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 1,3-Thiazole-2-Sulfonamide Ligand Info
Canonical SMILES C1=CSC(=N1)S(=O)(=O)N
InChI 1S/C3H4N2O2S2/c4-9(6,7)3-5-1-2-8-3/h1-2H,(H2,4,6,7)
InChIKey WKXVETMYCFRGET-UHFFFAOYSA-N
PubChem Compound ID 21956330
Drug Binding Sites of Target  Top
PDB ID: 5JGT      Human carbonic anhydrase II (F131Y/L198A) complexed with 1,3-thiazole-2-sulfonamide
Method X-ray diffraction Resolution 1.10 Å Mutation No [1]
PDB Sequence
AHHWGYGKHN
11
GPEHWHKDFP
21
IAKGERQSPV
31
DIDTHTAKYD
41
PSLKPLSVSY
51

DQATSLRILN
61
NGHAFNVEFD
71
DSQDKAVLKG
81
GPLDGTYRLI
91
QFHFHWGSLD
101

GQGSEHTVDK
111
KKYAAELHLV
121
HWNTKYGDYG
131
KAVQQPDGLA
141
VLGIFLKVGS
151

AKPGLQKVVD
161
VLDSIKTKGK
171
SADFTNFDPR
181
GLLPESLDYW
191
TYPGSATTPP
201

LLECVTWIVL
211
KEPISVSSEQ
221
VLKFRKLNFN
231
GEGEPEELMV
241
DNWRPAQPLK
251

NRQIKASFK
Residue
Distance (Å)
HIS4
3.317
TRP5
2.756
GLY6
3.745
HIS10
3.162
ASN11
2.622
GLY12
3.859
HIS15
2.691
TRP16
1.584
LYS18
3.221
ASP19
2.733
PHE20
3.303
GLN92
4.028
HIS94
2.730
HIS96
2.546
GLU106
3.608
Residue
Distance (Å)
HIS119
2.713
VAL121
2.954
TYR130
2.345
VAL134
4.726
LEU140
3.587
VAL142
2.920
SER196
4.058
ALA197
2.508
THR198
2.388
THR199
3.202
PRO200
4.965
PRO201
4.580
VAL206
4.142
TRP208
2.539
PDB ID: 3S77      The origin of the hydrophobic effect in the molecular recognition of arylsulfonamides by carbonic anhydrase
Method X-ray diffraction Resolution 1.86 Å Mutation No [2]
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)
HIS4
3.891
TRP5
3.441
GLY6
4.847
HIS10
3.295
ASN11
3.437
GLY12
4.526
HIS15
3.153
TRP16
3.305
LYS18
4.271
ASP19
2.729
PHE20
4.219
GLN92
3.779
Residue
Distance (Å)
HIS94
3.351
HIS96
3.371
GLU106
4.132
HIS119
3.571
VAL121
3.857
PHE131
4.565
VAL143
3.779
SER197
4.041
LEU198
3.493
THR199
2.780
THR200
3.197
TRP209
3.442
References  Top
REF 1 Water-Restructuring Mutations Can Reverse the Thermodynamic Signature of Ligand Binding to Human Carbonic Anhydrase. Angew Chem Int Ed Engl. 2017 Mar 27;56(14):3833-3837.
REF 2 Mechanism of the hydrophobic effect in the biomolecular recognition of arylsulfonamides by carbonic anhydrase. Proc Natl Acad Sci U S A. 2011 Nov 1;108(44):17889-94.

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