Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T20401 | Target Info | |||
| Target Name | Carbonic anhydrase II (CA-II) | ||||
| Synonyms | Carbonic anhydrase C; Carbonic anhydrase 2; Carbonate dehydratase II; CAC | ||||
| Target Type | Successful Target | ||||
| Gene Name | CA2 | ||||
| Biochemical Class | Alpha-carbonic anhydrase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | Benzothiazole-2-sulfonic acid amide | Ligand Info | |||
| Canonical SMILES | C1=CC=C2C(=C1)N=C(S2)S(=O)(=O)N | ||||
| InChI | 1S/C7H6N2O2S2/c8-13(10,11)7-9-5-3-1-2-4-6(5)12-7/h1-4H,(H2,8,10,11) | ||||
| InChIKey | SDYMYAFSQACTQP-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 67944 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 5JEH Human carbonic anhydrase II (L198A) complexed with benzo[d]thiazole-2-sulfonamide | ||||||
| Method | X-ray diffraction | Resolution | 1.13 Å | Mutation | Yes | [1] |
| PDB Sequence |
AHHWGYGKHN
11 GPEHWHKDFP21 IAKGERQSPV31 DIDTHTAKYD41 PSLKPLSVSY51 DQATSLRILN 61 NGHAFNVEFD71 DSQDKAVLKG81 GPLDGTYRLI91 QFHFHWGSLD101 GQGSEHTVDK 111 KKYAAELHLV121 HWNTKYGDFG131 KAVQQPDGLA141 VLGIFLKVGS151 AKPGLQKVVD 161 VLDSIKTKGK171 SADFTNFDPR181 GLLPESLDYW191 TYPGSATTPP201 LLECVTWIVL 211 KEPISVSSEQ221 VLKFRKLNFN231 GEGEPEELMV241 DNWRPAQPLK251 NRQIKASFK |
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|
|
||||||
| PDB ID: 5JEG Human carbonic anhydrase II (V121I) complexed with benzo[d]thiazole-2-sulfonamide | ||||||
| Method | X-ray diffraction | Resolution | 1.19 Å | Mutation | Yes | [1] |
| PDB Sequence |
AHHWGYGKHN
11 GPEHWHKDFP21 IAKGERQSPV31 DIDTHTAKYD41 PSLKPLSVSY51 DQATSLRILN 61 NGHAFNVEFD71 DSQDKAVLKG81 GPLDGTYRLI91 QFHFHWGSLD101 GQGSEHTVDK 111 KKYAAELHLI121 HWNTKYGDFG131 KAVQQPDGLA141 VLGIFLKVGS151 AKPGLQKVVD 161 VLDSIKTKGK171 SADFTNFDPR181 GLLPESLDYW191 TYPGSLTTPP201 LLECVTWIVL 211 KEPISVSSEQ221 VLKFRKLNFN231 GEGEPEELMV241 DNWRPAQPLK251 NRQIKASFK |
|||||
|
|
HIS4
2.569
TRP5
2.611
GLY6
4.282
HIS10
3.668
ASN11
2.811
GLY12
4.374
HIS15
2.777
TRP16
2.156
HIS17
4.843
LYS18
3.163
ASP19
2.799
PHE20
3.017
GLN92
3.628
HIS94
2.639
HIS96
3.307
|
|||||
| PDB ID: 5JG5 Human carbonic anhydrase II (V121T/F131Y) complexed with benzo[d]thiazole-2-sulfonamide | ||||||
| Method | X-ray diffraction | Resolution | 1.19 Å | Mutation | Yes | [1] |
| PDB Sequence |
AHHWGYGKHN
11 GPEHWHKDFP21 IAKGERQSPV31 DIDTHTAKYD41 PSLKPLSVSY51 DQATSLRILN 61 NGHAFNVEFD71 DSQDKAVLKG81 GPLDGTYRLI91 QFHFHWGSLD101 GQGSEHTVDK 111 KKYAAELHLT121 HWNTKYGDYG131 KAVQQPDGLA141 VLGIFLKVGS151 AKPGLQKVVD 161 VLDSIKTKGK171 SADFTNFDPR181 GLLPESLDYW191 TYPGSLTTPP201 LLECVTWIVL 211 KEPISVSSEQ221 VLKFRKLNFN231 GEGEPEELMV241 DNWRPAQPLK251 NRQIKASFK |
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|
|
HIS3
4.456
HIS4
2.983
TRP5
2.194
GLY6
4.463
HIS10
2.700
ASN11
3.118
GLY12
4.475
HIS15
2.879
TRP16
2.310
HIS17
4.999
LYS18
3.109
ASP19
2.124
PHE20
2.176
GLN92
2.935
HIS94
2.511
HIS96
