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 Carborane ethyl-sulfonamide Ligand Info
PubChem Substance ID 438432573
Drug Binding Sites of Target  Top
PDB ID: 6YZJ      Closo-carborane ethyl-sulfonamide in complex with CA IX mimic
Method X-ray diffraction Resolution 1.20 Å Mutation Yes [1]
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
133
VQQPDGLAVL
143
GIFLKVGSAK
153

PGLQKVVDVL
163
DSIKTEGKSA
173
DFTNFDPRGL
183
LPESLDYWTY
193
PGSLTTPPLA
203

ECVTWIVLKE
213
PISVSSEQVL
223
KFRKLNFNGE
233
GEPEELMVDN
243
WRPAQPLKNR
253

QIKASFK
Residue
Distance (Å)
HIS64
4.407
LEU91
4.401
GLN92
3.540
HIS94
3.157
HIS96
3.356
GLU106
4.224
HIS119
3.445
VAL121
3.619
VAL130
4.852
VAL134
4.787
Residue
Distance (Å)
LEU140
4.462
VAL142
3.928
SER196
4.183
LEU197
3.382
THR198
2.860
THR199
3.367
PRO200
4.341
PRO201
4.552
TRP208
3.649
PDB ID: 6YZV      Closo-carborane ethyl-sulfonamide in complex with CA II
Method X-ray diffraction Resolution 1.65 Å Mutation No [1]
PDB Sequence
HHWGYGKHNG
10
PEHWHKDFPI
20
AKGERQSPVD
30
IDTHTAKYDP
40
SLKPLSVSYD
50

QATSLRILNN
60
GHAFNVEFDD
70
SQDKAVLKGG
80
PLDGTYRLIQ
90
FHFHWGSLDG
100

QGSEHTVDKK
110
KYAAELHLVH
120
WNTKYGDFGK
130
AVQQPDGLAV
140
LGIFLKVGSA
150

KPGLQKVVDV
160
LDSIKTKGKS
170
ADFTNFDPRG
180
LLPESLDYWT
190
YPGSLTTPPL
200

LECVTWIVLK
210
EPISVSSEQV
220
LKFRKLNFNG
230
EGEPEELMVD
240
NWRPAQPLKN
250

RQIKASFK
Residue
Distance (Å)
ASN60
4.655
HIS62
4.027
ASN65
4.315
GLN90
3.554
HIS92
3.222
HIS94
3.320
GLU104
4.197
HIS117
3.500
VAL119
3.633
Residue
Distance (Å)
PHE128
3.515
VAL140
4.015
SER194
4.063
LEU195
3.217
THR196
2.782
THR197
3.247
PRO198
4.035
PRO199
4.595
TRP206
3.667
References  Top
REF 1 The structural basis for the selectivity of sulfonamido dicarbaboranes toward cancer-associated carbonic anhydrase IX. J Enzyme Inhib Med Chem. 2020 Dec;35(1):1800-1810.

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