Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T13201 | Target Info | |||
| Target Name | Carbonic anhydrase I (CA-I) | ||||
| Synonyms | Carbonic anhydrase B; Carbonic anhydrase 1; Carbonate dehydratase I; CAB | ||||
| Target Type | Successful Target | ||||
| Gene Name | CA1 | ||||
| Biochemical Class | Alpha-carbonic anhydrase | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Famotidine | Ligand Info | |||||
| Structure Description | Crystal structure of human carbonic anhydrase I in complex with the inhibitor famotidine | PDB:6G3V | ||||
| Method | X-ray diffraction | Resolution | 1.69 Å | Mutation | No | [1] |
| PDB Sequence |
WGYDDKNGPE
14 QWSKLYPIAN24 GNNQSPVDIK34 TSETKHDTSL44 KPISVSYNPA54 TAKEIINVGH 64 SFHVNFEDND74 NRSVLKGGPF84 SDSYRLFQFH94 FHWGSTNEHG104 SEHTVDGVKY 114 SAELHVAHWN124 SAKYSSLAEA134 ASKADGLAVI144 GVLMKVGEAN154 PKLQKVLDAL 164 QAIKTKGKRA174 PFTNFDPSTL184 LPSSLDFWTY194 PGSLTHPPLY204 ESVTWIICKE 214 SISVSSEQLA224 QFRSLLSNVE234 GDNAVPMQHN244 NRPTQPLKGR254 TVRASF |
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| Ligand Name: Topiramate | Ligand Info | |||||
| Structure Description | Human Carbonic Anhydrase I in complex with topiramate | PDB:3LXE | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [2] |
| PDB Sequence |
WGYDDKNGPE
14 QWSKLYPIAN24 GNNQSPVDIK34 TSETKHDTSL44 KPISVSYNPA54 TAKEIINVGH 64 SFHVNFEDND74 NRSVLKGGPF84 SDSYRLFQFH94 FHWGSTNEHG104 SEHTVDGVKY 114 SAELHVAHWN124 SAKYSSLAEA134 ASKADGLAVI144 GVLMKVGEAN154 PKLQKVLDAL 164 QAIKTKGKRA174 PFTNFDPSTL184 LPSSLDFWTY194 PGSLTHPPLY204 ESVTWIICKE 214 SISVSSEQLA224 QFRSLLSNVE234 GDNAVPMQHN244 NRPTQPLKGR254 TVRASF |
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| Ligand Name: Acetazolamide | Ligand Info | |||||
| Structure Description | DRUG-PROTEIN INTERACTIONS: STRUCTURE OF SULFONAMIDE DRUG COMPLEXED WITH HUMAN CARBONIC ANHYDRASE I | PDB:1AZM | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [3] |
| PDB Sequence |
PDWGYDDKNG
12 PEQWSKLYPI22 ANGNNQSPVD32 IKTSETKHDT42 SLKPISVSYN52 PATAKEIINV 62 GHSFHVNFED72 NDNRSVLKGG82 PFSDSYRLFQ92 FHFHWGSTNE102 HGSEHTVDGV 112 KYSAELHVAH122 WNSAKYSSLA132 EAASKADGLA142 VIGVLMKVGE152 ANPKLQKVLD 162 ALQAIKTKGK172 RAPFTNFDPS182 TLLPSSLDFW192 TYPGSLTHPP202 LYESVTWIIC 212 KESISVSSEQ222 LAQFRSLLSN232 VEGDNAVPMQ242 HNNRPTQPLK252 GRTVRASF |
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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 .AZM or .AZM2 or .AZM3 or :3AZM;style chemicals stick;color identity;select .A:91 or .A:94 or .A:96 or .A:106 or .A:119 or .A:121 or .A:131 or .A:141 or .A:143 or .A:197 or .A:198 or .A:199 or .A:200 or .A:201 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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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Methazolamide | Ligand Info | |||||
| Structure Description | DRUG-PROTEIN INTERACTIONS: STRUCTURE OF SULFONAMIDE DRUG COMPLEXED WITH HUMAN CARBONIC ANHYDRASE I | PDB:1BZM | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [3] |
| PDB Sequence |
ASPDWGYDDK
10 NGPEQWSKLY20 PIANGNNQSP30 VDIKTSETKH40 DTSLKPISVS50 YNPATAKEII 60 NVGHSFHVNF70 EDNDNRSVLK80 GGPFSDSYRL90 FQFHFHWGST100 NEHGSEHTVD 110 GVKYSAELHV120 AHWNSAKYSS130 LAEAASKADG140 LAVIGVLMKV150 GEANPKLQKV 160 LDALQAIKTK170 GKRAPFTNFD180 PSTLLPSSLD190 FWTYPGSLTH200 PPLYESVTWI 210 ICKESISVSS220 EQLAQFRSLL230 SNVEGDNAVP240 MQHNNRPTQP250 LKGRTVRASF 260
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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 .MZM or .MZM2 or .MZM3 or :3MZM;style chemicals stick;color identity;select .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: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:209; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: CG-100649 | Ligand Info | |||||
| Structure Description | Crystal structure of human Carbonic anhydrase I in complex with polmacoxib | PDB:5GMM | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [4] |
| PDB Sequence |
DWGYDDKNGP
13 EQWSKLYPIA23 NGNNQSPVDI33 KTSETKHDTS43 LKPISVSYNP53 ATAKEIINVG 63 HSFHVNFEDN73 DNRSVLKGGP83 FSDSYRLFQF93 HFHWGSTNEH103 GSEHTVDGVK 113 YSAELHVAHW123 NSAKYSSLAE133 AASKADGLAV143 IGVLMKVGEA153 NPKLQKVLDA 163 LQAIKTKGKR173 APFTNFDPST183 LLPSSLDFWT193 YPGSLTHPPL203 YESVTWIICK 213 ESISVSSEQL223 AQFRSLLSNV233 EGDNAVPMQH243 NNRPTQPLKG253 RTVRASF |
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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 .949 or .9492 or .9493 or :3949;style chemicals stick;color identity;select .A:5 or .A:60 or .A:61 or .A:62 or .A:63 or .A:64 or .A:67 or .A:69 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:133 or .A:135 or .A:136 or .A:141 or .A:143 or .A:170 or .A:171 or .A:197 or .A:198 or .A:199 or .A:200 or .A:201 or .A:202 or .A:204 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
4.569
ILE60
3.664
ASN61
3.524
VAL62
3.447
GLY63
4.490
HIS64
3.383
HIS67
3.091
