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 | S-(Methylmercury)-L-Cysteine | Ligand Info | |||
| Canonical SMILES | C[Hg]SCC(C(=O)O)N | ||||
| InChI | 1S/C3H7NO2S.CH3.Hg/c4-2(1-7)3(5)6;;/h2,7H,1,4H2,(H,5,6);1H3;/q;;+1/p-1/t2-;;/m1../s1 | ||||
| InChIKey | OMYFBIZVJYGJJA-YBBRRFGFSA-M | ||||
| PubChem Compound ID | 46936479 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 2FOU Human Carbonic Anhydrase II complexed with two-prong inhibitors | ||||||
| Method | X-ray diffraction | Resolution | 0.99 Å | Mutation | Yes | [1] |
| PDB Sequence |
MSHHWGYGKH
10 NGPEHWHKDF20 PIAKGERQSP30 VDIDTHTAKY40 DPSLKPLSVS50 YDQATSLRIL 60 NNGHAFNVEF70 DDSQDKAVLK80 GGPLDGTYRL90 IQFHFHWGSL100 DGQGSEHTVD 110 KKKYAAELHL120 VHWNTKYGDF131 GKAVQQPDGL141 AVLGIFLKVG151 SAKPGLQKVV 161 DVLDSIKTKG171 KSADFTNFDP181 RGLLPESLDY191 WTYPGSLTTP201 PLLEVTWIVL 212 KEPISVSSEQ222 VLKFRKLNFN232 GEGEPEELMV242 DNWRPAQPLK252 NRQIKASFK |
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| PDB ID: 2NNO Structure of inhibitor binding to Carbonic Anhydrase II | ||||||
| Method | X-ray diffraction | Resolution | 1.01 Å | Mutation | No | [2] |
| PDB Sequence |
SHHWGYGKHN
11 GPEHWHKDFP21 IAKGERQSPV31 DIDTHTAKYD41 PSLKPLSVSY51 DQATSLRILN 61 NGHAFNVEFD71 DSQDKAVLKG81 GPLDGTYRLI91 QFHFHWGSLD101 GQGSEHTVDK 111 KKYAAELHLV121 HWNTKYGDFG132 KAVQQPDGLA142 VLGIFLKVGS152 AKPGLQKVVD 162 VLDSIKTKGK172 SADFTNFDPR182 GLLPESLDYW192 TYPGSLTTPP202 LLEVTWIVLK 213 EPISVSSEQV223 LKFRKLNFNG233 EGEPEELMVD243 NWRPAQPLKN253 RQIKASFK |
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| PDB ID: 2NNS Structure of inhibitor binding to Carbonic Anhydrase II | ||||||
| Method | X-ray diffraction | Resolution | 1.03 Å | Mutation | No | [2] |
| PDB Sequence |
SHHWGYGKHN
11 GPEHWHKDFP21 IAKGERQSPV31 DIDTHTAKYD41 PSLKPLSVSY51 DQATSLRILN 61 NGHAFNVEFD71 DSQDKAVLKG81 GPLDGTYRLI91 QFHFHWGSLD101 GQGSEHTVDK 111 KKYAAELHLV121 HWNTKYGDFG132 KAVQQPDGLA142 VLGIFLKVGS152 AKPGLQKVVD 162 VLDSIKTKGK172 SADFTNFDPR182 GLLPESLDYW192 TYPGSLTTPP202 LLEVTWIVLK 213 EPISVSSEQV223 LKFRKLNFNG233 EGEPEELMVD243 NWRPAQPLKN253 RQIKASFK |
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| PDB ID: 2FOS Human Carbonic Anhydrase II complexed with two-prong inhibitors | ||||||
| Method | X-ray diffraction | Resolution | 1.10 Å | Mutation | Yes | [1] |
| PDB Sequence |
SHHWGYGKHN
11 GPEHWHKDFP21 IAKGERQSPV31 DIDTHTAKYD41 PSLKPLSVSY51 DQATSLRILN 61 NGHAFNVEFD71 DSQDKAVLKG81 GPLDGTYRLI91 QFHFHWGSLD101 GQGSEHTVDK 111 KKYAAELHLV121 HWNTKYGDFG132 KAVQQPDGLA142 VLGIFLKVGS152 AKPGLQKVVD 162 VLDSIKTKGK172 SADFTNFDPR182 GLLPESLDYW192 TYPGSLTTPP202 LLEVTWIVLK 213 EPISVSSEQV223 LKFRKLNFNG233 EGEPEELMVD243 NWRPAQPLKN253 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 .CMH or .CMH2 or .CMH3 or :3CMH;style chemicals stick;color identity;select .A:27 or .A:134 or .A:135 or .A:136 or .A:137 or .A:138 or .A:139 or .A:140 or .A:141 or .A:196 or .A:197 or .A:204 or .A:205 or .A:207 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: 2NNV Structure of inhibitor binding to Carbonic Anhydrase II | ||||||
| Method | X-ray diffraction | Resolution | 1.10 Å | Mutation | No | [2] |
| PDB Sequence |
SHHWGYGKHN
