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 | N-[[3-(4-formamidobutoxy)phenyl]methyl]-4-sulfamoylbenzamide | Ligand Info | |||
| Canonical SMILES | C1=CC(=CC(=C1)OCCCCNC=O)CNC(=O)C2=CC=C(C=C2)S(=O)(=O)N | ||||
| InChI | 1S/C19H23N3O5S/c20-28(25,26)18-8-6-16(7-9-18)19(24)22-13-15-4-3-5-17(12-15)27-11-2-1-10-21-14-23/h3-9,12,14H,1-2,10-11,13H2,(H,21,23)(H,22,24)(H2,20,25,26) | ||||
| InChIKey | ASGCSQAUBAMMLK-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 137348465 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 5L6K Crystal Structure of Human Carbonic Anhydrase II in Complex with a Quinoline Oligoamide Foldamer | ||||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [1] |
| PDB Sequence |
SHHWGYGKHN
11 GPEHWHKDFP21 IAKGERQSPV31 DIDTHTAKYD41 PSLKPLSVSY51 DQATSLRILN 61 NGHAFNVEFD71 DSQDKAVLKG81 GPLDGTYRLI91 QFHFHWGSLD101 GQGSEHTVDK 111 KKYAAELHLV121 HWNTKYGDFG131 KAVQQPDGLA141 VLGIFLKVGS151 AKPGLQKVVD 161 VLDSIKTKGK171 SADFTNFDPR181 GLLPESLDYW191 TYPGSLTTPP201 LLECVTWIVL 211 KEPISVSSEQ221 VLKFRKLNFN231 GEGEPEELMV241 DNWRPAQPLK251 NRQIKASFK |
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| PDB ID: 5L3O Crystal Structure of Human Carbonic Anhydrase II in Complex with a Quinoline Oligoamide Foldamer | ||||||
| Method | X-ray diffraction | Resolution | 1.98 Å | Mutation | No | [1] |
| PDB Sequence |
SHHWGYGKHN
11 GPEHWHKDFP21 IAKGERQSPV31 DIDTHTAKYD41 PSLKPLSVSY51 DQATSLRILN 61 NGHAFNVEFD71 DSQDKAVLKG81 GPLDGTYRLI91 QFHFHWGSLD101 GQGSEHTVDK 111 KKYAAELHLV121 HWNTKYGDFG131 KAVQQPDGLA141 VLGIFLKVGS151 AKPGLQKVVD 161 VLDSIKTKGK171 SADFTNFDPR181 GLLPESLDYW191 TYPGSLTTPP201 LLECVTWIVL 211 KEPISVSSEQ221 VLKFRKLNFN231 GEGEPEELMV241 DNWRPAQPLK251 NRQIKASFK |
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| PDB ID: 5L70 CRYSTAL STRUCTURE OF HUMAN CARBONIC ANHYDRASE II IN COMPLEX WITH A QUINOLINE OLIGOAMIDE FOLDAMER | ||||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [2] |
| 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 YPGSLTTPPL202 LECVTWIVLK 212 EPISVSSEQV222 LKFRKLNFNG232 EGEPEELMVD242 NWRPAQPLKN252 RQIKASFK |
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| PDB ID: 5L6T CRYSTAL STRUCTURE OF HUMAN CARBONIC ANHYDRASE II IN COMPLEX WITH A QUINOLINE OLIGOAMIDE FOLDAMER | ||||||
| Method | X-ray diffraction | Resolution | 2.65 Å | Mutation | No | [3] |
| 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 YPGSLTTPPL202 LECVTWIVLK 212 EPISVSSEQV222 LKFRKLNFNG232 EGEPEELMVD242 NWRPAQPLKN252 RQIKASFK |
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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 .6H0 or .6H02 or .6H03 or :36H0;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:130 or .A:131 or .A:134 or .A:140 or .A:142 or .A:196 or .A:197 or .A:198 or .A:199 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
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| PDB ID: 5L9E CRYSTAL STRUCTURE OF HUMAN CARBONIC ANHYDRASE II IN COMPLEX WITH A QUINOLINE OLIGOAMIDE FOLDAMER | ||||||
| Method | X-ray diffraction | Resolution | 2.90 Å | Mutation | No | [4] |
| PDB Sequence |
SHHWGYGKHN
11 GPEHWHKDFP21 IAKGERQSPV31 DIDTHTAKYD41 PSLKPLSVSY51 DQATSLRILN 61 NGHAFNVEFD71 DSQDKAVLKG81 GPLDGTYRLI91 QFHFHWGSLD101 GQGSEHTVDK 111 KKYAAELHLV121 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 .6H0 or .6H02 or .6H03 or :36H0;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:130 or .A:134 or .A:140 or .A:142 or .A:196 or .A:197 or .A:198 or .A:199 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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| PDB ID: 5LVS Self-assembled protein-aromatic foldamer complexes with 2:3 and 2:2:1 stoichiometries | ||||||
| Method | X-ray diffraction | Resolution | 1.42 Å | Mutation | No | [1] |
| PDB Sequence |
SHHWGYGKHN
11 GPEHWHKDFP21 IAKGERQSPV31 DIDTHTAKYD41 PSLKPLSVSY51 DQATSLRILN 61 NGHAFNVEFD71 DSQDKAVLKG81 GPLDGTYRLI91 QFHFHWGSLD101 GQGSEHTVDK 111 KKYAAELHLV121 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 .6H0 or .6H02 or .6H03 or :36H0;style chemicals stick;color identity;select .A:20 or .A:92 or .A:94 or .A:96 or .A:106 or .A:119 or .A:121 or .A:130 or .A:134 or .A:140 or .A:142 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
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Self-Assembled Protein-Aromatic Foldamer Complexes with 2:3 and 2:2:1 Stoichiometries. J Am Chem Soc. 2017 Mar 1;139(8):2928-2931. | ||||
| REF 2 | CRYSTAL STRUCTURE OF HUMAN CARBONIC ANHYDRASE II IN COMPLEX WITH A QUINOLINE OLIGOAMIDE FOLDAMER | ||||
| REF 3 | CRYSTAL STRUCTURE OF HUMAN CARBONIC ANHYDRASE II IN COMPLEX WITH A QUINOLINE OLIGOAMIDE FOLDAMER | ||||
| REF 4 | CRYSTAL STRUCTURE OF HUMAN CARBONIC ANHYDRASE II IN COMPLEX WITH A QUINOLINE OLIGOAMIDE FOLDAMER | ||||
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