ASN69
3.195
PHE91
3.543
GLN92
2.927
HIS94
3.246
HIS96
3.117
GLU106
4.244
HIS119
3.349
ALA121
4.594
LEU131
3.681
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| Ligand Name: N-{2-[4-(AMINOSULFONYL)PHENYL]ETHYL}ACETAMIDE | Ligand Info | |||||
| Structure Description | Structure of inhibitor binding to Carbonic Anhydrase I | PDB:2NMX | ||||
| Method | X-ray diffraction | Resolution | 1.55 Å | Mutation | No | [5] |
| PDB Sequence |
PDWGYDDKNG
12 PEQWSKLYPI22 ANGNNQSPVD32 IKTSETKHDT42 SLKPISVSYN52 PATAKEIINV 62 GHSFHVNFED72 NDNRSVLKGG82 PFSDSYRLFQ92 FHFHWGSTNE102 HGSEHTVDGV 112 KYSAELHVAH122 WNSAKYSSLA132 EAASKADGLA142 VIGVLMKVGE152 ANPKLQKVLD 162 ALQAIKTKGK172 RAPFTNFDPS182 TLLPSSLDFW192 TYPGSLTHPP202 LYESVTWIIC 212 KESISVSSEQ222 LAQFRSLLSN232 VEGDNAVPMQ242 HNNRPTQPLK252 GRTVRASF |
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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 .M25 or .M252 or .M253 or :3M25;style chemicals stick;color identity;select .A:67 or .A:69 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:143 or .A:197 or .A:198 or .A:199 or .A:200 or .A:207 or .A:209; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 3-(4-sulfamoylphenyl)propanoic acid | Ligand Info | |||||
| Structure Description | Structure of inhibitor binding to Carbonic Anhydrase I | PDB:2NN1 | ||||
| Method | X-ray diffraction | Resolution | 1.65 Å | Mutation | No | [5] |
| PDB Sequence |
PDWGYDDKNG
12 PEQWSKLYPI22 ANGNNQSPVD32 IKTSETKHDT42 SLKPISVSYN52 PATAKEIINV 62 GHSFHVNFED72 NDNRSVLKGG82 PFSDSYRLFQ92 FHFHWGSTNE102 HGSEHTVDGV 112 KYSAELHVAH122 WNSAKYSSLA132 EAASKADGLA142 VIGVLMKVGE152 ANPKLQKVLD 162 ALQAIKTKGK172 RAPFTNFDPS182 TLLPSSLDFW192 TYPGSLTHPP202 LYESVTWIIC 212 KESISVSSEQ222 LAQFRSLLSN232 VEGDNAVPMQ242 HNNRPTQPLK252 GRTVRASF |
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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 .M28 or .M282 or .M283 or :3M28;style chemicals stick;color identity;select .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:143 or .A:197 or .A:198 or .A:199 or .A:200 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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| Ligand Name: ETHYL 3-[4-(AMINOSULFONYL)PHENYL]PROPANOATE | Ligand Info | |||||
| Structure Description | Structure of inhibitor binding to Carbonic Anhydrase I | PDB:2NN7 | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | No | [5] |
| PDB Sequence |
PDWGYDDKNG
12 PEQWSKLYPI22 ANGNNQSPVD32 IKTSETKHDT42 SLKPISVSYN52 PATAKEIINV 62 GHSFHVNFED72 NDNRSVLKGG82 PFSDSYRLFQ92 FHFHWGSTNE102 HGSEHTVDGV 112 KYSAELHVAH122 WNSAKYSSLA132 EAASKADGLA142 VIGVLMKVGE152 ANPKLQKVLD 162 ALQAIKTKGK172 RAPFTNFDPS182 TLLPSSLDFW192 TYPGSLTHPP202 LYESVTWIIC 212 KESISVSSEQ222 LAQFRSLLSN232 VEGDNAVPMQ242 HNNRPTQPLK252 GRTVRASF |
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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 .M29 or .M292 or .M293 or :3M29;style chemicals stick;color identity;select .A:67 or .A:69 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:143 or .A:197 or .A:198 or .A:199 or .A:200 or .A:207 or .A:209; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: [3H]histidine | Ligand Info | |||||
| Structure Description | Carbonic anhydrase activators. The first X-ray crystallographic study of an activator of isoform I, structure with L-histidine. | PDB:2FW4 | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [6] |
| PDB Sequence |
DWGYDDKNGP
13 EQWSKLYPIA23 NGNNQSPVDI33 KTSETKHDTS43 LKPISVSYNP53 ATAKEIINVG 63 HSFHVNFEDN73 DNRSVLKGGP83 FSDSYRLFQF93 HFHWGSTNEH103 GSEHTVDGVK 113 YSAELHVAHW123 NSAKYSSLAE133 AASKADGLAV143 IGVLMKVGEA153 NPKLQKVLDA 163 LQAIKTKGKR173 APFTNFDPST183 LLPSSLDFWT193 YPGSLTHPPL203 YESVTWIICK 213 ESISVSSEQL223 AQFRSLLSNV233 EGDNAVPMQH243 NNRPTQPLKG253 RTVRASF |
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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 .HIS or .HIS2 or .HIS3 or :3HIS;style chemicals stick;color identity;select .A:67 or .A:91 or .A:92 or .A:94 or .A:131 or .A:135 or .A:141 or .A:198 or .A:199 or .A:200; 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-(phenylsulfonyl)-5-sulfamoyl-benzoate | Ligand Info | |||||
| Structure Description | Human carbonic anhydrase I in complex with Methyl 2-(benzenesulfonyl)-4-chloro-5-sulfamoylbenzoate | PDB:7Q0D | ||||
| Method | X-ray diffraction | Resolution | 1.24 Å | Mutation | No | [7] |
| PDB Sequence |
PDWGYDDKNG
12 PEQWSKLYPI22 ANGNNQSPVD32 IKTSETKHDT42 SLKPISVSYN52 PATAKEIINV 62 GHSFHVNFED72 NDNRSVLKGG82 PFSDSYRLFQ92 FHFHWGSTNE102 HGSEHTVDGV 112 KYSAELHVAH122 WNSAKYSSLA132 EAASKADGLA142 VIGVLMKVGE152 ANPKLQKVLD 162 ALQAIKTKGK172 RAPFTNFDPS182 TLLPSSLDFW192 TYPGSLTHPP202 LYESVTWIIC 212 KESISVSSEQ222 LAQFRSLLSN232 VEGDNAVPMQ242 HNNRPTQPLK252 GRTVRASF |
