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 5,7-dimethyl-1lambda~6~,2,4-benzothiadiazine-1,1,3(2H,4H)-trione Ligand Info
Canonical SMILES CC1=CC(=C2C(=C1)S(=O)(=O)NC(=O)N2)C
InChI 1S/C9H10N2O3S/c1-5-3-6(2)8-7(4-5)15(13,14)11-9(12)10-8/h3-4H,1-2H3,(H2,10,11,12)
InChIKey OLDBDPLNTRFOOO-UHFFFAOYSA-N
PubChem Compound ID 82080973
Drug Binding Sites of Target  Top
PDB ID: 6UGN      Human Carbonic Anhydrase 2 complexed with SB4-205
Method X-ray diffraction Resolution 1.41 Å Mutation No [1]
PDB Sequence
HWGYGKHNGP
13
EHWHKDFPIA
23
KGERQSPVDI
33
DTHTAKYDPS
43
LKPLSVSYDQ
53

ATSLRILNNG
63
HAFNVEFDDS
73
QDKAVLKGGP
83
LDGTYRLIQF
93
HFHWGSLDGQ
103

GSEHTVDKKK
113
YAAELHLVHW
123
NTKYGDFGKA
134
VQQPDGLAVL
144
GIFLKVGSAK
154

PGLQKVVDVL
164
DSIKTKGKSA
174
DFTNFDPRGL
184
LPESLDYWTY
194
PGSLTTPPLL
204

ECVTWIVLKE
214
PISVSSEQVL
224
KFRKLNFNGE
234
GEPEELMVDN
244
WRPAQPLKNR
254

QIKASFK
Residue
Distance (Å)
TRP5
4.967
TYR7
4.580
ASN62
4.915
GLN92
4.471
HIS94
2.717
HIS96
2.244
GLU106
4.533
HIS119
3.008
VAL121
2.397
LYS127
2.264
TYR128
2.392
PHE131
2.099
LYS133
1.906
Residue
Distance (Å)
VAL135
3.408
GLN137
3.144
LEU141
2.071
VAL143
2.954
SER197
4.128
LEU198
2.322
THR199
2.302
THR200
2.173
PRO201
3.433
PRO202
3.661
CYS206
4.454
VAL207
4.348
TRP209
2.866
PDB ID: 6UGO      Human Carbonic Anhydrase IX-mimic complexed with SB4-205
Method X-ray diffraction Resolution 1.46 Å Mutation Yes [1]
PDB Sequence
HWGYGKHNGP
13
EHWHKDFPIA
23
KGERQSPVDI
33
DTHTAKYDPS
43
LKPLSVSYDQ
53

ATSLRILNNG
63
HSFQVTFDDS
73
QDKAVLKGGP
83
LDGTYRLLQF
93
HFHWGSLDGQ
103

GSEHTVDKKK
113
YAAELHLVHW
123
NTKYGDVGKA
134
VQQPDGLAVL
144
GIFLKVGSAK
154

PGLQKVVDVL
164
DSIKTEGKSA
174
DFTNFDPRGL
184
LPESLDYWTY
194
PGSLTTPPLA
204

ECVTWIVLKE
214
PISVSSEQVL
224
KFRKLNFNGE
234
GEPEELMVDN
244
WRPAQPLKNR
254

QIKASFK
Residue
Distance (Å)
TRP5
4.937
GLY6
2.867
TYR7
2.083
GLY8
2.674
LYS9
4.182
ASN11
2.886
ASN62
3.225
GLY63
4.851
GLN67
2.372
LEU91
2.919
GLN92
2.011
HIS94
2.628
HIS96
2.284
GLU106
4.436
HIS119
3.036
VAL121
2.231
VAL131
2.600
GLY132
3.051
Residue
Distance (Å)
VAL135
2.181
LEU141
1.915
VAL143
2.855
SER197
4.230
LEU198
2.522
THR199
2.336
THR200
2.013
PRO201
3.257
PRO202
2.913
LEU203
4.939
CYS206
4.527
VAL207
4.306
TRP209
2.945
PHE231
2.984
ASN232
4.929
GLU239
2.972
LEU240
4.881
References  Top
REF 1 A Sweet Combination: Developing Saccharin and Acesulfame K Structures for Selectively Targeting the Tumor-Associated Carbonic Anhydrases IX and XII. J Med Chem. 2020 Jan 9;63(1):321-333.

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