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-[1-(1,1,3-trioxo-2,3-dihydro-1H-1lambda~6~,2-benzothiazol-6-yl)-1H-1,2,3-triazol-4-yl]ethyl beta-L-gulopyranoside Ligand Info
Canonical SMILES C1=CC2=C(C=C1N3C=C(N=N3)CCOC4C(C(C(C(O4)CO)O)O)O)S(=O)(=O)NC2=O
InChI 1S/C17H20N4O9S/c22-7-11-13(23)14(24)15(25)17(30-11)29-4-3-8-6-21(20-18-8)9-1-2-10-12(5-9)31(27,28)19-16(10)26/h1-2,5-6,11,13-15,17,22-25H,3-4,7H2,(H,19,26)/t11-,13+,14-,15-,17-/m0/s1
InChIKey XACYLYKJMUQKEJ-JJPKOIDZSA-N
PubChem Compound ID 164885930
Drug Binding Sites of Target  Top
PDB ID: 7RRE      Carbonic Anhydrase II in complex with Beta-Galactose-2C
Method X-ray diffraction Resolution 1.44 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)
ASN67
4.762
ILE91
3.236
GLN92
2.020
HIS94
2.274
HIS119
3.466
VAL121
2.054
PHE131
1.706
GLY132
2.270
VAL135
2.631
LEU141
3.215
Residue
Distance (Å)
VAL143
2.622
SER197
4.875
LEU198
2.477
THR199
2.369
THR200
1.828
PRO201
4.290
PRO202
2.629
LEU204
3.485
VAL207
3.643
TRP209
3.975
PDB ID: 7RRF      Carbonic Anhydrase IX-mimic in complex with Beta-Galactose_2C
Method X-ray diffraction Resolution 1.45 Å Mutation Yes [2]
PDB Sequence
HWGYGKHNGP
13
EHWHKDFPIA
23
KGERQSPVDI
33
DTHTAKYDPS
43
LKPLSVSYDQ
53

ATSLRILNNG
63
HSFQVTFDDS
73
QDKAVLKGGP
83
LDGTYRLLQF
93
HFHWGSLDGQ
103

GSEHTVDKKK
113
YAAELHLVHW
123
NTKYGDVGKA
134
VQQPDGLAVL
144
GIFLKVGSAK
154

PGLQKVVDVL
164
DSIKTEGKSA
174
DFTNFDPRGL
184
LPESLDYWTY
194
PGSLTTPPLA
204

ECVTWIVLKE
214
PISVSSEQVL
224
KFRKLNFNGE
234
GEPEELMVDN
244
WRPAQPLKNR
254

QIKASFK
Residue
Distance (Å)
THR37
4.545
LYS39
2.336
GLN67
1.521
THR69
3.481
LEU91
1.977
GLN92
2.107
HIS94
2.648
HIS96
2.733
GLU106
4.475
HIS119
2.964
VAL121
2.582
VAL131
2.534
GLY132
4.014
VAL135
2.223
LEU141
2.881
Residue
Distance (Å)
VAL143
2.831
SER197
4.293
LEU198
2.290
THR199
2.245
THR200
2.343
PRO202
4.372
VAL207
4.414
TRP209
3.116
LEU251
3.624
LYS252
3.094
ASN253
2.328
ARG254
2.580
GLN255
2.400
LYS257
4.482
References  Top
REF 1 Inhibition of Carbonic Anhydrase IX and Monocarboxylate Transporters 1 and 4 in breast cancer via novel inhibition with Beta-Galactose 2C
REF 2 Inhibition of Carbonic Anhydrase IX and Monocarboxylate Transporters 1 and 4 in breast cancer via novel inhibition with Beta-Galactose 2C

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