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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 .84Z or .84Z2 or .84Z3 or :384Z;style chemicals stick;color identity;select .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:135 or .A:141 or .A:143 or .A:197 or .A:198 or .A:199 or .A:200 or .A:202 or .A:204 or .A:207 or .A:209; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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HIS64
4.958
HIS67
2.905
PHE91
3.919
GLN92
3.236
HIS94
3.175
HIS96
3.270
GLU106
4.453
HIS119
3.357
ALA121
4.900
LEU131
3.969
ALA135
4.089
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| Ligand Name: [4-[[4-Chloranyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl] sulfamate | Ligand Info | |||||
| Structure Description | Crystal structure of human carbonic anhydrase I in complex with the 4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl}amino)phenyl sulfamate inhibitor | PDB:6I0J | ||||
| Method | X-ray diffraction | Resolution | 1.35 Å | Mutation | No | [8] |
| PDB Sequence |
DWGYDDKNGP
13 EQWSKLYPIA23 NGNNQSPVDI33 KTSETKHDTS43 LKPISVSYNP53 ATAKEIINVG 63 HSFHVNFEDN73 DNRSVLKGGP83 FSDSYRLFQF93 HFHWGSTNEH103 GSEHTVDGVK 113 YSAELHVAHW123 NSAKYSSLAE133 AASKADGLAV143 IGVLMKVGEA153 NPKLQKVLDA 163 LQAIKTKGKR173 APFTNFDPST183 LLPSSLDFWT193 YPGSLTHPPL203 YESVTWIICK 213 ESISVSSEQL223 AQFRSLLSNV233 EGDNAVPMQH243 NNRPTQPLKG253 RTVRASF |
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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 .GZE or .GZE2 or .GZE3 or :3GZE;style chemicals stick;color identity;select .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: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:204 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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| Ligand Name: 1-[2-[(4-Bromanyl-2-oxidanyl-phenyl)methylamino]ethyl]-3-(3-sulfamoylphenyl)urea | Ligand Info | |||||
| Structure Description | crystal structure of human carbonic anhydrase I in complex with 4-(3-(2-((2-fluorobenzyl)amino)ethyl)ureido) benzenesulfonamide | PDB:6Y00 | ||||
| Method | X-ray diffraction | Resolution | 1.37 Å | Mutation | No | [9] |
| PDB Sequence |
DWGYDDKNGP
13 EQWSKLYPIA23 NGNNQSPVDI33 KTSETKHDTS43 LKPISVSYNP53 ATAKEIINVG 63 HSFHVNFEDN73 DNRSVLKGGP83 FSDSYRLFQF93 HFHWGSTNEH103 GSEHTVDGVK 113 YSAELHVAHW123 NSAKYSSLAE133 AASKADGLAV143 IGVLMKVGEA153 NPKLQKVLDA 163 LQAIKTKGKR173 APFTNFDPST183 LLPSSLDFWT193 YPGSLTHPPL203 YESVTWIICK 213 ESISVSSEQL223 AQFRSLLSNV233 EGDNAVPMQH243 NNRPTQPLKG253 RTVRASF |
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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 .O5T or .O5T2 or .O5T3 or :3O5T;style chemicals stick;color identity;select .A:5 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: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:204 or .A:207 or .A:209; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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TRP5
4.231
HIS67
4.490
PHE91
4.288
GLN92
4.306
HIS94
3.282
HIS96
3.276
GLU106
4.233
HIS119
3.359
ALA121
4.485
LEU131
4.032
ALA135
3.555
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| Ligand Name: 1-[(4-Methylphenyl)methyl]-3-(2-oxidanyl-5-sulfamoyl-phenyl)urea | Ligand Info | |||||
| Structure Description | Crystal structure of human carbonic anhydrase I in complex with the 1-(2-hydroxy-5-sulfamoylphenyl)-3-[(4-methylphenyl)methyl]urea inhibitor | PDB:6F3B | ||||
| Method | X-ray diffraction | Resolution | 1.40 Å | Mutation | No | [10] |
| PDB Sequence |
DWGYDDKNGP
13 EQWSKLYPIA23 NGNNQSPVDI33 KTSETKHDTS43 LKPISVSYNP53 ATAKEIINVG 63 HSFHVNFEDN73 DNRSVLKGGP83 FSDSYRLFQF93 HFHWGSTNEH103 GSEHTVDGVK 113 YSAELHVAHW123 NSAKYSSLAE133 AASKADGLAV143 IGVLMKVGEA153 NPKLQKVLDA 163 LQAIKTKGKR173 APFTNFDPST183 LLPSSLDFWT193 YPGSLTHPPL203 YESVTWIICK 213 ESISVSSEQL223 AQFRSLLSNV233 EGDNAVPMQH243 NNRPTQPLKG253 RTVRASF |
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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 .CJK or .CJK2 or .CJK3 or :3CJK;style chemicals stick;color identity;select .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:204 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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| Ligand Name: 1-[4-Chloranyl-3-(trifluoromethyl)phenyl]-3-[2-(4-sulfamoylphenyl)ethyl]urea | Ligand Info | |||||
| Structure Description | Crystal structure of human carbonic anhydrase I in complex with the 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-(4-sulfamoylphenyl)ethyl]urea inhibitor | PDB:6I0L | ||||
| Method | X-ray diffraction | Resolution | 1.40 Å | Mutation | No | [8] |
| PDB Sequence |
DWGYDDKNGP
13 EQWSKLYPIA23 NGNNQSPVDI33 KTSETKHDTS43 LKPISVSYNP53 ATAKEIINVG 63 HSFHVNFEDN73 DNRSVLKGGP83 FSDSYRLFQF93 HFHWGSTNEH103 GSEHTVDGVK 113 YSAELHVAHW123 NSAKYSSLAE133 AASKADGLAV143 IGVLMKVGEA153 NPKLQKVLDA 163 LQAIKTKGKR173 APFTNFDPST183 LLPSSLDFWT193 YPGSLTHPPL203 YESVTWIICK 213 ESISVSSEQL223 AQFRSLLSNV233 EGDNAVPMQH243 NNRPTQPLKG253 RTVRASF |
