Target Binding Site Detail

Content Navigation (  All   None )                                      
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-Fluorobenzenesulfonamide Ligand Info
Canonical SMILES C1=CC=C(C(=C1)F)S(=O)(=O)N
InChI 1S/C6H6FNO2S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,(H2,8,9,10)
InChIKey WFLBWYLZCQOPCA-UHFFFAOYSA-N
PubChem Compound ID 193663
Drug Binding Sites of Target  Top
PDB ID: 2WEG      Thermodynamic Optimisation of Carbonic Anhydrase Fragment Inhibitors
Method X-ray diffraction Resolution 1.10 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
3.808
HIS94
3.257
HIS96
3.319
GLU106
4.172
HIS119
3.327
VAL121
3.783
PHE131
4.392
Residue
Distance (Å)
VAL143
3.895
SER197
4.067
LEU198
3.313
THR199
2.884
THR200
2.964
PRO201
4.831
TRP209
3.578
PDB ID: 6RIT      Human Carbonic Anhydrase II in complex with 2-Fluorobenzenesulfonamide
Method X-ray diffraction Resolution 1.01 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
3.486
TRP5
2.788
GLY6
4.341
HIS10
3.710
ASN11
3.211
GLY12
4.581
HIS15
2.293
TRP16
2.553
LYS18
3.092
ASP19
2.751
PHE20
3.123
GLN92
3.598
HIS94
2.638
HIS96
3.337
Residue
Distance (Å)
GLU106
4.260
HIS119
3.083
VAL121
3.109
PHE131
3.824
LEU141
4.823
VAL143
2.994
SER197
4.099
LEU198
2.535
THR199
2.261
THR200
2.283
PRO202
4.708
VAL207
4.328
TRP209
2.809
References  Top
REF 1 Thermodynamic optimisation in drug discovery: a case study using carbonic anhydrase inhibitors. ChemMedChem. 2009 Dec;4(12):1985-9.
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.

If You Find Any Error in Data or Bug in Web Service, Please Kindly Report It to Dr. Zhou and Dr. Zhang.