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-Sulfamoyl-phenyl)-thiocarbamic acid O-(2-thiophen-3-YL-ethyl) ester Ligand Info
Canonical SMILES C1=CC(=CC=C1NC(=S)OCCC2=CSC=C2)S(=O)(=O)N
InChI 1S/C13H14N2O3S3/c14-21(16,17)12-3-1-11(2-4-12)15-13(19)18-7-5-10-6-8-20-9-10/h1-4,6,8-9H,5,7H2,(H,15,19)(H2,14,16,17)
InChIKey NXMUSVRWCFYOTJ-UHFFFAOYSA-N
PubChem Compound ID 17754181
Drug Binding Sites of Target  Top
PDB ID: 3K34      Human carbonic anhydrase II with a sulfonamide inhibitor
Method X-ray diffraction Resolution 0.90 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)
ASN67
4.109
GLU69
4.013
ILE91
3.971
GLN92
3.080
HIS94
3.210
HIS96
3.314
GLU106
4.214
HIS119
3.352
VAL121
3.778
Residue
Distance (Å)
PHE131
3.953
VAL143
3.847
SER197
4.061
LEU198
3.286
THR199
2.863
THR200
3.235
PRO201
4.799
TRP209
3.566
PDB ID: 1LUG      Full Matrix Error Analysis of Carbonic Anhydrase
Method X-ray diffraction Resolution 0.95 Å Mutation No [1]
PDB Sequence
SHHWGYGKHN
11
GPEHWHKDFP
21
IAKGERQSPV
31
DIDTHTAKYD
41
PSLKPLSVSY
51

DQATSLRILN
61
NGHAFNVEFD
71
DSQDKAVLKG
81
GPLDGTYRLI
91
QFHFHWGSLD
101

GQGSEHTVDK
111
KKYAAELHLV
121
HWNTKYGDFG
131
KAVQQPDGLA
141
VLGIFLKVGS
151

AKPGLQKVVD
161
VLDSIKTKGK
171
SADFTNFDPR
181
GLLPESLDYW
191
TYPGSLTTPP
201

LLECVTWIVL
211
KEPISVSSEQ
221
VLKFRKLNFN
231
GEGEPEELMV
241
DNWRPAQPLK
251

NRQIKASFK
Residue
Distance (Å)
ASN67
3.962
ILE91
4.292
GLN92
2.993
HIS94
3.208
HIS96
3.308
GLU106
4.227
HIS119
3.364
VAL121
3.823
Residue
Distance (Å)
PHE130
3.595
VAL142
3.865
SER196
4.070
LEU197
3.302
THR198
2.868
THR199
3.199
PRO200
4.773
TRP208
3.580
References  Top
REF 1 Atomic resolution studies of carbonic anhydrase II. Acta Crystallogr D Biol Crystallogr. 2010 May;66(Pt 5):616-27.

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