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 nido-hexyl-sulfonamide Ligand Info
PubChem Substance ID 438432603
Drug Binding Sites of Target  Top
PDB ID: 6YZX      Carborane nido-hexyl-sulfonamide in complex with CA II
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
133
VQQPDGLAVL
143
GIFLKVGSAK
153

PGLQKVVDVL
163
DSIKTKGKSA
173
DFTNFDPRGL
183
LPESLDYWTY
193
PGSLTTPPLL
203

ECVTWIVLKE
213
PISVSSEQVL
223
KFRKLNFNGE
233
GEPEELMVDN
243
WRPAQPLKNR
253

QIKASFK
Residue
Distance (Å)
GLN92
3.828
HIS94
3.287
HIS96
3.387
GLU106
4.219
HIS119
3.350
VAL121
3.688
PHE130
3.118
VAL134
4.124
LEU140
4.717
Residue
Distance (Å)
VAL142
3.826
SER196
4.066
LEU197
3.374
THR198
2.761
THR199
3.932
PRO200
4.520
PRO201
3.392
LEU203
4.757
TRP208
3.528
PDB ID: 6YZP      Carborane nido-hexyl-sulfonamide in complex with CA IX mimic
Method X-ray diffraction Resolution 1.35 Å Mutation Yes [1]
PDB Sequence
HHWGYGKHNG
12
PEHWHKDFPI
22
AKGERQSPVD
32
IDTHTAKYDP
42
SLKPLSVSYD
52

QATSLRILNN
62
GHSFQVTFDD
72
SQDKAVLKGG
82
PLDGTYRLLQ
92
FHFHWGSLDG
102

QGSEHTVDKK
112
KYAAELHLVH
122
WNTKYGDVGK
132
AVQQPDGLAV
142
LGIFLKVGSA
152

KPGLQKVVDV
162
LDSIKTEGKS
172
ADFTNFDPRG
182
LLPESLDYWT
192
YPGSLTTPPL
202

AECVTWIVLK
212
EPISVSSEQV
222
LKFRKLNFNG
232
EGEPEELMVD
242
NWRPAQPLKN
252

RQIKASFK
Residue
Distance (Å)
GLN92
4.499
HIS94
3.199
HIS96
3.497
GLU106
4.245
HIS119
3.488
VAL121
3.664
VAL130
3.983
GLY131
4.382
VAL134
3.944
Residue
Distance (Å)
LEU140
4.377
VAL142
3.838
SER196
4.197
LEU197
3.411
THR198
2.815
THR199
3.840
PRO201
4.011
TRP208
3.673
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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