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-[(1s)-2,3-Dihydro-1h-Inden-1-Ylamino]-3,5,6-Trifluoro-4-[(2-Hydroxyethyl)sulfanyl]benzenesulfonamide Ligand Info
Canonical SMILES C1CC2=CC=CC=C2C1NC3=C(C(=C(C(=C3S(=O)(=O)N)F)F)SCCO)F
InChI 1S/C17H17F3N2O3S2/c18-12-13(19)17(27(21,24)25)15(14(20)16(12)26-8-7-23)22-11-6-5-9-3-1-2-4-10(9)11/h1-4,11,22-23H,5-8H2,(H2,21,24,25)/t11-/m0/s1
InChIKey HYCVHVOZJGSFTR-NSHDSACASA-N
PubChem Compound ID 73776356
Drug Binding Sites of Target  Top
PDB ID: 5DOH      Crystal structure of human carbonic anhydrase isozyme II with 2-[(1S)-2,3-Dihydro-1H-inden-1-ylamino]-3,5,6-trifluoro-4-[(2-hydroxyethyl)thio]benzenesulfonamide
Method X-ray diffraction Resolution 1.05 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)
TRP5
3.883
TYR7
3.137
ASN62
3.971
HIS64
2.918
ALA65
3.216
ASN67
4.292
ILE91
4.177
GLN92
3.281
HIS94
2.441
PHE95
4.049
HIS96
2.623
GLU106
4.319
Residue
Distance (Å)
HIS119
3.323
VAL121
3.237
PHE131
3.352
LEU141
3.465
VAL143
3.990
LEU198
3.044
THR199
2.600
THR200
3.284
VAL207
4.850
TRP209
3.813
ASN244
4.132
PDB ID: 6RMX      Human Carbonic anhydrase II mutant T199V bound by 2-[(1S)-2,3-Dihydro-1H-inden-1-ylamino]-3,5,6-trifluoro-4-[(2-hydroxyethyl)thio]benzenesulfonamide
Method X-ray diffraction Resolution 1.60 Å Mutation Yes [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
PGSLTVPPLL
204

ECVTWIVLKE
214
PISVSSEQVL
224
KFRKLNFNGE
234
GEPEELMVDN
244
WRPAQPLKNR
254

QIKASFK
Residue
Distance (Å)
TRP5
4.000
TYR7
3.888
ASN62
3.269
HIS64
3.780
ALA65
4.337
ASN67
3.730
GLN92
3.005
HIS94
3.330
HIS96
2.852
GLU106
3.843
HIS119
3.142
VAL121
3.734
Residue
Distance (Å)
PHE131
2.478
VAL135
4.845
LEU141
4.686
VAL143
4.594
SER197
4.999
LEU198
3.272
THR199
2.680
VAL200
3.185
PRO201
3.858
PRO202
3.647
TRP209
4.657
References  Top
REF 1 Intrinsic Thermodynamics and Structures of 2,4- and 3,4-Substituted Fluorinated Benzenesulfonamides Binding to Carbonic Anhydrases. ChemMedChem. 2017 Jan 20;12(2):161-176.
REF 2 Human Carbonic anhydrase II mutant T199V bound by 2-[(1S)-2,3-Dihydro-1H-inden-1-ylamino]-3,5,6-trifluoro-4-[(2-hydroxyethyl)thio]benzenesulfonamide

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