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 4-{(2S)-2-hydroxy-3-[(propan-2-yl)amino]propoxy}benzene-1-sulfonamide Ligand Info
Canonical SMILES CC(C)NCC(COC1=CC=C(C=C1)S(=O)(=O)N)O
InChI 1S/C12H20N2O4S/c1-9(2)14-7-10(15)8-18-11-3-5-12(6-4-11)19(13,16)17/h3-6,9-10,14-15H,7-8H2,1-2H3,(H2,13,16,17)/t10-/m0/s1
InChIKey AWVJYQXSBBLZMK-JTQLQIEISA-N
PubChem Compound ID 134693730
Drug Binding Sites of Target  Top
PDB ID: 5WLR      Carbonic Anhydrase IX-mimic in complex with aryloxy-2-hydroxypropylammine sulfonamide
Method X-ray diffraction Resolution 1.49 Å Mutation No [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
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)
HIS4
3.967
TRP5
3.456
HIS10
3.502
ASN11
3.649
GLY12
4.605
HIS15
2.875
TRP16
3.314
LYS18
4.010
ASP19
2.709
PHE20
3.865
GLN92
3.889
HIS94
3.254
HIS96
3.324
GLU106
4.103
Residue
Distance (Å)
HIS119
3.432
VAL121
3.805
VAL131
3.757
GLY132
4.534
VAL135
3.840
LEU141
4.975
VAL143
3.765
SER197
4.093
LEU198
3.395
THR199
2.783
THR200
3.194
PRO201
4.383
PRO202
4.498
TRP209
3.541
PDB ID: 5WLT      Carbonic Anhydrase IX-mimic in complex with aryloxy-2-hydroxypropylammine sulfonamide
Method X-ray diffraction Resolution 1.57 Å Mutation No [2]
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)
HIS4
3.696
TRP5
3.379
GLY6
4.981
HIS10
3.556
ASN11
3.589
GLY12
4.616
HIS15
2.830
TRP16
3.338
HIS17
4.953
LYS18
3.987
ASP19
2.792
PHE20
3.894
LEU57
4.187
ARG58
4.916
LEU60
3.934
ASN67
3.226
GLU69
2.717
PHE70
4.015
ASP71
2.979
ASP72
2.617
SER73
3.246
ILE91
3.058
Residue
Distance (Å)
GLN92
3.246
HIS94
3.375
HIS96
3.387
GLU106
4.120
HIS119
3.503
VAL121
3.884
TRP123
3.391
GLY129
2.814
ASP130
3.158
PHE131
3.242
GLY132
3.291
VAL135
4.104
LEU141
4.932
VAL143
3.911
SER197
4.143
LEU198
3.460
THR199
2.734
THR200
3.386
PRO201
4.676
PRO202
4.061
LEU204
4.449
TRP209
3.555
References  Top
REF 1 Hybrids for multitargeted therapy Beta Adrenergic Receptor modulators CAIs
REF 2 Discovery of -Adrenergic Receptors Blocker-Carbonic Anhydrase Inhibitor Hybrids for Multitargeted Antiglaucoma Therapy. J Med Chem. 2018 Jun 28;61(12):5380-5394.

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