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 1,1-Dihydroxy-1,3-Dihydro-2,1-Benzoxaborol-1-Ium Ligand Info
Canonical SMILES [B-]1(C2=CC=CC=C2CO1)(O)O
InChI 1S/C7H8BO3/c9-8(10)7-4-2-1-3-6(7)5-11-8/h1-4,9-10H,5H2/q-1
InChIKey LFYLOXDIRWAWMG-UHFFFAOYSA-N
PubChem Compound ID 122177116
Drug Binding Sites of Target  Top
PDB ID: 5JQT      Crystal structure of human carbonic anhydrase II in complex with Benzoxaborole at pH 7.4
Method X-ray diffraction Resolution 1.36 Å Mutation No [1]
PDB Sequence
MSHHWGYGKH
10
NGPEHWHKDF
20
PIAKGERQSP
30
VDIDTHTAKY
40
DPSLKPLSVS
50

YDQATSLRIL
60
NNGHAFNVEF
70
DDSQDKAVLK
80
GGPLDGTYRL
90
IQFHFHWGSL
100

DGQGSEHTVD
110
KKKYAAELHL
120
VHWNTKYGDF
131
GKAVQQPDGL
141
AVLGIFLKVG
151

SAKPGLQKVV
161
DVLDSIKTKG
171
KSADFTNFDP
181
RGLLPESLDY
191
WTYPGSLTTP
201

PLLECVTWIV
211
LKEPISVSSE
221
QVLKFRKLNF
231
NGEGEPEELM
241
VDNWRPAQPL
251

KNRQIKASFK
261
Residue
Distance (Å)
HIS3
1.633
HIS4
1.634
TRP5
4.436
GLY6
3.985
TYR7
4.355
GLY8
3.649
LYS9
3.369
HIS10
1.636
ASN11
2.887
GLY63
3.708
HIS64
4.909
GLN92
3.747
HIS94
2.878
HIS96
2.972
GLU106
4.081
Residue
Distance (Å)
HIS119
3.096
VAL121
3.371
PHE131
4.274
LEU141
3.858
VAL143
3.793
LEU198
3.243
THR199
2.519
THR200
2.714
VAL207
4.856
TRP209
4.020
PHE231
3.723
ASN232
3.871
GLU236
4.882
PRO237
4.969
GLU239
3.510
PDB ID: 5JQ0      Crystal structure of human carbonic anhydrase II in complex with Benzoxaborole at pH=8.7
Method X-ray diffraction Resolution 1.40 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
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)
HIS64
4.719
GLN92
3.415
HIS94
3.352
HIS96
3.301
GLU106
4.120
HIS119
3.363
VAL121
3.403
Residue
Distance (Å)
PHE131
4.220
LEU141
3.894
VAL143
4.034
LEU198
3.492
THR199
2.738
THR200
2.822
TRP209
4.976
References  Top
REF 1 Benzoxaborole as a new chemotype for carbonic anhydrase inhibition. Chem Commun (Camb). 2016 Sep 29;52(80):11983-11986.

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