2.705
|
|||||
| PDB ID: 5JG3 Human carbonic anhydrase II (121T/N67Q) complexed with benzo[d]thiazole-2-sulfonamide | ||||||
| Method | X-ray diffraction | Resolution | 1.21 Å | Mutation | Yes | [1] |
| PDB Sequence |
AHHWGYGKHN
11 GPEHWHKDFP21 IAKGERQSPV31 DIDTHTAKYD41 PSLKPLSVSY51 DQATSLRILN 61 NGHAFQVEFD71 DSQDKAVLKG81 GPLDGTYRLI91 QFHFHWGSLD101 GQGSEHTVDK 111 KKYAAELHLT121 HWNTKYGDFG131 KAVQQPDGLA141 VLGIFLKVGS151 AKPGLQKVVD 161 VLDSIKTKGK171 SADFTNFDPR181 GLLPESLDYW191 TYPGSLTTPP201 LLECVTWIVL 211 KEPISVSSEQ221 VLKFRKLNFN231 GEGEPEELMV241 DNWRPAQPLK251 NRQIKASFK |
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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 .EVF or .EVF2 or .EVF3 or :3EVF;style chemicals stick;color identity;select .B:4 or .B:5 or .B:6 or .B:10 or .B:11 or .B:12 or .B:15 or .B:16 or .B:17 or .B:18 or .B:19 or .B:20 or .B:92 or .B:94 or .B:96 or .B:106 or .B:119 or .B:121 or .B:130 or .B:134 or .B:140 or .B:142 or .B:196 or .B:197 or .B:198 or .B:199 or .B:200 or .B:201 or .B:202 or .B:206 or .B:208; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS4
2.968
TRP5
2.425
GLY6
3.477
HIS10
2.685
ASN11
2.872
GLY12
3.656
HIS15
2.362
TRP16
1.903
HIS17
4.873
LYS18
3.176
ASP19
2.828
PHE20
2.826
GLN92
2.965
HIS94
2.579
HIS96
2.963
GLU106
3.322
|
|||||
| PDB ID: 5JEP Human carbonic anhydrase II (T199S) complexed with benzo[d]thiazole-2-sulfonamide | ||||||
| Method | X-ray diffraction | Resolution | 1.19 Å | Mutation | Yes | [1] |
| PDB Sequence |
HHWGYGKHNG
12 PEHWHKDFPI22 AKGERQSPVD32 IDTHTAKYDP42 SLKPLSVSYD52 QATSLRILNN 62 GHAFNVEFDD72 SQDKAVLKGG82 PLDGTYRLIQ92 FHFHWGSLDG102 QGSEHTVDKK 112 KYAAELHLVH122 WNTKYGDFGK132 AVQQPDGLAV142 LGIFLKVGSA152 KPGLQKVVDV 162 LDSIKTKGKS172 ADFTNFDPRG182 LLPESLDYWT192 YPGSLSTPPL202 LECVTWIVLK 212 EPISVSSEQV222 LKFRKLNFNG232 EGEPEELMVD242 NWRPAQPLKN252 RQIKASFK |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .EVF or .EVF2 or .EVF3 or :3EVF;style chemicals stick;color identity;select .B:4 or .B:5 or .B:6 or .B:10 or .B:11 or .B:12 or .B:15 or .B:16 or .B:17 or .B:18 or .B:19 or .B:20 or .B:92 or .B:94 or .B:96 or .B:106 or .B:119 or .B:121 or .B:130 or .B:134 or .B:140 or .B:142 or .B:196 or .B:197 or .B:198 or .B:199 or .B:200 or .B:201 or .B:202 or .B:206 or .B:208; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS4
2.141
TRP5
2.516
GLY6
3.645
HIS10
2.701
ASN11
2.998
GLY12
3.713
HIS15
2.362
TRP16
1.840
HIS17
4.904
LYS18
3.049
ASP19
2.812
PHE20
3.039
GLN92
2.997
HIS94
2.604
HIS96
2.915
GLU106
3.413
|
|||||
| PDB ID: 5JES Human carbonic anhydrase II (V121T) complexed with benzo[d]thiazole-2-sulfonamide | ||||||
| Method | X-ray diffraction | Resolution | 1.21 Å | Mutation | Yes | [1] |
| PDB Sequence |
HHWGYGKHNG
