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 Salicyclic acid Ligand Info
Canonical SMILES C1=CC=C(C(=C1)C(=O)O)O
InChI 1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)
InChIKey YGSDEFSMJLZEOE-UHFFFAOYSA-N
PubChem Compound ID 338
Drug Binding Sites of Target  Top
PDB ID: 6UX1      Carbonic Anhydrase II Complexed with Salicylic Acid
Method X-ray diffraction Resolution 1.36 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)
TRP5
4.929
GLY6
2.806
TYR7
2.062
GLY8
3.083
LYS9
3.178
ASN11
2.607
GLN92
3.199
HIS94
2.880
HIS119
4.971
VAL121
2.589
PHE131
3.111
LEU141
4.917
VAL143
4.700
VAL161
4.255
LEU164
3.093
Residue
Distance (Å)
ASP165
2.721
LYS168
3.271
LEU198
2.621
THR199
2.359
THR200
2.109
PRO201
4.410
PRO202
3.662
LYS225
2.342
LYS228
2.865
LEU229
3.452
PHE231
3.338
GLU234
4.309
GLY235
2.613
GLU239
2.941
PDB ID: 5M78      Human Carbonic Anhydrase II in complex with fragment-like inhibitor.
Method X-ray diffraction Resolution 1.08 Å Mutation No [2]
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
132
KAVQQPDGLA
142
VLGIFLKVGS
152

AKPGLQKVVD
162
VLDSIKTKGK
172
SADFTNFDPR
182
GLLPESLDYW
192
TYPGSLTTPP
202

LLECVTWIVL
212
KEPISVSSEQ
222
VLKFRKLNFN
232
GEGEPEELMV
242
DNWRPAQPLK
252

NRQIKASFK
Residue
Distance (Å)
GLN92
3.197
HIS94
2.774
HIS96
4.960
HIS119
4.904
VAL121
2.508
PHE131
3.008
LEU141
4.804
Residue
Distance (Å)
VAL143
4.554
LEU198
2.634
THR199
2.488
THR200
1.989
PRO201
4.231
PRO202
3.358
References  Top
REF 1 Aspirin: A Suicide Inhibitor of Carbonic Anhydrase II. Biomolecules. 2020 Mar 31;10(4):527.
REF 2 A Proof-of-Concept Fragment Screening of a Hit-Validated 96-Compounds Library against Human Carbonic Anhydrase II. Biomolecules. 2020 Mar 29;10(4):518.

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