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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 .GZH or .GZH2 or .GZH3 or :3GZH;style chemicals stick;color identity;select .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:135 or .A:143 or .A:197 or .A:198 or .A:199 or .A:200 or .A:209; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: 1-[2-[(4-Bromanyl-2-oxidanyl-phenyl)methylamino]ethyl]-3-(4-sulfamoylphenyl)urea | Ligand Info | |||||
| Structure Description | Crystal structure of human carbonic anhydrase I in complex with 4-(3-(2-((4-bromo-2-hydroxybenzyl)amino)ethyl)ureido) benzenesulfonamide | PDB:6XZO | ||||
| Method | X-ray diffraction | Resolution | 1.44 Å | Mutation | No | [9] |
| PDB Sequence |
DWGYDDKNGP
13 EQWSKLYPIA23 NGNNQSPVDI33 KTSETKHDTS43 LKPISVSYNP53 ATAKEIINVG 63 HSFHVNFEDN73 DNRSVLKGGP83 FSDSYRLFQF93 HFHWGSTNEH103 GSEHTVDGVK 113 YSAELHVAHW123 NSAKYSSLAE133 AASKADGLAV143 IGVLMKVGEA153 NPKLQKVLDA 163 LQAIKTKGKR173 APFTNFDPST183 LLPSSLDFWT193 YPGSLTHPPL203 YESVTWIICK 213 ESISVSSEQL223 AQFRSLLSNV233 EGDNAVPMQH243 NNRPTQPLKG253 RTVRASF |
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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 .O55 or .O552 or .O553 or :3O55;style chemicals stick;color identity;select .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:204 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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PHE91
3.422
GLN92
4.947
HIS94
3.302
HIS96
3.258
GLU106
4.265
HIS119
3.369
ALA121
4.755
LEU131
4.194
ALA132
3.130
ALA135
3.364
LEU141
4.990
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| Ligand Name: 4-[(3~{S})-4-ethanoyl-3-(phenylmethyl)piperazin-1-yl]carbonylbenzenesulfonamide | Ligand Info | |||||
| Structure Description | Crystal structure of human carbonic anhydrase I in complex with the 4-(4 acetyl-3-benzylpiperazine-1 carbonyl)benzene-1-sulfonamide inhibitor | PDB:6EVR | ||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | No | [11] |
| PDB Sequence |
DWGYDDKNGP
13 EQWSKLYPIA23 NGNNQSPVDI33 KTSETKHDTS43 LKPISVSYNP53 ATAKEIINVG 63 HSFHVNFEDN73 DNRSVLKGGP83 FSDSYRLFQF93 HFHWGSTNEH103 GSEHTVDGVK 113 YSAELHVAHW123 NSAKYSSLAE133 AASKADGLAV143 IGVLMKVGEA153 NPKLQKVLDA 163 LQAIKTKGKR173 APFTNFDPST183 LLPSSLDFWT193 YPGSLTHPPL203 YESVTWIICK 213 ESISVSSEQL223 AQFRSLLSNV233 EGDNAVPMQH243 NNRPTQPLKG253 RTVRASF |
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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 .BZW or .BZW2 or .BZW3 or :3BZW;style chemicals stick;color identity;select .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:143 or .A:197 or .A:198 or .A:199 or .A:200 or .A:201 or .A:202 or .A:204 or .A:207 or .A:209; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS67
3.960
PHE91
3.812
GLN92
2.991
HIS94
3.368
HIS96
3.291
GLU106
4.125
HIS119
3.255
ALA121
4.318
LEU131
3.834
ALA132
3.797
ALA135
3.468
|
|||||
| Ligand Name: 1-[2-[(4-Fluorophenyl)methylamino]ethyl]-3-(4-sulfamoylphenyl)urea | Ligand Info | |||||
| Structure Description | Crystal structure of human carbonic anhydrase I in complex with 4-(3-(2-((4-fluorobenzyl)amino)ethyl)ureido) benzenesulfonamide | PDB:6XZS | ||||
| Method | X-ray diffraction | Resolution | 1.53 Å | Mutation | No | [9] |
| PDB Sequence |
DWGYDDKNGP
13 EQWSKLYPIA23 NGNNQSPVDI33 KTSETKHDTS43 LKPISVSYNP53 ATAKEIINVG 63 HSFHVNFEDN73 DNRSVLKGGP83 FSDSYRLFQF93 HFHWGSTNEH103 GSEHTVDGVK 113 YSAELHVAHW123 NSAKYSSLAE133 AASKADGLAV143 IGVLMKVGEA153 NPKLQKVLDA 163 LQAIKTKGKR173 APFTNFDPST183 LLPSSLDFWT193 YPGSLTHPPL203 YESVTWIICK 213 ESISVSSEQL223 AQFRSLLSNV233 EGDNAVPMQH243 NNRPTQPLKG253 RTVRASF |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .O5K or .O5K2 or .O5K3 or :3O5K;style chemicals stick;color identity;select .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:136 or .A:141 or .A:143 or .A:197 or .A:198 or .A:199 or .A:200 or .A:204 or .A:207 or .A:209; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1-[2-[(2-Fluorophenyl)methylamino]ethyl]-3-(4-sulfamoylphenyl)urea | Ligand Info | |||||
| Structure Description | crystal structure of human carbonic anhydrase I in complex with 4-(3-(2-((2-fluorobenzyl)amino)ethyl)ureido) benzenesulfonamide | PDB:6XZE | ||||
| Method | X-ray diffraction | Resolution | 1.54 Å | Mutation | No | [9] |
| PDB Sequence |
DWGYDDKNGP
13 EQWSKLYPIA23 NGNNQSPVDI33 KTSETKHDTS43 LKPISVSYNP53 ATAKEIINVG 63 HSFHVNFEDN73 DNRSVLKGGP83 FSDSYRLFQF93 HFHWGSTNEH103 GSEHTVDGVK 113 YSAELHVAHW123 NSAKYSSLAE133 AASKADGLAV143 IGVLMKVGEA153 NPKLQKVLDA 163 LQAIKTKGKR173 APFTNFDPST183 LLPSSLDFWT193 YPGSLTHPPL203 YESVTWIICK 213 ESISVSSEQL223 AQFRSLLSNV233 EGDNAVPMQH243 NNRPTQPLKG253 RTVRASF |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .O4Z or .O4Z2 or .O4Z3 or :3O4Z;style chemicals stick;color identity;select .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:202 or .A:204 or .A:207 or .A:209; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1-[2-[(Phenylmethyl)amino]ethyl]-3-(3-sulfamoylphenyl)urea | Ligand Info | |||||
