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 closo-pentyl-sulfonamide Ligand Info
PubChem Substance ID 438432575
Drug Binding Sites of Target  Top
PDB ID: 6YZK      Carborane closo-pentyl-sulfonamide in complex with CA IX mimic
Method X-ray diffraction Resolution 0.99 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)
LEU91
4.285
GLN92
4.278
HIS94
3.131
HIS96
3.316
GLU106
4.128
HIS119
3.325
VAL121
3.606
VAL130
4.083
VAL134
3.698
Residue
Distance (Å)
LEU140
4.829
VAL142
4.066
SER196
4.211
LEU197
3.339
THR198
2.818
THR199
3.278
PRO200
4.698
PRO201
3.979
TRP208
3.680
PDB ID: 6YZS      Carborane closo-pentyl-sulfonamide in complex with CA II
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
132
AVQQPDGLAV
142
LGIFLKVGSA
152

KPGLQKVVDV
162
LDSIKTKGKS
172
ADFTNFDPRG
182
LLPESLDYWT
192
YPGSLTTPPL
202

LECVTWIVLK
212
EPISVSSEQV
222
LKFRKLNFNG
232
EGEPEELMVD
242
NWRPAQPLKN
252

RQIKASFK
Residue
Distance (Å)
GLN92
4.368
HIS94
3.220
HIS96
3.310
GLU106
4.278
HIS119
3.429
VAL121
3.770
PHE130
2.741
VAL134
4.488
Residue
Distance (Å)
VAL142
3.882
SER196
4.183
LEU197
3.358
THR198
2.859
THR199
3.508
PRO200
4.127
PRO201
3.311
TRP208
3.707
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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