Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T53378 | Target Info | |||
| Target Name | Carbonic anhydrase IV (CA-IV) | ||||
| Synonyms | Carbonic anhydrase 4; Carbonate dehydratase IV; CAIV | ||||
| Target Type | Successful Target | ||||
| Gene Name | CA4 | ||||
| Biochemical Class | Alpha-carbonic anhydrase | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Dorzolamide | Ligand Info | |||||
| Structure Description | Crystal Structure of soluble domain of CA4 in complex with Dorzolamide | PDB:3FW3 | ||||
| Method | X-ray diffraction | Resolution | 1.72 Å | Mutation | No | [1] |
| PDB Sequence |
WCYEVQAESS
11C NCLVPVKWGG21 NCQKDRQSPI31 NIVTTKAKVD41 KKLGRFFFSG50A YDKKQTWTVQ 60 NNGHSVMMLL70 ENKASISGGG83 LPAPYQAKQL93 HLHWSDLPYK103 GSEHSLDGEH 113 FAMEMHIVHE123 KEKPEDEIAV143 LAFLVEAGTQ152 VNEGFQPLVE162 ALSNIPKPEM 172 STTMAESSLL182 DLLPKEEKLR189A HYFRYLGSLT199 TPTCDEKVVW209 TVFREPIQLH 219 REQILAFSQK228 LYYDKEQTVS240 MKDNVRPLQQ250 LGQRTVIKS
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| Ligand Name: Methazolamide | Ligand Info | |||||
| Structure Description | Crystal structure for the complex of human carbonic anhydrase IV and methazolamide | PDB:5KU6 | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [2] |
| PDB Sequence |
AESHWCYEVQ
10 AESSNYPCLV12 PVKWGGNCQK25 DRQSPINIVT35 TKAKVDKKLG45 RFFFSGYDKK 54 QTWTVQNNGH64 SVMMLLENKA77 SISGGGLPAP87 YQAKQLHLHW97 SDLPYKGSEH 107 SLDGEHFAME117 MHIVHEKEKG126A TSDPEDEIAV143 LAFLVEAGTQ152 VNEGFQPLVE 162 ALSNIPKPEM172 STTMAESSLL182 DLLPKEEKLR189A HYFRYLGSLT199 TPTCDEKVVW 209 TVFREPIQLH219 REQILAFSQK228 LYYDKEQTVS240 MKDNVRPLQQ250 LGQRTVIKS |
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| Ligand Name: Acetazolamide | Ligand Info | |||||
| Structure Description | Crystal Structure for the complex of human carbonic anhydrase IV and acetazolamide | PDB:5JN8 | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | No | [2] |
| PDB Sequence |
AESHWCYEVQ
10 AESSNYPCLV12 PVKWGGNCQK25 DRQSPINIVT35 TKAKVDKKLG45 RFFFSGYDKK 54 QTWTVQNNGH64 SVMMLLENKA77 SISGGGLPAP87 YQAKQLHLHW97 SDLPYKGSEH 107 SLDGEHFAME117 MHIVHEKEKG126A TSDPEDEIAV143 LAFLVEAGTQ152 VNEGFQPLVE 162 ALSNIPKPEM172 STTMAESSLL182 DLLPKEEKLR189A HYFRYLGSLT199 TPTCDEKVVW 209 TVFREPIQLH219 REQILAFSQK228 LYYDKEQTVS240 MKDNVRPLQQ250 LGQRTVIKS |
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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: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: Sulfamylon | Ligand Info | |||||
| Structure Description | Crystal structure for the complex of human carbonic anhydrase IV and 4-aminomethylbenzene sulfonamide | PDB:5JNC | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [2] |
| PDB Sequence |
AESHWCYEVQ
10 AESSNYPCLV12 PVKWGGNCQK25 DRQSPINIVT35 TKAKVDKKLG45 RFFFSGYDKK 54 QTWTVQNNGH64 SVMMLLENKA77 SISGGGLPAP87 YQAKQLHLHW97 SDLPYKGSEH 107 SLDGEHFAME117 MHIVHEKEKG126A TSDPEDEIAV143 LAFLVEAGTQ152 VNEGFQPLVE 162 ALSNIPKPEM172 STTMAESSLL182 DLLPKEEKLR189A HYFRYLGSLT199 TPTCDEKVVW 209 TVFREPIQLH219 REQILAFSQK228 LYYDKEQTVS240 MKDNVRPLQQ250 LGQRTVIKS |
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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 .6LH or .6LH2 or .6LH3 or :36LH;style chemicals stick;color identity;select .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 #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Topiramate | Ligand Info | |||||
