Target Binding Site Detail

Content Navigation (  All   None )                                      
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 (9beta)-2-Ethyl-17-Oxoestra-1(10),2,4-Trien-3-Yl Sulfamate Ligand Info
Canonical SMILES CCC1=C(C=C2CCC3C(C2=C1)CCC4(C3CCC4=O)C)OS(=O)(=O)N
InChI 1S/C20H27NO4S/c1-3-12-10-16-13(11-18(12)25-26(21,23)24)4-5-15-14(16)8-9-20(2)17(15)6-7-19(20)22/h10-11,14-15,17H,3-9H2,1-2H3,(H2,21,23,24)/t14-,15+,17-,20-/m0/s1
InChIKey GTMOGHHWTKSVCD-MQJTVSLUSA-N
PubChem Compound ID 11164808
Drug Binding Sites of Target  Top
PDB ID: 3OKU      Human Carbonic Anhydrase II in complex with 2-Ethylestrone-3-O-sulfamate
Method X-ray diffraction Resolution 1.45 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
133
AVQQPDGLAV
143
LGIFLKVGSA
153

KPGLQKVVDV
163
LDSIKTKGKS
173
ADFTNFDPRG
183
LLPESLDYWT
193
YPGSLTTPPL
203

LECVTWIVLK
213
EPISVSSEQV
223
LKFRKLNFNG
233
EGEPEELMVD
243
NWRPAQPLKN
253

RQIKASFK
Residue
Distance (Å)
GLN92
3.613
HIS94
3.219
HIS96
3.302
GLU106
3.957
HIS119
3.310
VAL121
3.385
PHE131
3.090
VAL135
3.975
LEU141
3.661
Residue
Distance (Å)
VAL143
4.128
SER197
4.662
LEU198
3.160
THR199
2.617
THR200
2.552
PRO201
2.985
PRO202
3.534
LEU204
3.916
TRP209
4.620
PDB ID: 3OKV      Human Carbonic Anhydrase II A65S, N67Q (CA IX mimic) bound with 2-Ethylestrone 3-O-sulfamate
Method X-ray diffraction Resolution 1.45 Å Mutation Yes [2]
PDB Sequence
HWGYGKHNGP
13
EHWHKDFPIA
23
KGERQSPVDI
33
DTHTAKYDPS
43
LKPLSVSYDQ
53

ATSLRILNNG
63
HSFQVEFDDS
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)
TRP5
4.215
ASN62
3.343
HIS64
3.471
SER65
4.086
GLN67
3.171
GLU69
3.497
ILE91
3.435
GLN92
3.273
HIS94
3.234
HIS96
3.283
GLU106
3.918
HIS119
3.314
VAL121
3.927
Residue
Distance (Å)
PHE131
3.529
GLY132
4.435
VAL135
3.825
LEU141
4.400
VAL143
4.179
SER197
3.987
LEU198
3.357
THR199
2.748
THR200
3.395
PRO201
4.709
PRO202
3.584
LEU204
4.955
TRP209
3.430
References  Top
REF 1 Characterization of Carbonic Anhydrase Isozyme Specific Inhibition by Sulfamated 2-Ethylestra Compounds
REF 2 Characterization of Carbonic Anhydrase Isozyme Specific Inhibition by Sulfamated 2-Ethylestra Compounds

If You Find Any Error in Data or Bug in Web Service, Please Kindly Report It to Dr. Zhou and Dr. Zhang.