHL 162 QHVKYKGQEA172 FVPGFNIEEL182 LPERTAEYYR192 YRGSLTTPPC202 NPTVLWTVFR 212 NPVQISQEQL222 LALETALYCT232 HMDDPSPREM242 INNFRQVQKF252 DERLVYTSFS 262
|
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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 .MKQ or .MKQ2 or .MKQ3 or :3MKQ;style chemicals stick;color identity;select .A:4 or .A:64 or .A:66 or .A:67 or .A:88 or .A:89 or .A:91 or .A:93 or .A:104 or .A:117 or .A:119 or .A:129 or .A:133 or .A:139 or .A:141 or .A:196 or .A:197 or .A:198 or .A:199 or .A:200 or .A:208; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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TRP4
3.779
ASN64
3.486
HIS66
3.613
SER67
4.211
THR88
4.018
GLN89
3.269
HIS91
3.315
HIS93
3.198
GLU104
3.800
HIS117
3.218
VAL119
3.611
|
|||||
| Ligand Name: 3-(Benzylamino)-2,5,6-Trifluoro-4-[(2-Phenylethyl)sulfonyl]benzenesulfonamide | Ligand Info | |||||
| Structure Description | Crystal structure of catalytic domain of human carbonic anhydrase isozyme XII with inhibitor | PDB:4QJO | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [12] |
| PDB Sequence |
KWTYFGPDGE
12 NSWSKKYPSC22 GGLLQSPIDL32 HSDILQYDAS42 LTPLEFQGYN52 LSANKQFLLT 62 NNGHSVKLNL72 PSDMHIQGLQ82 SRYSATQLHL92 HWGNPNDPHG102 SEHTVSGQHF 112 AAELHIVHYN122 SDLYPDASTA132 SNKSEGLAVL142 AVLIEMGSFN152 PSYDKIFSHL 162 QHVKYKGQEA172 FVPGFNIEEL182 LPERTAEYYR192 YRGSLTTPPC202 NPTVLWTVFR 212 NPVQISQEQL222 LALETALYCT232 HMDDPSPREM242 INNFRQVQKF252 DERLVYTSFS 262 Q
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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 .V1F or .V1F2 or .V1F3 or :3V1F;style chemicals stick;color identity;select .A:4 or .A:64 or .A:67 or .A:69 or .A:88 or .A:89 or .A:91 or .A:93 or .A:104 or .A:117 or .A:119 or .A:129 or .A:130 or .A:133 or .A:141 or .A:196 or .A:197 or .A:198 or .A:199 or .A:200 or .A:201 or .A:206 or .A:208; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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TRP4
4.434
ASN64
2.783
SER67
4.754
LYS69
4.129
THR88
3.960
GLN89
3.256
HIS91
2.995
HIS93
3.263
GLU104
3.569
HIS117
3.259
VAL119
3.830
ALA129
3.509
|
|||||
| Ligand Name: 3-[(Pyrimidin-2-Ylsulfanyl)acetyl]benzenesulfonamide | Ligand Info | |||||
| Structure Description | Crystal structure of catalytic domain of human carbonic anhydrase isozyme XII with 3-[(Pyrimidin-2-ylsulfanyl)acetyl]benzenesulfonamide | PDB:4KP8 | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [9] |
| PDB Sequence |
KWTYFGPDGE
12 NSWSKKYPSC22 GGLLQSPIDL32 HSDILQYDAS42 LTPLEFQGYN52 LSANKQFLLT 62 NNGHSVKLNL72 PSDMHIQGLQ82 SRYSATQLHL92 HWGNPNDPHG102 SEHTVSGQHF 112 AAELHIVHYN122 SDLYPDASTA132 SNKSEGLAVL142 AVLIEMGSFN152 PSYDKIFSHL 162 QHVKYKGQEA172 FVPGFNIEEL182 LPERTAEYYR192 YRGSLTTPPC202 NPTVLWTVFR 212 NPVQISQEQL222 LALETALYCT232 HMDDPSPREM242 INNFRQVQKF252 DERLVYTSFS 262 Q
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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 .E1G or .E1G2 or .E1G3 or :3E1G;style chemicals stick;color identity;select .A:88 or .A:89 or .A:91 or .A:93 or .A:104 or .A:117 or .A:119 or .A:129 or .A:133 or .A:139 or .A:141 or .A:196 or .A:197 or .A:198 or .A:199 or .A:200 or .A:201 or .A:203 or .A:208; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-butyl-4-chloro-2-(2-phenylethylsulfanyl)-5-sulfamoylbenzamide | Ligand Info | |||||
| Structure Description | Three dimensional structure of human carbonic anhydrase XII in complex with benzenesulfonamide | PDB:6QN0 | ||||
| Method | X-ray diffraction | Resolution | 1.89 Å | Mutation | No | [5] |
| PDB Sequence |
KWTYFGPDGE