| Structure Description | Crystal structure for the complex of human carbonic anhydrase IV and topiramate | PDB:5JNA | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [2] |
| PDB Sequence |
AESHWCYEVQ
10 AESSNYPCLV12 PVKWGGNCQK25 DRQSPINIVT35 TKAKVDKKLG45 RFFFSGYDKK 54 QTWTVQNNGH64 SVMMLLENKA77 SISGGGLPAP87 YQAKQLHLHW97 SDLPYKGSEH 107 SLDGEHFAME117 MHIVHEKEKG126A TSDPEDEIAV143 LAFLVEAGTQ152 VNEGFQPLVE 162 ALSNIPKPEM172 STTMAESSLL182 DLLPKEEKLR189A HYFRYLGSLT199 TPTCDEKVVW 209 TVFREPIQLH219 REQILAFSQK228 LYYDKEQTVS240 MKDNVRPLQQ250 LGQRTVIKS |
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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 .TOR or .TOR2 or .TOR3 or :3TOR;style chemicals stick;color identity;select .A:7 or .A:62 or .A:64 or .A:65 or .A:66 or .A:67 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: Ethoxzolamide | Ligand Info | |||||
| Structure Description | Crystal structure for the complex of human carbonic anhydrase IV and ethoxyzolamide | PDB:5JN9 | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [2] |
| PDB Sequence |
AESHWCYEVQ
10 AESSNYPCLV12 PVKWGGNCQK25 DRQSPINIVT35 TKAKVDKKLG45 RFFFSGYDKK 54 QTWTVQNNGH64 SVMMLLENKA77 SISGGGLPAP87 YQAKQLHLHW97 SDLPYKGSEH 107 SLDGEHFAME117 MHIVHEKEKG126A TSDPEDEIAV143 LAFLVEAGTQ152 VNEGFQPLVE 162 ALSNIPKPEM172 STTMAESSLL182 DLLPKEEKLR189A HYFRYLGSLT199 TPTCDEKVVW 209 TVFREPIQLH219 REQILAFSQK228 LYYDKEQTVS240 MKDNVRPLQQ250 LGQRTVIKS |
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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 .EZL or .EZL2 or .EZL3 or :3EZL;style chemicals stick;color identity;select .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: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: 5-(2-Amino-1,3-Thiazol-4-Yl)-2-Chlorobenzene-1-Sulfonamide | Ligand Info | |||||
| Structure Description | Crystal structure of human carbonic anhydrase isozyme IV with 5-(2-amino-1,3-thiazol-4-yl)-2-chlorobenzenesulfonamide | PDB:5IPZ | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [2] |
| PDB Sequence |
ESHWCYEVQA
12 ESSNYPCLVP22 VKWGGNCQKD32 RQSPINIVTT42 KAKVDKKLGR52 FFFSGYDKKQ 62 TWTVQNNGHS72 VMMLLENKAS82 ISGGGLPAPY92 QAKQLHLHWS102 DLPYKGSEHS 112 LDGEHFAMEM122 HIVHEKEKGT132 SRNVDPEDEI146 AVLAFLVEAG156 TQVNEGFQPL 166 VEALSNIPKP176 EMSTTMAESS186 LLDLLPKEEK196 LRHYFRYLGS206 LTTPTCDEKV 216 VWTVFREPIQ226 LHREQILAFS236 QKLYYDKEQT246 VSMKDNVRPL256 QQLGQRTVIK 266 S
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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 .6CC or .6CC2 or .6CC3 or :36CC;style chemicals stick;color identity;select .A:6 or .A:69 or .A:71 or .A:74 or .A:96 or .A:98 or .A:100 or .A:110 or .A:123 or .A:125 or .A:146 or .A:148 or .A:206 or .A:207 or .A:208 or .A:209 or .A:216 or .A:218; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (2S,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol | Ligand Info | |||||
| Structure Description | Crystal Structure of soluble domain of CA4 in complex with Dorzolamide | PDB:3FW3 | ||||
| Method | X-ray diffraction | Resolution | 1.72 Å | Mutation | No | [1] |
| PDB Sequence |
WCYEVQAESS
11C NCLVPVKWGG21 NCQKDRQSPI31 NIVTTKAKVD41 KKLGRFFFSG50A YDKKQTWTVQ 60 NNGHSVMMLL70 ENKASISGGG83 LPAPYQAKQL93 HLHWSDLPYK103 GSEHSLDGEH 113 FAMEMHIVHE123 KEKPEDEIAV143 LAFLVEAGTQ152 VNEGFQPLVE162 ALSNIPKPEM 172 STTMAESSLL182 DLLPKEEKLR189A HYFRYLGSLT199 TPTCDEKVVW209 TVFREPIQLH 219 REQILAFSQK228 LYYDKEQTVS240 MKDNVRPLQQ250 LGQRTVIKS