11 GPEHWHKDFP21 IAKGERQSPV31 DIDTHTAKYD41 PSLKPLSVSY51 DQATSLRILN 61 NGHAFNVEFD71 DSQDKAVLKG81 GPLDGTYRLI91 QFHFHWGSLD101 GQGSEHTVDK 111 KKYAAELHLV121 HWNTKYGDFG132 KAVQQPDGLA142 VLGIFLKVGS152 AKPGLQKVVD 162 VLDSIKTKGK172 SADFTNFDPR182 GLLPESLDYW192 TYPGSLTTPP202 LLEVTWIVLK 213 EPISVSSEQV223 LKFRKLNFNG233 EGEPEELMVD243 NWRPAQPLKN253 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 .CMH or .CMH2 or .CMH3 or :3CMH;style chemicals stick;color identity;select .A:27 or .A:134 or .A:135 or .A:136 or .A:137 or .A:138 or .A:139 or .A:140 or .A:141 or .A:196 or .A:197 or .A:204 or .A:205 or .A:207 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: 2FOV Human Carbonic Anhydrase II complexed with two-prong inhibitors | ||||||
| Method | X-ray diffraction | Resolution | 1.15 Å | Mutation | Yes | [1] |
| PDB Sequence |
SHHWGYGKHN
11 GPEHWHKDFP21 IAKGERQSPV31 DIDTHTAKYD41 PSLKPLSVSY51 DQATSLRILN 61 NGHAFNVEFD71 DSQDKAVLKG81 GPLDGTYRLI91 QFHFHWGSLD101 GQGSEHTVDK 111 KKYAAELHLV121 HWNTKYGDFG132 KAVQQPDGLA142 VLGIFLKVGS152 AKPGLQKVVD 162 VLDSIKTKGK172 SADFTNFDPR182 GLLPESLDYW192 TYPGSLTTPP202 LLEVTWIVLK 213 EPISVSSEQV223 LKFRKLNFNG233 EGEPEELMVD243 NWRPAQPLKN253 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 .CMH or .CMH2 or .CMH3 or :3CMH;style chemicals stick;color identity;select .A:27 or .A:134 or .A:135 or .A:136 or .A:137 or .A:138 or .A:139 or .A:140 or .A:141 or .A:196 or .A:197 or .A:204 or .A:205 or .A:207 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: 2NNG Structure of inhibitor binding to Carbonic Anhydrase II | ||||||
| Method | X-ray diffraction | Resolution | 1.20 Å | Mutation | No | [2] |
| PDB Sequence |
HHWGYGKHNG
12 PEHWHKDFPI22 AKGERQSPVD32 IDTHTAKYDP42 SLKPLSVSYD52 QATSLRILNN 62 GHAFNVEFDD72 SQDKAVLKGG82 PLDGTYRLIQ92 FHFHWGSLDG102 QGSEHTVDKK 112 KYAAELHLVH122 WNTKYGDFGK133 AVQQPDGLAV143 LGIFLKVGSA153 KPGLQKVVDV 163 LDSIKTKGKS173 ADFTNFDPRG183 LLPESLDYWT193 YPGSLTTPPL203 LEVTWIVLKE 214 PISVSSEQVL224 KFRKLNFNGE234 GEPEELMVDN244 WRPAQPLKNR254 QIKASFK |
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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 .CMH or .CMH2 or .CMH3 or :3CMH;style chemicals stick;color identity;select .A:27 or .A:134 or .A:135 or .A:136 or .A:137 or .A:138 or .A:139 or .A:140 or .A:141 or .A:196 or .A:197 or .A:204 or .A:205 or .A:207 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: 2FOQ Human Carbonic Anhydrase II complexed with two-prong inhibitors | ||||||
| Method | X-ray diffraction | Resolution | 1.25 Å | Mutation | Yes | [1] |
| 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 EVTWIVLKEP 215 ISVSSEQVLK225 FRKLNFNGEG235 EPEELMVDNW245 RPAQPLKNRQ255 IKASFK |
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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 .CMH or .CMH2 or .CMH3 or :3CMH;style chemicals stick;color identity;select .A:27 or .A:134 or .A:135 or .A:136 or .A:137 or .A:138 or .A:139 or .A:140 or .A:141 or .A:196 or .A:197 or .A:204 or .A:205 or .A:207 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 | 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 2 | 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. | ||||
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