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 3-[(1s)-2,3-Dihydro-1h-Inden-1-Ylamino]-2,5,6-Trifluoro-4-[(2-Hydroxyethyl)sulfonyl]benzenesulfonamide Ligand Info
Canonical SMILES C1CC2=CC=CC=C2C1NC3=C(C(=C(C(=C3S(=O)(=O)CCO)F)F)S(=O)(=O)N)F
InChI 1S/C17H17F3N2O5S2/c18-12-13(19)17(28(24,25)8-7-23)15(14(20)16(12)29(21,26)27)22-11-6-5-9-3-1-2-4-10(9)11/h1-4,11,22-23H,5-8H2,(H2,21,26,27)/t11-/m0/s1
InChIKey WMOJSIMFSAOOLP-NSHDSACASA-N
PubChem Compound ID 73774788
Drug Binding Sites of Target  Top
PDB ID: 5DRS      Crystal structure of human carbonic anhydraseisozyme II with 3-[(1S)-2,3-Dihydro-1H-inden-1-ylamino]-2,5,6-trifluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide
Method X-ray diffraction Resolution 1.10 Å Mutation No [1]
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)
ASN62
3.568
ASN67
3.002
ILE91
4.044
GLN92
2.232
HIS94
3.093
HIS96
3.324
GLU106
4.354
HIS119
3.338
VAL121
2.849
PHE131
3.011
Residue
Distance (Å)
LEU141
4.930
VAL143
3.754
SER197
4.161
LEU198
3.212
THR199
2.937
THR200
2.546
PRO201
3.292
PRO202
3.255
LEU203
4.962
TRP209
3.709
PDB ID: 6YH7      Crystal structure of chimeric carbonic anhydrase XII with 3-[(1S)-2,3-Dihydro-1H-inden-1-ylamino]-2,5,6-trifluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide
Method X-ray diffraction Resolution 1.12 Å Mutation Yes [2]
PDB Sequence
HWGYGKHNGP
13
EHWHKDFPIA
23
KGERQSPVDI
33
DTHTAKYDPS
43
LKPLSVSYDQ
53

ATSLRILNNG
63
HSFKVEFDDS
73
QDKAVLKGGP
83
LDGTYRLTQF
93
HFHWGSLDGQ
103

GSEHTVDKKK
113
YAAELHLVHW
123
NTKYGDAGKA
134
SQQPDGLAVL
144
GIFLKVGSAK
154

PGLQKVVDVL
164
DSIKTKGKSA
174
DFTNFDPRGL
184
LPESLDYWTY
194
PGSLTTPPLN
204

ECVTWIVLKE
214
PISVSSEQVL
224
KFRKLNFNGE
234
GEPEELMVDN
244
WRPAQPLKNR
254

QIKASFK
Residue
Distance (Å)
TRP5
4.145
TYR7
4.973
ASN62
2.932
HIS64
4.628
SER65
4.755
LYS67
3.071
THR91
4.840
GLN92
3.678
HIS94
3.072
HIS96
3.161
GLU106
3.931
HIS119
3.240
VAL121
3.597
ALA131
3.526
GLY132
4.688
SER135
3.602
LEU141
3.635
Residue
Distance (Å)
VAL143
4.122
PRO155
3.369
GLY156
3.198
LYS159
3.817
ASN178
4.181
PHE179
3.183
ASP180
2.681
PRO181
4.728
ARG182
3.502
GLY183
3.413
SER197
4.574
LEU198
3.188
THR199
2.794
THR200
2.463
PRO201
2.631
PRO202
4.041
TRP209
4.488
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 Switching the Inhibitor-Enzyme Recognition Profile via Chimeric Carbonic Anhydrase XII. ChemistryOpen. 2021 May;10(5):567-580.

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