12 PEHWHKDFPI22 AKGERQSPVD32 IDTHTAKYDP42 SLKPLSVSYD52 QATSLRILNN 62 GHAFNVEFDD72 SQDKAVLKGG82 PLDGTYRLIQ92 FHFHWGSLDG102 QGSEHTVDKK 112 KYAAELHLTH122 WNTKYGDFGK133 AVQQPDGLAV143 LGIFLKVGSA153 KPGLQKVVDV 163 LDSIKTKGKS173 ADFTNFDPRG183 LLPESLDYWT193 YPGSLTTPPL203 LECVTWIVLK 213 EPISVSSEQV223 LKFRKLNFNG233 EGEPEELMVD243 NWRPAQPLKN253 RQIKASFK |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .EVF or .EVF2 or .EVF3 or :3EVF;style chemicals stick;color identity;select .B:4 or .B:5 or .B:6 or .B:10 or .B:11 or .B:12 or .B:15 or .B:16 or .B:17 or .B:18 or .B:19 or .B:20 or .B:92 or .B:94 or .B:96 or .B:106 or .B:119 or .B:121 or .B:131 or .B:135 or .B:141 or .B:143 or .B:197 or .B:198 or .B:199 or .B:200 or .B:201 or .B:202 or .B:203 or .B:207 or .B:209; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS4
0.248
TRP5
2.495
GLY6
4.282
HIS10
2.514
ASN11
2.824
GLY12
3.884
HIS15
2.147
TRP16
1.541
HIS17
4.989
LYS18
3.108
ASP19
2.934
PHE20
3.032
GLN92
4.512
HIS94
2.639
HIS96
3.303
GLU106
4.151
|
|||||
| PDB ID: 5JDV Human carbonic anhydrase II (F131W) complexed with benzo[d]thiazole-2-sulfonamide | ||||||
| Method | X-ray diffraction | Resolution | 1.34 Å | Mutation | Yes | [1] |
| PDB Sequence |
HHWGYGKHNG
12 PEHWHKDFPI22 AKGERQSPVD32 IDTHTAKYDP42 SLKPLSVSYD52 QATSLRILNN 62 GHAFNVEFDD72 SQDKAVLKGG82 PLDGTYRLIQ92 FHFHWGSLDG102 QGSEHTVDKK 112 KYAAELHLVH122 WNTKYGDWGK132 AVQQPDGLAV142 LGIFLKVGSA152 KPGLQKVVDV 162 LDSIKTKGKS172 ADFTNFDPRG182 LLPESLDYWT192 YPGSLTTPPL202 LECVTWIVLK 212 EPISVSSEQV222 LKFRKLNFNG232 EGEPEELMVD242 NWRPAQPLKN252 RQIKASFK |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .EVF or .EVF2 or .EVF3 or :3EVF;style chemicals stick;color identity;select .B:92 or .B:94 or .B:96 or .B:106 or .B:119 or .B:121 or .B:130 or .B:142 or .B:196 or .B:197 or .B:198 or .B:199 or .B:200 or .B:201 or .B:202 or .B:206 or .B:208; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| PDB ID: 3S73 The origin of the hydrophobic effect in the molecular recognition of arylsulfonamides by carbonic anhydrase | ||||||
| Method | X-ray diffraction | Resolution | 1.75 Å | Mutation | No | [2] |
| PDB Sequence |
HWGYGKHNGP
13 EHWHKDFPIA23 KGERQSPVDI33 DTHTAKYDPS43 LKPLSVSYDQ53 ATSLRILNNG 63 HAFNVEFDDS73 QDKAVLKGGP83 LDGTYRLIQF93 HFHWGSLDGQ103 GSEHTVDKKK 113 YAAELHLVHW123 NTKYGDFGKA134 VQQPDGLAVL144 GIFLKVGSAK154 PGLQKVVDVL 164 DSIKTKGKSA174 DFTNFDPRGL184 LPESLDYWTY194 PGSLTTPPLL204 ECVTWIVLKE 214 PISVSSEQVL224 KFRKLNFNGE234 GEPEELMVDN244 WRPAQPLKNR254 QIKASFK |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .EVF or .EVF2 or .EVF3 or :3EVF;style chemicals stick;color identity;select .B:4 or .B:5 or .B:10 or .B:11 or .B:12 or .B:15 or .B:16 or .B:17 or .B:18 or .B:19 or .B:20 or .B:92 or .B:94 or .B:96 or .B:106 or .B:119 or .B:121 or .B:131 or .B:143 or .B:197 or .B:198 or .B:199 or .B:200 or .B:201 or .B:202 or .B:209; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS4
3.825
TRP5
3.643
HIS10
3.283
ASN11
3.624
GLY12
4.550
HIS15
2.887
TRP16
3.268
HIS17
4.909
LYS18
4.180
ASP19
2.900
PHE20
3.963
GLN92
3.880
HIS94
3.289
|
