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 (6s)-2,6-Anhydro-6-{[(3r)-3-(Sulfamoyloxy)pyrrolidin-1-Yl]sulfonyl}-D-Glucitol Ligand Info
Canonical SMILES C1CN(CC1OS(=O)(=O)N)S(=O)(=O)C2C(C(C(C(O2)CO)O)O)O
InChI 1S/C10H20N2O10S2/c11-24(19,20)22-5-1-2-12(3-5)23(17,18)10-9(16)8(15)7(14)6(4-13)21-10/h5-10,13-16H,1-4H2,(H2,11,19,20)/t5-,6+,7-,8+,9+,10+/m1/s1
InChIKey TWZVGIAZMOMKML-WJYNVNEKSA-N
PubChem Compound ID 117072213
Drug Binding Sites of Target  Top
PDB ID: 4R5B      Human Carbonic Anhydrase II in Complex with a Carbohydrate-Based Sulfamate
Method X-ray diffraction Resolution 1.50 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)
TRP5
3.893
ASN62
2.761
HIS64
4.145
ASN67
3.567
GLN92
3.159
HIS94
3.288
HIS96
3.383
GLU106
4.135
HIS119
3.473
VAL121
3.782
Residue
Distance (Å)
PHE131
3.082
VAL143
3.917
SER197
4.104
LEU198
3.435
THR199
2.753
THR200
3.203
PRO201
4.631
PRO202
4.904
TRP209
3.546
PDB ID: 4R5A      A Carbonic Anhydrase IX Mimic in Complex with a Carbohydrate-Based Sulfamate
Method X-ray diffraction Resolution 1.64 Å Mutation Yes [1]
PDB Sequence
MSHHWGYGKH
10
NGPEHWHKDF
20
PIAKGERQSP
30
VDIDTHTAKY
40
DPSLKPLSVS
50

YDQATSLRIL
60
NNGHSFQVTF
70
DDSQDKAVLK
80
GGPLDGTYRL
90
LQFHFHWGSL
100

DGQGSEHTVD
110
KKKYAAELHL
120
VHWNTKYGDV
131
GKAVQQPDGL
141
AVLGIFLKVG
151

SAPGLQKVVD
162
VLDSIKTEGK
172
SADFTNFDPR
182
GLLPESLDYW
192
TYPGSLTTPP
202

LAECVTWIVL
212
KEPISVSSEQ
222
VLKFRKLNFN
232
GEGEPEELMV
242
DNWRPAQPLK
252

NRQIKASFK
Residue
Distance (Å)
HIS4
4.906
TRP5
3.520
ASN62
2.749
HIS64
2.636
SER65
4.004
GLN67
3.363
GLN92
2.912
HIS94
3.393
HIS96
3.554
GLU106
4.108
Residue
Distance (Å)
HIS119
3.402
VAL121
3.907
VAL143
3.526
SER197
4.232
LEU198
3.321
THR199
2.759
THR200
3.510
PRO201
2.889
PRO202
3.510
TRP209
3.715
References  Top
REF 1 Structural insights into carbonic anhydrase IX isoform specificity of carbohydrate-based sulfamates. J Med Chem. 2014 Oct 23;57(20):8635-45.

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