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 Acesulfame Ligand Info
Canonical SMILES CC1=CC(=O)NS(=O)(=O)O1
InChI 1S/C4H5NO4S/c1-3-2-4(6)5-10(7,8)9-3/h2H,1H3,(H,5,6)
InChIKey YGCFIWIQZPHFLU-UHFFFAOYSA-N
PubChem Compound ID 36573
Drug Binding Sites of Target  Top
PDB ID: 5WG7      Human Carbonic Anhydrase II complexed with AceK
Method X-ray diffraction Resolution 1.45 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)
GLY6
3.366
TYR7
2.798
GLY8
2.769
LYS9
4.359
ASN11
3.537
GLN92
2.955
HIS94
3.425
GLY102
3.506
GLN103
4.969
ASP110
4.143
LYS111
2.879
LYS112
3.547
LYS113
2.553
HIS119
3.596
VAL121
3.238
PHE131
2.937
VAL135
4.144
LEU141
3.923
VAL143
3.409
VAL161
4.709
LEU164
2.770
Residue
Distance (Å)
ASP165
3.318
ILE167
4.996
LYS168
3.271
SER197
4.505
LEU198
2.939
THR199
2.775
THR200
2.616
PRO201
3.787
PRO202
3.014
LEU204
4.371
VAL207
4.066
TRP209
3.982
LYS225
2.598
PHE226
4.499
LYS228
2.822
LEU229
2.673
ASN230
4.809
PHE231
2.669
GLU239
3.061
LEU240
4.685
VAL242
4.904
PDB ID: 5WGP      Human Carbonic Anhydrase IX-mimic complexed with AceK
Method X-ray diffraction Resolution 1.53 Å Mutation No [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)
GLY6
3.350
TYR7
2.674
GLY8
2.625
LYS9
4.640
ASN11
4.200
GLN92
3.245
HIS94
2.902
HIS96
2.910
GLU106
3.885
HIS119
2.710
VAL121
3.577
LEU141
4.617
VAL143
3.395
VAL161
4.808
LEU164
2.760
ASP165
3.381
ILE167
4.946
Residue
Distance (Å)
LYS168
3.454
SER197
4.205
LEU198
3.272
THR199
2.809
THR200
2.530
TRP209
3.510
LYS225
2.947
PHE226
4.468
LYS228
2.899
LEU229
2.736
ASN230
4.793
PHE231
3.400
ASN232
4.685
GLU239
3.592
LEU240
4.558
VAL242
4.812
References  Top
REF 1 Seriously Sweet: Acesulfame K Exhibits Selective Inhibition Using Alternative Binding Modes in Carbonic Anhydrase Isoforms. J Med Chem. 2018 Feb 8;61(3):1176-1181.

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