| Structure Description | crystal structure of human carbonic anhydrase I in complex with 4-(3-(2-((2-fluorobenzyl)amino)ethyl)ureido) benzenesulfonamide | PDB:6XZX | ||||
| Method | X-ray diffraction | Resolution | 1.55 Å | Mutation | No | [9] |
| PDB Sequence |
DWGYDDKNGP
13 EQWSKLYPIA23 NGNNQSPVDI33 KTSETKHDTS43 LKPISVSYNP53 ATAKEIINVG 63 HSFHVNFEDN73 DNRSVLKGGP83 FSDSYRLFQF93 HFHWGSTNEH103 GSEHTVDGVK 113 YSAELHVAHW123 NSAKYSSLAE133 AASKADGLAV143 IGVLMKVGEA153 NPKLQKVLDA 163 LQAIKTKGKR173 APFTNFDPST183 LLPSSLDFWT193 YPGSLTHPPL203 YESVTWIICK 213 ESISVSSEQL223 AQFRSLLSNV233 EGDNAVPMQH243 NNRPTQPLKG253 RTVRASF |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .O5H or .O5H2 or .O5H3 or :3O5H;style chemicals stick;color identity;select .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:135 or .A:141 or .A:143 or .A:197 or .A:198 or .A:199 or .A:200 or .A:202 or .A:204 or .A:207 or .A:209; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-[(3~{R})-3-(phenylmethyl)piperazin-1-yl]carbonylbenzenesulfonamide | Ligand Info | |||||
| Structure Description | Crystal structure of human carbonic anhydrase I in complex with the 4-[(3S)-3 benzyl-4-(4-sulfamoylbenzoyl)piperazine -1-carbonyl]benzene-1-sulfonamide inhibitor | PDB:6EX1 | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [11] |
| PDB Sequence |
DWGYDDKNGP
13 EQWSKLYPIA23 NGNNQSPVDI33 KTSETKHDTS43 LKPISVSYNP53 ATAKEIINVG 63 HSFHVNFEDN73 DNRSVLKGGP83 FSDSYRLFQF93 HFHWGSTNEH103 GSEHTVDGVK 113 YSAELHVAHW123 NSAKYSSLAE133 AASKADGLAV143 IGVLMKVGEA153 NPKLQKVLDA 163 LQAIKTKGKR173 APFTNFDPST183 LLPSSLDFWT193 YPGSLTHPPL203 YESVTWIICK 213 ESISVSSEQL223 AQFRSLLSNV233 EGDNAVPMQH243 NNRPTQPLKG253 RTVRASF |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .N19 or .N192 or .N193 or :3N19;style chemicals stick;color identity;select .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: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:204 or .A:209; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: Benzeneselenol | Ligand Info | |||||
| Structure Description | Selenols: a new class of Carbonic Anhydrase inhibitors | PDB:6HWZ | ||||
| Method | X-ray diffraction | Resolution | 1.64 Å | Mutation | No | [12] |
| PDB Sequence |
WGYDDKNGPE
15 QWSKLYPIAN25 GNNQSPVDIK35 TSETKHDTSL45 KPISVSYNPA55 TAKEIINVGH 65 SFHVNFEDND75 NRSVLKGGPF85 SDSYRLFQFH95 FHWGSTNEHG105 SEHTVDGVKY 115 SAELHVAHWN125 SAKYSSLAEA135 ASKADGLAVI145 GVLMKVGEAN155 PKLQKVLDAL 165 QAIKTKGKRA175 PFTNFDPSTL185 LPSSLDFWTY195 PGSLTHPPLY205 ESVTWIICKE 215 SISVSSEQLA225 QFRSLLSNVE235 GDNAVPMQHN245 NRPTQPLKGR255 TVRASF |
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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 .GXE or .GXE2 or .GXE3 or :3GXE;style chemicals stick;color identity;select .A:92 or .A:93 or .A:95 or .A:97 or .A:107 or .A:120 or .A:122 or .A:144 or .A:199 or .A:200 or .A:201 or .A:210; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1-[2-[(2-Fluorophenyl)methylamino]ethyl]-3-(3-sulfamoylphenyl)urea | Ligand Info | |||||
| Structure Description | crystal structure of human carbonic anhydrase I in complex with 4-(3-(2-((2-fluorobenzyl)amino)ethyl)ureido) benzenesulfonamide | PDB:6XZY | ||||
| Method | X-ray diffraction | Resolution | 1.66 Å | Mutation | No | [9] |
| PDB Sequence |
DWGYDDKNGP
13 EQWSKLYPIA23 NGNNQSPVDI33 KTSETKHDTS43 LKPISVSYNP53 ATAKEIINVG 63 HSFHVNFEDN73 DNRSVLKGGP83 FSDSYRLFQF93 HFHWGSTNEH103 GSEHTVDGVK 113 YSAELHVAHW123 NSAKYSSLAE133 AASKADGLAV143 IGVLMKVGEA153 NPKLQKVLDA 163 LQAIKTKGKR173 APFTNFDPST183 LLPSSLDFWT193 YPGSLTHPPL203 YESVTWIICK 213 ESISVSSEQL223 AQFRSLLSNV233 EGDNAVPMQH243 NNRPTQPLKG253 RTVRASF |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .O5N or .O5N2 or .O5N3 or :3O5N;style chemicals stick;color identity;select .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:135 or .A:141 or .A:143 or .A:197 or .A:198 or .A:199 or .A:200 or .A:202 or .A:204 or .A:209; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1-(2-Methoxyphenyl)-3-(2-oxidanyl-5-sulfamoyl-phenyl)urea | Ligand Info | |||||
| Structure Description | Crystal structure of human carbonic anhydrase I in complex with the 1-(2-hydroxy-5-sulfamoylphenyl)-3-(2-methoxyphenyl)urea inhibitor | PDB:6FAG | ||||
| Method | X-ray diffraction | Resolution | 1.79 Å | Mutation | No | [10] |
| PDB Sequence |
DWGYDDKNGP
13 EQWSKLYPIA23 NGNNQSPVDI33 KTSETKHDTS43 LKPISVSYNP53 ATAKEIINVG 63 HSFHVNFEDN73 DNRSVLKGGP83 FSDSYRLFQF93 HFHWGSTNEH103 GSEHTVDGVK 113 YSAELHVAHW123 NSAKYSSLAE133 AASKADGLAV143 IGVLMKVGEA153 NPKLQKVLDA 163 LQAIKTKGKR173 APFTNFDPST183 LLPSSLDFWT193 YPGSLTHPPL203 YESVTWIICK 213 ESISVSSEQL223 AQFRSLLSNV233 EGDNAVPMQH243 NNRPTQPLKG253 RTVRASF |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .EON or .EON2 or .EON3 or :3EON;style chemicals stick;color identity;select .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: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:209; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1-(2,5-Dimethylphenyl)-3-(2-oxidanyl-5-sulfamoyl-phenyl)urea | Ligand Info | |||||
