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 2,6-difluorobenzenesulfonamide Ligand Info
Canonical SMILES C1=CC(=C(C(=C1)F)S(=O)(=O)N)F
InChI 1S/C6H5F2NO2S/c7-4-2-1-3-5(8)6(4)12(9,10)11/h1-3H,(H2,9,10,11)
InChIKey RVVVGGCOFWWDEL-UHFFFAOYSA-N
PubChem Compound ID 446274
Drug Binding Sites of Target  Top
PDB ID: 1IF5      Carbonic Anhydrase II Complexed With 2,6-difluorobenzenesulfonamide
Method X-ray diffraction Resolution 2.00 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)
GLN92
4.440
HIS94
2.828
HIS96
3.155
GLU106
4.401
HIS119
3.206
VAL121
2.816
Residue
Distance (Å)
VAL143
3.929
SER197
4.362
LEU198
3.383
THR199
2.908
THR200
2.854
TRP209
3.898
PDB ID: 6ROE      Human Carbonic Anhydrase II in complex with fluorinated benzenesulfonamide
Method X-ray diffraction Resolution 0.94 Å Mutation No [2]
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)
HIS4
2.829
TRP5
2.704
GLY6
4.363
HIS10
3.824
ASN11
3.240
GLY12
4.582
HIS15
2.186
TRP16
2.475
LYS18
3.158
ASP19
2.750
PHE20
2.997
GLN92
3.689
HIS94
2.557
HIS96
3.292
Residue
Distance (Å)
GLU106
4.261
HIS119
3.206
VAL121
2.378
PHE131
3.815
LEU141
4.678
VAL143
3.107
SER197
4.140
LEU198
2.513
THR199
2.150
THR200
2.152
PRO201
4.682
PRO202
4.394
VAL207
4.422
TRP209
2.889
References  Top
REF 1 Binding of Fluorine Substituted Benzenesulfonamides to Carbonic Anhydrase II
REF 2 The Influence of Varying Fluorination Patterns on the Thermodynamics and Kinetics of Benzenesulfonamide Binding to Human Carbonic Anhydrase II. Biomolecules. 2020 Mar 27;10(4):509.

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