|||||
| PDB ID: 5JGS Human carbonic anhydrase II (F131Y/L198A) complexed with benzo[d]thiazole-2-sulfonamide | ||||||
| Method | X-ray diffraction | Resolution | 1.11 Å | Mutation | Yes | [1] |
| PDB Sequence |
HWGYGKHNGP
13 EHWHKDFPIA23 KGERQSPVDI33 DTHTAKYDPS43 LKPLSVSYDQ53 ATSLRILNNG 63 HAFNVEFDDS73 QDKAVLKGGP83 LDGTYRLIQF93 HFHWGSLDGQ103 GSEHTVDKKK 113 YAAELHLVHW123 NTKYGDYGKA133 VQQPDGLAVL143 GIFLKVGSAK153 PGLQKVVDVL 163 DSIKTKGKSA173 DFTNFDPRGL183 LPESLDYWTY193 PGSATTPPLL203 ECVTWIVLKE 213 PISVSSEQVL223 KFRKLNFNGE233 GEPEELMVDN243 WRPAQPLKNR253 QIKASFK |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .EVF or .EVF2 or .EVF3 or :3EVF;style chemicals stick;color identity;select .B:4 or .B:5 or .B:6 or .B:10 or .B:11 or .B:12 or .B:15 or .B:16 or .B:17 or .B:18 or .B:19 or .B:20 or .B:92 or .B:94 or .B:96 or .B:106 or .B:119 or .B:121 or .B:130 or .B:134 or .B:140 or .B:142 or .B:196 or .B:197 or .B:198 or .B:199 or .B:200 or .B:201 or .B:202 or .B:203 or .B:206 or .B:208; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS4
3.286
TRP5
2.508
GLY6
3.769
HIS10
2.721
ASN11
2.758
GLY12
3.758
HIS15
2.755
TRP16
1.645
HIS17
4.778
LYS18
3.098
ASP19
2.846
PHE20
2.840
GLN92
4.313
HIS94
2.544
HIS96
2.829
GLU106
3.632
|
|||||
| PDB ID: 5JE7 Human carbonic anhydrase II (F131Y) complexed with benzo[d]thiazole-2-sulfonamide | ||||||
| Method | X-ray diffraction | Resolution | 1.15 Å | Mutation | Yes | [1] |
| PDB Sequence |
HWGYGKHNGP
13 EHWHKDFPIA23 KGERQSPVDI33 DTHTAKYDPS43 LKPLSVSYDQ53 ATSLRILNNG 63 HAFNVEFDDS73 QDKAVLKGGP83 LDGTYRLIQF93 HFHWGSLDGQ103 GSEHTVDKKK 113 YAAELHLVHW123 NTKYGDYGKA133 VQQPDGLAVL143 GIFLKVGSAK153 PGLQKVVDVL 163 DSIKTKGKSA173 DFTNFDPRGL183 LPESLDYWTY193 PGSLTTPPLL203 ECVTWIVLKE 213 PISVSSEQVL223 KFRKLNFNGE233 GEPEELMVDN243 WRPAQPLKNR253 QIKASFK |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .EVF or .EVF2 or .EVF3 or :3EVF;style chemicals stick;color identity;select .B:4 or .B:5 or .B:6 or .B:10 or .B:11 or .B:12 or .B:15 or .B:16 or .B:17 or .B:18 or .B:19 or .B:20 or .B:92 or .B:94 or .B:96 or .B:106 or .B:119 or .B:121 or .B:130 or .B:140 or .B:142 or .B:196 or .B:197 or .B:198 or .B:199 or .B:200 or .B:201 or .B:202 or .B:206 or .B:208; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS4
3.502
TRP5
2.532
GLY6
4.504
HIS10
2.664
ASN11
3.101
GLY12
4.535
HIS15
2.101
TRP16
2.317
HIS17
4.434
LYS18
2.403
ASP19
2.027
PHE20
2.906
GLN92
2.991
HIS94
2.527
HIS96
2.727
|
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Water-Restructuring Mutations Can Reverse the Thermodynamic Signature of Ligand Binding to Human Carbonic Anhydrase. Angew Chem Int Ed Engl. 2017 Mar 27;56(14):3833-3837. | ||||
| REF 2 | Mechanism of the hydrophobic effect in the biomolecular recognition of arylsulfonamides by carbonic anhydrase. Proc Natl Acad Sci U S A. 2011 Nov 1;108(44):17889-94. | ||||
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