| Structure Description | Crystal structure of human carbonic anhydrase I in complex with the 3-(2,5-dimethylphenyl)-1-(2-hydroxy-5-sulfamoylphenyl)urea inhibitor | PDB:6FAF | ||||
| Method | X-ray diffraction | Resolution | 1.99 Å | Mutation | No | [10] |
| PDB Sequence |
DWGYDDKNGP
13 EQWSKLYPIA23 NGNNQSPVDI33 KTSETKHDTS43 LKPISVSYNP53 ATAKEIINVG 63 HSFHVNFEDN73 DNRSVLKGGP83 FSDSYRLFQF93 HFHWGSTNEH103 GSEHTVDGVK 113 YSAELHVAHW123 NSAKYSSLAE133 AASKADGLAV143 IGVLMKVGEA153 NPKLQKVLDA 163 LQAIKTKGKR173 APFTNFDPST183 LLPSSLDFWT193 YPGSLTHPPL203 YESVTWIICK 213 ESISVSSEQL223 AQFRSLLSNV233 EGDNAVPMQH243 NNRPTQPLKG253 RTVRASF |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .D3B or .D3B2 or .D3B3 or :3D3B;style chemicals stick;color identity;select .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: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:204 or .A:209; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (2R)-1-prop-2-enoxy-3-selanylpropan-2-ol | Ligand Info | |||||
| Structure Description | selenol bound carbonic anhydrase I | PDB:6SWM | ||||
| Method | X-ray diffraction | Resolution | 2.77 Å | Mutation | No | [12] |
| PDB Sequence |
WGYDDKNGPE
14 QWSKLYPIAN24 GNNQSPVDIK34 TSETKHDTSL44 KPISVSYNPA54 TAKEIINVGH 64 SFHVNFEDND74 NRSVLKGGPF84 SDSYRLFQFH94 FHWGSTNEHG104 SEHTVDGVKY 114 SAELHVAHWN124 SAKYSSLAEA134 ASKADGLAVI144 GVLMKVGEAN154 PKLQKVLDAL 164 QAIKTKGKRA174 PFTNFDPSTL184 LPSSLDFWTY194 PGSLTHPPLY204 ESVTWIICKE 214 SISVSSEQLA224 QFRSLLSNVE234 GDNAVPMQHN244 NRPTQPLKGR254 TVRASF |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .LVW or .LVW2 or .LVW3 or :3LVW;style chemicals stick;color identity;select .A:91 or .A:92 or .A:94 or .A:96 or .A:106 or .A:119 or .A:121 or .A:141 or .A:143 or .A:198 or .A:199 or .A:200 or .A:207 or .A:209; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 3-(Cyclooctylamino)-2,5,6-Trifluoro-4-[(2-Hydroxyethyl)sulfonyl]benzenesulfonamide | Ligand Info | |||||
| Structure Description | Crystal structure of human carbonic anhydrase isozyme I with 3-(cyclooctylamino)-2,5,6-trifluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide | PDB:5E2M | ||||
| Method | X-ray diffraction | Resolution | 1.41 Å | Mutation | No | [13] |
| PDB Sequence |
WGYDDKNGPE
14 QWSKLYPIAN24 GNNQSPVDIK34 TSETKHDTSL44 KPISVSYNPA54 TAKEIINVGH 64 SFHVNFEDND74 NRSVLKGGPF84 SDSYRLFQFH94 FHWGSTNEHG104 SEHTVDGVKY 114 SAELHVAHWN124 SAKYSSLAEA134 ASKADGLAVI144 GVLMKVGEAN154 PKLQKVLDAL 164 QAIKTKGKRA174 PFTNFDPSTL184 LPSSLDFWTY194 PGSLTHPPLY204 ESVTWIICKE 214 SISVSSEQLA224 QFRSLLSNVE234 GDNAVPMQHN244 NRPTQPLKGR254 TVRASF |
|||||
|
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:7 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: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:204 or .A:209; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR7
4.522
VAL62
4.106
HIS64
3.047
HIS67
2.724
PHE91
4.013
GLN92
4.020
HIS94
3.319
HIS96
3.212
GLU106
3.884
HIS119
3.228
ALA121
4.943
LEU131
3.755
|
|||||
| Ligand Name: 2,3,5,6-Tetrafluoro-4-(Propylsulfanyl)benzenesulfonamide | Ligand Info | |||||
| Structure Description | Crystal structure of human carbonic anhydrase isozyme I with 2,3,5,6-Tetrafluoro-4-(propylthio)benzenesulfonamide. | PDB:4WR7 | ||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | No | [14] |
| PDB Sequence |
PDWGYDDKNG
12 PEQWSKLYPI22 ANGNNQSPVD32 IKTSETKHDT42 SLKPISVSYN52 PATAKEIINV 62 GHSFHVNFED72 NDNRSVLKGG82 PFSDSYRLFQ92 FHFHWGSTNE102 HGSEHTVDGV 112 KYSAELHVAH122 WNSAKYSSLA132 EAASKADGLA142 VIGVLMKVGE152 ANPKLQKVLD 162 ALQAIKTKGK172 RAPFTNFDPS182 TLLPSSLDFW192 TYPGSLTHPP202 LYESVTWIIC 212 KESISVSSEQ222 LAQFRSLLSN232 VEGDNAVPMQ242 HNNRPTQPLK252 GRTVRASF |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3TV or .3TV2 or .3TV3 or :33TV;style chemicals stick;color identity;select .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: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:204 or .A:207 or .A:209; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: {2,2'-[(2-{[4-(Aminosulfonyl)benzoyl]amino}ethyl)imino]diacetato(2-)-kappao}copper | Ligand Info | |||||
| Structure Description | Human Carbonic Anhydrase I complexed with a two-prong inhibitor | PDB:2FOY | ||||
| Method | X-ray diffraction | Resolution | 1.55 Å | Mutation | No | [15] |
| PDB Sequence |
WGYDDKNGPE