13 NSWSKKYPSC23 GGLLQSPIDL33 HSDILQYDAS43 LTPLEFQGYN52 LSANKQFLLT 60 NNGHSVKLNL70 PSDMHIQGLQ85 SRYSATQLHL95 HWGNPNDPHG104 SEHTVSGQHF 114 AAELHIVHYN124 SDLYPDASTA134 SNKSEGLAVL144 AVLIEMGSFN154 PSYDKIFSHL 164 QHVKYKGQEA174 FVPGFNIEEL184 LPERTAEYYR193 YRGSLTTPPC203 NPTVLWTVFR 213 NPVQISQEQL223 LALETALYCT233 HMDDPSPREM241 INNFRQVQKF251 DERLVYTSFS 261
|
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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 .J8Q or .J8Q2 or .J8Q3 or :3J8Q;style chemicals stick;color identity;select .A:5 or .A:62 or .A:64 or .A:67 or .A:91 or .A:92 or .A:94 or .A:96 or .A:106 or .A:119 or .A:121 or .A:131 or .A:132 or .A:135 or .A:141 or .A:143 or .A:197 or .A:198 or .A:199 or .A:200 or .A:201 or .A:202 or .A:207 or .A:209; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TRP5
3.925
ASN62
4.300
HIS64
4.412
LYS67
4.982
THR91
4.941
GLN92
3.033
HIS94
3.292
HIS96
3.400
GLU106
3.994
HIS119
3.273
VAL121
3.739
ALA131
3.860
|
|||||
| Ligand Name: 3-(Cyclooctylamino)-2,5,6-Trifluoro-4-[(2-Hydroxyethyl)sulfonyl]benzenesulfonamide | Ligand Info | |||||
| Structure Description | Crystal structure of catalytic domain of human carbonic anhydrase isozyme XII with inhibitor | PDB:4Q0L | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [14] |
| PDB Sequence |
KWTYFGPDGE
12 NSWSKKYPSC22 GGLLQSPIDL32 HSDILQYDAS42 LTPLEFQGYN52 LSANKQFLLT 62 NNGHSVKLNL72 PSDMHIQGLQ82 SRYSATQLHL92 HWGNPNDPHG102 SEHTVSGQHF 112 AAELHIVHYN122 SDLYPDASTA132 SNKSEGLAVL142 AVLIEMGSFN152 PSYDKIFSHL 162 QHVKYKGQEA172 FVPGFNIEEL182 LPERTAEYYR192 YRGSLTTPPC202 NPTVLWTVFR 212 NPVQISQEQL222 LALETALYCT232 HMDDPSPREM242 INNFRQVQKF252 DERLVYTSFS 262 Q
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .V14 or .V142 or .V143 or :3V14;style chemicals stick;color identity;select .A:4 or .A:64 or .A:67 or .A:69 or .A:88 or .A:89 or .A:91 or .A:93 or .A:104 or .A:117 or .A:119 or .A:129 or .A:130 or .A:133 or .A:139 or .A:141 or .A:196 or .A:197 or .A:198 or .A:199 or .A:200 or .A:208; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TRP4
4.858
ASN64
2.895
SER67
4.799
LYS69
2.939
THR88
4.566
GLN89
3.169
HIS91
3.132
HIS93
3.247
GLU104
3.749
HIS117
2.875
VAL119
3.518
|
|||||
| Ligand Name: 4-chloranyl-~{N}-(2-hydroxyethyl)-2-(phenylsulfonyl)-5-sulfamoyl-benzamide | Ligand Info | |||||
| Structure Description | Crystal structure of human carbonic anhydrase isozyme XII with 2-(benzenesulfonyl)-4-chloro-N-(2-hydroxyethyl)-5-sulfamoyl-benzamide | PDB:6R71 | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [5] |
| PDB Sequence |
KWTYFGPDGE
12 NSWSKKYPSC22 GGLLQSPIDL32 HSDILQYDAS42 LTPLEFQGYN52 LSANKQFLLT 62 NNGHSVKLNL72 PSDMHIQGLQ82 SRYSATQLHL92 HWGNPNDPHG102 SEHTVSGQHF 112 AAELHIVHYN122 SDLYPDASTA132 SNKSEGLAVL142 AVLIEMGSFN152 PSYDKIFSHL 162 QHVKYKGQEA172 FVPGFNIEEL182 LPERTAEYYR192 YRGSLTTPPC202 NPTVLWTVFR 212 NPVQISQEQL222 LALETALYCT232 HMDDPSPREM242 INNFRQVQKF252 DERLVYTSFS 262 Q
|
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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 .JTW or .JTW2 or .JTW3 or :3JTW;style chemicals stick;color identity;select .A:4 or .A:6 or .A:64 or .A:66 or .A:67 or .A:88 or .A:89 or .A:91 or .A:93 or .A:104 or .A:117 or .A:119 or .A:129 or .A:130 or .A:133 or .A:139 or .A:141 or .A:196 or .A:197 or .A:198 or .A:199 or .A:200 or .A:201 or .A:203 or .A:206 or .A:208; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TRP4
3.922
TYR6
4.816
ASN64
4.115
HIS66
3.365
SER67
3.761
THR88
4.847
GLN89
2.914
HIS91
3.321
HIS93
3.288
GLU104
4.015
HIS117
3.333
VAL119
3.864
ALA129
3.911
|
|||||
| Ligand Name: Methyl 2-chloranyl-4-cyclohexylsulfanyl-5-sulfamoyl-benzoate | Ligand Info | |||||
