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 4-Flourobenzenesulfonamide Ligand Info
Canonical SMILES C1=CC(=CC=C1F)S(=O)(=O)N
InChI 1S/C6H6FNO2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,(H2,8,9,10)
InChIKey LFLSATHZMYYIAQ-UHFFFAOYSA-N
PubChem Compound ID 120231
Drug Binding Sites of Target  Top
PDB ID: 1IF4      Carbonic Anhydrase II Complexed With 4-fluorobenzenesulfonamide
Method X-ray diffraction Resolution 1.93 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
4.724
HIS94
2.919
HIS96
3.045
GLU106
4.270
HIS119
3.128
VAL121
3.772
PHE131
4.341
Residue
Distance (Å)
VAL143
3.813
SER197
4.373
LEU198
3.554
THR199
3.047
THR200
3.373
TRP209
3.727
PDB ID: 6RKN      Human Carbonic Anhydrase II in complex with a fluorinated Benzenesulfonamide.
Method X-ray diffraction Resolution 0.96 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
3.668
TRP5
2.660
GLY6
4.405
HIS10
3.532
ASN11
3.167
GLY12
4.509
HIS15
2.999
TRP16
2.415
LYS18
3.472
ASP19
2.731
PHE20
3.019
GLN92
3.620
HIS94
2.683
HIS96
3.352
Residue
Distance (Å)
GLU106
4.252
HIS119
3.015
VAL121
3.069
PHE131
3.005
LEU141
4.460
VAL143
2.915
SER197
4.066
LEU198
2.515
THR199
2.186
THR200
3.146
PRO202
4.724
VAL207
4.355
TRP209
2.759
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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