14 QWSKLYPIAN24 GNNQSPVDIK34 TSETKHDTSL44 KPISVSYNPA54 TAKEIINVGH 64 SFHVNFEDND74 NRSVLKGGPF84 SDSYRLFQFH94 FHWGSTNEHG104 SEHTVDGVKY 114 SAELHVAHWN124 SAKYSSLAEA134 ASKADGLAVI144 GVLMKVGEAN154 PKLQKVLDAL 164 QAIKTKGKRA174 PFTNFDPSTL184 LPSSLDFWTY194 PGSLTHPPLY204 ESVTWIICKE 214 SISVSSEQLA224 QFRSLLSNVE234 GDNAVPMQHN244 NRPTQPLKGR254 TVRASF |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .B30 or .B302 or .B303 or :3B30;style chemicals stick;color identity;select .A:5 or .A:7 or .A:8 or .A:9 or .A:63 or .A:64 or .A:67 or .A:92 or .A:94 or .A:96 or .A:97 or .A:98 or .A:99 or .A:100 or .A:102 or .A:103 or .A:104 or .A:106 or .A:113 or .A:119 or .A:143 or .A:197 or .A:198 or .A:199 or .A:200 or .A:201 or .A:202 or .A:209 or .A:231 or .A:239 or .A:240 or .A:241 or .A:242 or .A:243 or .A:244 or .A:245; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TRP5
4.239
TYR7
3.215
ASP8
3.675
ASP9
3.604
GLY63
3.402
HIS64
3.597
HIS67
3.290
GLN92
3.316
HIS94
3.336
HIS96
3.436
TRP97
4.904
GLY98
3.310
SER99
2.825
THR100
4.877
GLU102
3.020
HIS103
2.412
GLY104
3.921
GLU106
4.358
|
|||||
| Ligand Name: 2,3,5,6-Tetrafluoro-4-(Piperidin-1-Yl)benzenesulfonamide | Ligand Info | |||||
| Structure Description | Crystal structure of human carbonic anhydrase isozyme I with 2,3,5,6-Tetrafluoro-4-piperidin-1-ylbenzenesulfonamide | PDB:4WUQ | ||||
| Method | X-ray diffraction | Resolution | 1.75 Å | Mutation | No | [14] |
| PDB Sequence |
PDWGYDDKNG
12 PEQWSKLYPI22 ANGNNQSPVD32 IKTSETKHDT42 SLKPISVSYN52 PATAKEIINV 62 GHSFHVNFED72 NDNRSVLKGG82 PFSDSYRLFQ92 FHFHWGSTNE102 HGSEHTVDGV 112 KYSAELHVAH122 WNSAKYSSLA132 EAASKADGLA142 VIGVLMKVGE152 ANPKLQKVLD 162 ALQAIKTKGK172 RAPFTNFDPS182 TLLPSSLDFW192 TYPGSLTHPP202 LYESVTWIIC 212 KESISVSSEQ222 LAQFRSLLSN232 VEGDNAVPMQ242 HNNRPTQPLK252 GRTVRASF |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3UG or .3UG2 or .3UG3 or :33UG;style chemicals stick;color identity;select .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: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:209; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-[(2-Hydroxyethyl)sulfanyl]benzenesulfonamide | Ligand Info | |||||
| Structure Description | Crystal structure of human carbonic anhydrase isozyme I with 4-[(2-Hydroxyethyl)thio]benzenesulfonamide | PDB:4WUP | ||||
| Method | X-ray diffraction | Resolution | 1.75 Å | Mutation | No | [14] |
| PDB Sequence |
WGYDDKNGPE
14 QWSKLYPIAN24 GNNQSPVDIK34 TSETKHDTSL44 KPISVSYNPA54 TAKEIINVGH 64 SFHVNFEDND74 NRSVLKGGPF84 SDSYRLFQFH94 FHWGSTNEHG104 SEHTVDGVKY 114 SAELHVAHWN124 SAKYSSLAEA134 ASKADGLAVI144 GVLMKVGEAN154 PKLQKVLDAL 164 QAIKTKGKRA174 PFTNFDPSTL184 LPSSLDFWTY194 PGSLTHPPLY204 ESVTWIICKE 214 SISVSSEQLA224 QFRSLLSNVE234 GDNAVPMQHN244 NRPTQPLKGR254 TVRASF |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3UF or .3UF2 or .3UF3 or :33UF;style chemicals stick;color identity;select .A:91 or .A:92 or .A:94 or .A:96 or .A:106 or .A:119 or .A:121 or .A:135 or .A:143 or .A:197 or .A:198 or .A:199 or .A:200 or .A:202 or .A:204 or .A:209; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 3-Acetoxymercuri-4-aminobenzenesulfonamide | Ligand Info | |||||
| Structure Description | DRUG-PROTEIN INTERACTIONS: STRUCTURE OF SULFONAMIDE DRUG COMPLEXED WITH HUMAN CARBONIC ANHYDRASE I | PDB:1CZM | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [3] |
| PDB Sequence |
ASPDWGYDDK
10 NGPEQWSKLY20 PIANGNNQSP30 VDIKTSETKH40 DTSLKPISVS50 YNPATAKEII 60 NVGHSFHVNF70 EDNDNRSVLK80 GGPFSDSYRL90 FQFHFHWGST100 NEHGSEHTVD 110 GVKYSAELHV120 AHWNSAKYSS130 LAEAASKADG140 LAVIGVLMKV150 GEANPKLQKV 160 LDALQAIKTK170 GKRAPFTNFD180 PSTLLPSSLD190 FWTYPGSLTH200 PPLYESVTWI 210 ICKESISVSS220 EQLAQFRSLL230 SNVEGDNAVP240 MQHNNRPTQP250 LKGRTVRASF 260
|
|||||
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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 .AAS or .AAS2 or .AAS3 or :3AAS;style chemicals stick;color identity;select .A:91 or .A:92 or .A:94 or .A:96 or .A:106 or .A:119 or .A:121 or .A:143 or .A:197 or .A:198 or .A:199 or .A:200 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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| Ligand Name: Hydrogen Sulfide | Ligand Info | |||||
| Structure Description | STRUCTURE AND FUNCTION OF CARBONIC ANHYDRASES | PDB:1CRM | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [16] |
| PDB Sequence |
WGYDDKNGPE
14 QWSKLYPIAN24 GNNQSPVDIK34 TSETKHDTSL44 KPISVSYNPA54 TAKEIINVGH 64 SFHVNFEDNQ74 DRSVLKGGPF84 SDSYRLFQFH94 FHWGSTNEHG104 SEHTVDGVKY 114 SAELHVAHWN124 SAKYSSLAEA134 ASKADGLAVI144 GVLMKVGEAN154 PKLQKVLDAL 164 QAIKTKGKRA174 PFTNFDPSTL184 LPSSLDFWTY194 PGSLTHPPLY204 ESVTWIICKE 214 SISVSSEQLA224 QFRSLLSNVE234 GDNAVPMQHN244 NRPTQPLKGR254 TVRASF |
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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 .H2S or .H2S2 or .H2S3 or :3H2S;style chemicals stick;color identity;select .A:186 or .A:188 or .A:190 or .A:212 or .A:213 or .A:214; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 1-(2-Ethoxyethoxy)-3,5-Bis(Trifluoromethyl)benzene | Ligand Info | |||||
| Structure Description | Crystal structure of 19F probe-labeled hCAI | PDB:3W6I | ||||