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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 .GLC or .GLC2 or .GLC3 or :3GLC;style chemicals stick;color identity;select .A:151A or .A:151 or .A:152 or .A:153 or .A:154 or .A:155 or .A:217; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N-(3-methoxypropyl)-2-(phenylsulfanyl)-5-sulfamoylpyridine-3-carboxamide | Ligand Info | |||||
| Structure Description | Crystal Structure of soluble domain of CA4 in complex with small molecule. | PDB:3F7U | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [1] |
| PDB Sequence |
WCYEVQAESC
11G LVPVKWGGNC23 QKDRQSPINI33 VTTKAKVDKK43 LGRFFFSGYD52 KKQTWTVQNN 62 GHSVMMLLEN72 KASISGGGLP85 APYQAKQLHL95 HWSDLPYKGS105 EHSLDGEHFA 115 MEMHIVHEKE125 KPEDEIAVLA145 FLVEAGTQVN154 EGFQPLVEAL164 SNIPKPEMST 174 TMAESSLLDL184 LPKEEKLRHY191 FRYLGSLTTP201 TCDEKVVWTV211 FREPIQLHRE 221 QILAFSQKLY230 YDKEQTVSMK242 DNVRPLQQLG252 QRTVIKS
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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 .AG4 or .AG42 or .AG43 or :3AG4;style chemicals stick;color identity;select .A:5 or .A:7 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:123 or .A:141 or .A:143 or .A:197 or .A:198 or .A:199 or .A:200 or .A:206 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
4.283
TYR7
4.444
ASN62
3.378
HIS64
3.615
SER65
3.557
MET67
4.899
LYS91
4.005
GLN92
2.915
HIS94
3.284
HIS96
3.396
GLU106
4.161
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| Ligand Name: N-(2-phenylethyl)-2-(phenylsulfanyl)-5-sulfamoylpyridine-3-carboxamide | Ligand Info | |||||
| Structure Description | Crystal Structure of soluble domain of CA4 in complex with small molecule. | PDB:3F7B | ||||
| Method | X-ray diffraction | Resolution | 2.05 Å | Mutation | No | [1] |
| PDB Sequence |
ESHWCYEVQA
11 ESSNYPCLVP13 VKWGGNCQKD26 RQSPINIVTT36 KAKVDKKLGR46 FFFSGYDKKQ 55 TWTVQNNGHS65 VMMLLENKAS78 ISGGGLPAPY88 QAKQLHLHWS98 DLPYKGSEHS 108 LDGEHFAMEM118 HIVHEKEKGT127 SPEDEIAVLA145 FLVEAGTQVN154 EGFQPLVEAL 164 SNIPKPEMST174 TMAESSLLDL184 LPKEEKLRHY191 FRYLGSLTTP201 TCDEKVVWTV 211 FREPIQLHRE221 QILAFSQKLY230 YDKEQTVSMK242 DNVRPLQQLG252 QRTVIKS |
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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 .AG5 or .AG52 or .AG53 or :3AG5;style chemicals stick;color identity;select .A:5 or .A:7 or .A:62 or .A:64 or .A:65 or .A:67 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:123 or .A:141 or .A:143 or .A:197 or .A:198 or .A:199 or .A:200 or .A:201 or .A:206 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
3.903
TYR7
3.283
ASN62
3.392
HIS64
3.138
SER65
3.441
MET67
3.469
LYS91
3.822
GLN92
3.054
HIS94
3.122
LEU95
4.937
HIS96
3.423
GLU106
4.281
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Thioether benzenesulfonamide inhibitors of carbonic anhydrases II and IV: structure-based drug design, synthesis, and biological evaluation. Bioorg Med Chem. 2010 May 1;18(9):3307-19. | ||||
| REF 2 | Intrinsic thermodynamics of high affinity inhibitor binding to recombinant human carbonic anhydrase IV. Eur Biophys J. 2018 Apr;47(3):271-290. | ||||
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