Target Binding Site Detail

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Target General Information
Ligand General Information
Drug Binding Sites of Target
References
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
CAH2_HUMAN
Ligand General Information  Top
Ligand Name 2,3,5,6-Tetrafluoro-4-[(2-Hydroxyethyl)sulfonyl]benzenesulfonamide Ligand Info
Canonical SMILES C(CS(=O)(=O)C1=C(C(=C(C(=C1F)F)S(=O)(=O)N)F)F)O
InChI 1S/C8H7F4NO5S2/c9-3-5(11)8(20(13,17)18)6(12)4(10)7(3)19(15,16)2-1-14/h14H,1-2H2,(H2,13,17,18)
InChIKey WZGGLNWNBUCLIP-UHFFFAOYSA-N
PubChem Compound ID 71299337
Drug Binding Sites of Target  Top
PDB ID: 4PZH      Crystal structure of human carbonic anhydrase isozyme II with 2,3,5,6-tetrafluoro-4[(2-hydroxyethyl)sulfonyl]benzenesulfonamide
Method X-ray diffraction Resolution 1.06 Å Mutation No [1]
PDB Sequence
HHWGYGKHNG
12
PEHWHKDFPI
22
AKGERQSPVD
32
IDTHTAKYDP
42
SLKPLSVSYD
52

QATSLRILNN
62
GHAFNVEFDD
72
SQDKAVLKGG
82
PLDGTYRLIQ
92
FHFHWGSLDG
102

QGSEHTVDKK
112
KYAAELHLVH
122
WNTKYGDFGK
133
AVQQPDGLAV
143
LGIFLKVGSA
153

KPGLQKVVDV
163
LDSIKTKGKS
173
ADFTNFDPRG
183
LLPESLDYWT
193
YPGSLTTPPL
203

LECVTWIVLK
213
EPISVSSEQV
223
LKFRKLNFNG
233
EGEPEELMVD
243
NWRPAQPLKN
253

RQIKASFK
Residue
Distance (Å)
TRP5
4.240
GLN92
3.423
HIS94
3.218
HIS96
3.298
GLU106
4.201
HIS119
3.366
VAL121
2.927
PHE131
3.412
Residue
Distance (Å)
VAL143
3.930
SER197
4.121
LEU198
3.333
THR199
2.859
THR200
2.783
PRO201
2.793
PRO202
3.519
TRP209
3.646
PDB ID: 6YH4      Crystal structure of chimeric carbonic anhydrase XII with 2,3,5,6-Tetrafluoro-4-(propylthio)benzenesulfonamide
Method X-ray diffraction Resolution 1.30 Å Mutation Yes [2]
PDB Sequence
HWGYGKHNGP
13
EHWHKDFPIA
23
KGERQSPVDI
33
DTHTAKYDPS
43
LKPLSVSYDQ
53

ATSLRILNNG
63
HSFKVEFDDS
73
QDKAVLKGGP
83
LDGTYRLTQF
93
HFHWGSLDGQ
103

GSEHTVDKKK
113
YAAELHLVHW
123
NTKYGDAGKA
134
SQQPDGLAVL
144
GIFLKVGSAK
154

PGLQKVVDVL
164
DSIKTKGKSA
174
DFTNFDPRGL
184
LPESLDYWTY
194
PGSLTTPPLN
204

ECVTWIVLKE
214
PISVSSEQVL
224
KFRKLNFNGE
234
GEPEELMVDN
244
WRPAQPLKNR
254

QIKASFK
Residue
Distance (Å)
ASN62
4.291
LYS67
2.803
GLN92
3.465
HIS94
3.226
HIS96
3.328
GLU106
4.131
HIS119
3.401
VAL121
2.807
SER135
4.716
Residue
Distance (Å)
LEU141
4.469
VAL143
3.854
SER197
4.041
LEU198
3.325
THR199
2.829
THR200
2.593
PRO201
3.436
PRO202
3.598
TRP209
3.530
PDB ID: 7NZX      Crystal structure of chimeric carbonic anhydrase VA with 2,3,5,6-tetrafluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide
Method X-ray diffraction Resolution 1.33 Å Mutation Yes [3]
PDB Sequence
HHWGYGKHNG
12
PEHWHKDFPI
22
AKGERQSPVD
32
IDTHTAKYDP
42
SLKPLSVSYD
52

QATSLRILNT
62
GYLFQVEFDD
72
SQDKAVLKGG
82
PLDGTYRLKQ
92
FHFHWGSLDG
102

QGSEHTVDKK
112
KYAAELHLVH
122
WNTKYGDYGK
132
AVQQPDGLAV
142
LGIFLKVGSA
152

KPGLQKVVDV
162
LDSIKTKGKS
172
ADFTNFDPRG
182
LLPESLDYWT
192
YPGSLTTPPL
202

TECVTWIVLK
212
EPISVSSEQV
222
LKFRKLNFNG
232
EGEPEELMVD
242
NWRPAQPLKN
252

RQIKASFK
Residue
Distance (Å)
GLN67
4.854
LYS91
4.142
GLN92
2.901
HIS94
3.228
HIS96
3.286
GLU106
4.001
HIS119
3.354
VAL121
2.813
TYR130
2.129
VAL134
4.324
Residue
Distance (Å)
LEU140
4.335
VAL142
3.743
SER196
4.052
LEU197
3.341
THR198
2.852
THR199
2.384
PRO200
3.458
PRO201
3.635
VAL206
4.993
TRP208
3.574
References  Top
REF 1 Discovery and characterization of novel selective inhibitors of carbonic anhydrase IX. J Med Chem. 2014 Nov 26;57(22):9435-46.
REF 2 Switching the Inhibitor-Enzyme Recognition Profile via Chimeric Carbonic Anhydrase XII. ChemistryOpen. 2021 May;10(5):567-580.
REF 3 Crystal structure of chimeric carbonic anhydrase VA

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