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 T13201 Target Info
Target Name Carbonic anhydrase I (CA-I)
Synonyms Carbonic anhydrase B; Carbonic anhydrase 1; Carbonate dehydratase I; CAB
Target Type Successful Target
Gene Name CA1
Biochemical Class Alpha-carbonic anhydrase
UniProt ID
CAH1_HUMAN
Ligand General Information  Top
Ligand Name Acetazolamide Ligand Info
Canonical SMILES CC(=O)NC1=NN=C(S1)S(=O)(=O)N
InChI 1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)
InChIKey BZKPWHYZMXOIDC-UHFFFAOYSA-N
PubChem Compound ID 1986
Drug Binding Sites of Target  Top
PDB ID: 1AZM      DRUG-PROTEIN INTERACTIONS: STRUCTURE OF SULFONAMIDE DRUG COMPLEXED WITH HUMAN CARBONIC ANHYDRASE I
Method X-ray diffraction Resolution 2.00 Å Mutation No [1]
PDB Sequence
PDWGYDDKNG
12
PEQWSKLYPI
22
ANGNNQSPVD
32
IKTSETKHDT
42
SLKPISVSYN
52

PATAKEIINV
62
GHSFHVNFED
72
NDNRSVLKGG
82
PFSDSYRLFQ
92
FHFHWGSTNE
102

HGSEHTVDGV
112
KYSAELHVAH
122
WNSAKYSSLA
132
EAASKADGLA
142
VIGVLMKVGE
152

ANPKLQKVLD
162
ALQAIKTKGK
172
RAPFTNFDPS
182
TLLPSSLDFW
192
TYPGSLTHPP
202

LYESVTWIIC
212
KESISVSSEQ
222
LAQFRSLLSN
232
VEGDNAVPMQ
242
HNNRPTQPLK
252

GRTVRASF
Residue
Distance (Å)
PHE91
3.302
HIS94
3.240
HIS96
3.407
GLU106
4.426
HIS119
3.424
ALA121
4.763
LEU131
4.154
LEU141
4.079
Residue
Distance (Å)
VAL143
4.106
SER197
4.070
LEU198
3.523
THR199
2.996
HIS200
3.147
PRO201
4.923
TRP209
3.450
PDB ID: 3W6H      Crystal structure of 19F probe-labeled hCAI in complex with acetazolamide
Method X-ray diffraction Resolution 2.96 Å Mutation No [2]
PDB Sequence
WGYDDKNGPE
14
QWSKLYPIAN
24
GNNQSPVDIK
34
TSETKHDTSL
44
KPISVSYNPA
54

TAKEIINVGH
64
SFHVNFEDND
74
NRSVLKGGPF
84
SDSYRLFQFH
94
FHWGSTNEHG
104

SEHTVDGVKY
114
SAELHVAHWN
124
SAKYSSLAEA
134
ASKADGLAVI
144
GVLMKVGEAN
154

PKLQKVLDAL
164
QAIKTKGKRA
174
PFTNFDPSTL
184
LPSSLDFWTY
194
PGSLTHPPLY
204

ESVTWIICKE
214
SISVSSEQLA
224
QFRSLLSNVE
234
GDNAVPMQHN
244
NRPTQPLKGR
254

TVRASF
Residue
Distance (Å)
HIS67
4.100
PHE91
4.758
GLN92
2.631
HIS94
2.881
HIS96
3.359
GLU106
4.080
HIS119
3.615
VAL143
4.058
Residue
Distance (Å)
SER197
4.713
LEU198
3.355
THR199
2.414
HIS200
2.892
PRO201
3.909
PRO202
4.372
VAL207
4.573
TRP209
3.732
References  Top
REF 1 Drug-protein interactions. Refined structures of three sulfonamide drug complexes of human carbonic anhydrase I enzyme. J Mol Biol. 1994 Oct 21;243(2):298-309.
REF 2 Quantitative Comparison of Protein Dynamics in Live Cells and In Vitro by In-Cell 19F-NMR

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