| Structure Description | Three dimensional structure of human carbonic anhydrase XII in complex with sulfonamide | PDB:7PP9 | ||||
| Method | X-ray diffraction | Resolution | 2.34 Å | Mutation | No | [15] |
| PDB Sequence |
KWTYFGPDGE
13 NSWSKKYPSC23 GGLLQSPIDL33 HSDILQYDAS43 LTPLEFQGYN52 LSANKQFLLT 60 NNGHSVKLNL70 PSDMHIQGLQ85 SRYSATQLHL95 HWGNPNDPHG104 SEHTVSGQHF 114 AAELHIVHYN124 SDLYPDASTA134 SNKSEGLAVL144 AVLIEMGSFN154 PSYDKIFSHL 164 QHVKYKGQEA174 FVPGFNIEEL184 LPERTAEYYR193 YRGSLTTPPC203 NPTVLWTVFR 213 NPVQISQEQL223 LALETALYCT233 HMDDPSPREM241 INNFRQVQKF251 DERLVYTSFS 261
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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 .7VZ or .7VZ2 or .7VZ3 or :37VZ;style chemicals stick;color identity;select .A:5 or .A:7 or .A:62 or .A:64 or .A:65 or .A:91 or .A:92 or .A:94 or .A:95 or .A:96 or .A:106 or .A:119 or .A:121 or .A:131 or .A:132 or .A:135 or .A:141 or .A:143 or .A:198 or .A:199 or .A:200 or .A:209 or .A:244; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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TRP5
4.619
TYR7
3.259
ASN62
3.404
HIS64
3.278
SER65
3.382
THR91
4.788
GLN92
4.092
HIS94
3.078
LEU95
4.102
HIS96
3.426
GLU106
3.874
HIS119
3.394
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Crystal structure of the dimeric extracellular domain of human carbonic anhydrase XII, a bitopic membrane protein overexpressed in certain cancer tumor cells. Proc Natl Acad Sci U S A. 2001 Aug 14;98(17):9545-50. | ||||
| REF 2 | Crystal structure of human carbonic anhydrase | ||||
| REF 3 | Design of two-tail compounds with rotationally fixed benzenesulfonamide ring as inhibitors of carbonic anhydrases. Eur J Med Chem. 2018 Aug 5;156:61-78. | ||||
| REF 4 | Crystal structure correlations with the intrinsic thermodynamics of human carbonic anhydrase inhibitor binding. PeerJ. 2018 Feb 26;6:e4412. | ||||
| REF 5 | Halogenated and di-substituted benzenesulfonamides as selective inhibitors of carbonic anhydrase isoforms. Eur J Med Chem. 2020 Jan 1;185:111825. | ||||
| REF 6 | Methyl 2-Halo-4-Substituted-5-Sulfamoyl-Benzoates as High Affinity and Selective Inhibitors of Carbonic Anhydrase IX. Int J Mol Sci. 2021 Dec 23;23(1):130. | ||||
| REF 7 | Intrinsic thermodynamics of 4-substituted-2,3,5,6-tetrafluorobenzenesulfonamide binding to carbonic anhydrases by isothermal titration calorimetry. Biophys Chem. 2015 Oct;205:51-65. | ||||
| REF 8 | Combinatorial Design of Isoform-Selective N-Alkylated Benzimidazole-Based Inhibitors of Carbonic Anhydrases. doi:10.1002/slct.201700531. | ||||
| REF 9 | Benzenesulfonamides with pyrimidine moiety as inhibitors of human carbonic anhydrases I, II, VI, VII, XII, and XIII. Bioorg Med Chem. 2013 Nov 15;21(22):6937-47. | ||||
| REF 10 | 4-Substituted-2,3,5,6-tetrafluorobenzenesulfonamides as inhibitors of carbonic anhydrases I, II, VII, XII, and XIII. Bioorg Med Chem. 2013 Apr 1;21(7):2093-106. | ||||
| REF 11 | Isoform-Selective Enzyme Inhibitors by Exploring Pocket Size According to the Lock-and-Key Principle. Biophys J. 2020 Oct 20;119(8):1513-1524. | ||||
| REF 12 | Functionalization of fluorinated benzenesulfonamides and their inhibitory properties toward carbonic anhydrases. ChemMedChem. 2015 Apr;10(4):662-87. | ||||
| REF 13 | Three dimensional structure of human carbonic anhydrase XII in complex with benzenesulfonamide | ||||
| REF 14 | Discovery and characterization of novel selective inhibitors of carbonic anhydrase IX. J Med Chem. 2014 Nov 26;57(22):9435-46. | ||||
| REF 15 | Three dimensional structure of human carbonic anhydrase XII in complex with sulfonamide | ||||
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