Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T64567 | Target Info | |||
| Target Name | Carbonic anhydrase IX (CA-IX) | ||||
| Synonyms | Renal cell carcinoma-associated antigen G250; RCC-associated antigen G250; PMW1; P54/58N; Membrane antigen MN; MN; G250 antigen (MN/CA IX/G250); G250; Carbonic anhydrase 9; Carbonate dehydratase IX; CAIX | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | CA9 | ||||
| Biochemical Class | Alpha-carbonic anhydrase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | 4-chloranyl-~{N}-(3-oxidanylpropyl)-2-phenylsulfanyl-5-sulfamoyl-benzamide | Ligand Info | |||
| Canonical SMILES | C1=CC=C(C=C1)SC2=CC(=C(C=C2C(=O)NCCCO)S(=O)(=O)N)Cl | ||||
| InChI | 1S/C16H17ClN2O4S2/c17-13-10-14(24-11-5-2-1-3-6-11)12(9-15(13)25(18,22)23)16(21)19-7-4-8-20/h1-3,5-6,9-10,20H,4,7-8H2,(H,19,21)(H2,18,22,23) | ||||
| InChIKey | BMTAXVGCZUSPJX-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 126508087 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 6QN5 Three dimensional structure of human carbonic anhydrase IX in complex with benzenesulfonamide | ||||||
| Method | X-ray diffraction | Resolution | 1.96 Å | Mutation | Yes | [1] |
| PDB Sequence |
WRYGGDPPWP
17 RVSPACAGRF27 QSPVDIRPQL37 AAFSPALRPL47 ELLGFQLPPL54B PELRLRNNGH 64 SVQLTLPPGL77 EMALGPGREY88 RALQLHLHWG98 AAGRPGSEHT108 VEGHRFPAEI 118 HVVHLSTAFA129 RVDEALGRPG139 GLAVLAAFLE149 EGPEENSAYE158 QLLSRLEEIA 168 EEGSETQVPG178 LDISALLPSD188 FSRYFQYEGS197 LTTPPCAQGV207 IWTVFNQTVM 217 LSAKQLHTLS227 DTLWGPGDSR236 LQLNFRATQP246 LNGRVIEASF256 P |
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| PDB ID: 6QUT Three dimensional structure of human carbonic anhydrase IX in complex with benzenesulfonamide | ||||||
| Method | X-ray diffraction | Resolution | 1.96 Å | Mutation | Yes | [1] |
| PDB Sequence |
WRYGGDPPWP
17 RVSPACAGRF27 QSPVDIRPQL37 AAFSPALRPL47 ELLGFQLPPL54B PELRLRNNGH 64 SVQLTLPPGL77 EMALGPGREY88 RALQLHLHWG98 AAGRPGSEHT108 VEGHRFPAEI 118 HVVHLSTAFA129 RVDEALGRPG139 GLAVLAAFLE149 EGPEENSAYE158 QLLSRLEEIA 168 EEGSETQVPG178 LDISALLPSD188 FSRYFQYEGS197 LTTPPCAQGV207 IWTVFNQTVM 217 LSAKQLHTLS227 DTLWGPGDSR236 LQLNFRATQP246 LNGRVIEASF256 P |
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TRP5
4.451
TYR7
4.992
ASN62
3.054
HIS64
3.969
SER65
3.568
GLN67
2.525
LEU91
4.514
GLN92
3.247
HIS94
3.260
HIS96
3.465
GLU106
3.780
HIS119
3.337
|
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Halogenated and di-substituted benzenesulfonamides as selective inhibitors of carbonic anhydrase isoforms. Eur J Med Chem. 2020 Jan 1;185:111825. | ||||
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