| Method | X-ray diffraction | Resolution | 2.69 Å | Mutation | No | [17] |
| PDB Sequence |
WGYDDKNGPE
14 QWSKLYPIAN24 GNNQSPVDIK34 TSETKHDTSL44 KPISVSYNPA54 TAKEIINVGH 64 SFHVNFEDND74 NRSVLKGGPF84 SDSYRLFQFH94 FHWGSTNEHG104 SEHTVDGVKY 114 SAELHVAHWN124 SAKYSSLAEA134 ASKADGLAVI144 GVLMKVGEAN154 PKLQKVLDAL 164 QAIKTKGKRA174 PFTNFDPSTL184 LPSSLDFWTY194 PGSLTHPPLY204 ESVTWIICKE 214 SISVSSEQLA224 QFRSLLSNVE234 GDNAVPMQHN244 NRPTQPLKGR254 TVRASF |
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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 .FLB or .FLB2 or .FLB3 or :3FLB;style chemicals stick;color identity;select .A:60 or .A:62 or .A:67 or .A:69 or .A:91 or .A:92 or .A:94 or .A:121 or .A:131 or .A:135 or .A:141 or .A:143 or .A:198 or .A:200 or .A:202 or .A:204; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Foscarnet | Ligand Info | |||||
| Structure Description | X ray structure of the complex between Carbonic Anhydrase I and the phosphonate antiviral drug foscarnet | PDB:2IT4 | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [18] |
| PDB Sequence |
WGYDDKNGPE
14 QWSKLYPIAN24 GNNQSPVDIK34 TSETKHDTSL44 KPISVSYNPA54 TAKEIINVGH 64 SFHVNFEDND74 NRSVLKGGPF84 SDSYRLFQFH94 FHWGSTNEHG104 SEHTVDGVKY 114 SAELHVAHWN124 SAKYSSLAEA134 ASKADGLAVI144 GVLMKVGEAN154 PKLQKVLDAL 164 QAIKTKGKRA174 PFTNFDPSTL184 LPSSLDFWTY194 PGSLTHPPLY204 ESVTWIICKE 214 SISVSSEQLA224 QFRSLLSNVE234 GDNAVPMQHN244 NRPTQPLKGR254 TVRASF |
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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 .PPF or .PPF2 or .PPF3 or :3PPF;style chemicals stick;color identity;select .A:92 or .A:94 or .A:96 or .A:119 or .A:121 or .A:141 or .A:143 or .A:197 or .A:198 or .A:199 or .A:200 or .A:207 or .A:209; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Famotidine, an Antiulcer Agent, Strongly Inhibits Helicobacter pylori and Human Carbonic Anhydrases. ACS Med Chem Lett. 2018 Sep 4;9(10):1035-1038. | ||||
| REF 2 | The first example of a significant active site conformational rearrangement in a carbonic anhydrase-inhibitor adduct: the carbonic anhydrase I-topiramate complex. Org Biomol Chem. 2010 Aug 7;8(15):3528-33. | ||||
| REF 3 | Drug-protein interactions. Refined structures of three sulfonamide drug complexes of human carbonic anhydrase I enzyme. J Mol Biol. 1994 Oct 21;243(2):298-309. | ||||
| REF 4 | Structural insight into the inhibition of carbonic anhydrase by the COX-2-selective inhibitor polmacoxib (CG100649). Biochem Biophys Res Commun. 2016 Sep 9;478(1):1-6. | ||||
| REF 5 | Structural analysis of charge discrimination in the binding of inhibitors to human carbonic anhydrases I and II. J Am Chem Soc. 2007 May 2;129(17):5528-37. | ||||
| REF 6 | Carbonic anhydrase activators: the first X-ray crystallographic study of an adduct of isoform I. Bioorg Med Chem Lett. 2006 Oct 1;16(19):5152-6. | ||||
| REF 7 | 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 8 | Carbonic anhydrase inhibitors based on sorafenib scaffold: Design, synthesis, crystallographic investigation and effects on primary breast cancer cells. Eur J Med Chem. 2019 Nov 15;182:111600. | ||||
| REF 9 | Benzylaminoethyureido-Tailed Benzenesulfonamides: Design, Synthesis, Kinetic and X-ray Investigations on Human Carbonic Anhydrases. Int J Mol Sci. 2020 Apr 7;21(7):2560. | ||||
| REF 10 | Discovery of 4-Hydroxy-3-(3-(phenylureido)benzenesulfonamides as SLC-0111 Analogues for the Treatment of Hypoxic Tumors Overexpressing Carbonic Anhydrase IX. J Med Chem. 2018 Jul 26;61(14):6328-6338. | ||||
| REF 11 | 2-Benzylpiperazine: A new scaffold for potent human carbonic anhydrase inhibitors. Synthesis, enzyme inhibition, enantioselectivity, computational and crystallographic studies and in?vivo activity for a new class of intraocular pressure lowering agents. Eur J Med Chem. 2018 May 10;151:363-375. | ||||
| REF 12 | Selenols: a new class of carbonic anhydrase inhibitors. Chem Commun (Camb). 2019 Jan 10;55(5):648-651. | ||||
| REF 13 | Intrinsic Thermodynamics and Structures of 2,4- and 3,4-Substituted Fluorinated Benzenesulfonamides Binding to Carbonic Anhydrases. ChemMedChem. 2017 Jan 20;12(2):161-176. | ||||
| REF 14 | 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 15 | Ultrahigh resolution crystal structures of human carbonic anhydrases I and II complexed with "two-prong" inhibitors reveal the molecular basis of high affinity. J Am Chem Soc. 2006 Mar 8;128(9):3011-8. | ||||
| REF 16 | Structure and Function of Carbonic Anhydrases | ||||
| REF 17 | Quantitative Comparison of Protein Dynamics in Live Cells and In Vitro by In-Cell 19F-NMR | ||||
| REF 18 | Phosph(on)ate as a zinc-binding group in metalloenzyme inhibitors: X-ray crystal structure of the antiviral drug foscarnet complexed to human carbonic anhydrase I. Bioorg Med Chem Lett. 2007 Apr 15;17(8):2210-5. | ||||
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