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 1-(2-Hydroxyethyl)-3-(4-sulfamoylphenyl)urea Ligand Info
Canonical SMILES C1=CC(=CC=C1NC(=O)NCCO)S(=O)(=O)N
InChI 1S/C9H13N3O4S/c10-17(15,16)8-3-1-7(2-4-8)12-9(14)11-5-6-13/h1-4,13H,5-6H2,(H2,10,15,16)(H2,11,12,14)
InChIKey BDPLJVICBWZNIK-UHFFFAOYSA-N
PubChem Compound ID 47120647
Drug Binding Sites of Target  Top
PDB ID: 6OUD      Carbonic Anhydrase IX mimic complexed with benzene sulfonamide MB11-694B
Method X-ray diffraction Resolution 1.26 Å Mutation Yes [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
3.567
TRP5
3.317
GLY6
4.852
HIS10
3.871
ASN11
3.322
GLY12
4.331
HIS15
2.842
TRP16
3.296
HIS17
4.923
LYS18
3.890
ASP19
2.694
PHE20
3.638
LEU91
4.660
GLN92
4.109
HIS94
3.142
Residue
Distance (Å)
HIS96
3.250
GLU106
4.175
HIS119
3.275
VAL121
3.694
VAL131
3.942
GLY132
4.114
VAL135
4.085
LEU141
4.302
VAL143
3.629
SER197
3.918
LEU198
3.355
THR199
2.787
THR200
3.172
TRP209
3.300
PDB ID: 6OUB      Carbonic Anhydrase II complexed with benzene sulfonamide MB11-694B
Method X-ray diffraction Resolution 1.42 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
3.284
TRP5
3.267
GLY6
4.810
HIS10
3.376
ASN11
3.341
GLY12
4.270
HIS15
2.838
TRP16
3.088
HIS17
4.877
LYS18
3.923
ASP19
2.808
PHE20
3.674
ASN67
4.070
ILE91
4.294
Residue
Distance (Å)
GLN92
3.031
HIS94
3.267
HIS96
3.254
GLU106
4.121
HIS119
3.379
VAL121
3.772
PHE131
3.285
VAL143
3.677
SER197
3.881
LEU198
3.214
THR199
2.774
THR200
3.306
TRP209
3.485
References  Top
REF 1 Carbonic Anhydrase IX mimic complexed with benzene sulfonamide MB11-694B
REF 2 Carbonic Anhydrase II complexed with ureido benzene sulfonamide MB11-694B

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