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 N6-Acetyl-L-lysine Ligand Info
Canonical SMILES CC(=O)NCCCCC(C(=O)O)N
InChI 1S/C8H16N2O3/c1-6(11)10-5-3-2-4-7(9)8(12)13/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1
InChIKey DTERQYGMUDWYAZ-ZETCQYMHSA-N
PubChem Compound ID 92832
Drug Binding Sites of Target  Top
PDB ID: 4R5A      A Carbonic Anhydrase IX Mimic in Complex with a Carbohydrate-Based Sulfamate
Method X-ray diffraction Resolution 1.64 Å Mutation Yes [1]
PDB Sequence
MSHHWGYGKH
10
NGPEHWHKDF
20
PIAKGERQSP
30
VDIDTHTAKY
40
DPSLKPLSVS
50

YDQATSLRIL
60
NNGHSFQVTF
70
DDSQDKAVLK
80
GGPLDGTYRL
90
LQFHFHWGSL
100

DGQGSEHTVD
110
KKKYAAELHL
120
VHWNTKYGDV
131
GKAVQQPDGL
141
AVLGIFLKVG
151

SAPGLQKVVD
162
VLDSIKTEGK
172
SADFTNFDPR
182
GLLPESLDYW
192
TYPGSLTTPP
202

LAECVTWIVL
212
KEPISVSSEQ
222
VLKFRKLNFN
232
GEGEPEELMV
242
DNWRPAQPLK
252

NRQIKASFK
Residue
Distance (Å)
SER152
3.789
ALA153
1.330
PRO155
1.342
GLY156
3.180
LEU157
2.954
GLN158
3.578
GLY183
3.914
LEU185
3.685
Residue
Distance (Å)
PRO186
4.315
GLU187
4.221
GLU214
4.738
ILE216
3.916
SER217
3.295
VAL218
4.147
SER219
4.515
GLN222
2.974
PDB ID: 4ZWI      Surface Lysine Acetylated Human Carbonic Anhydrase II in Complex with a Sulfamate-Based Inhibitor
Method X-ray diffraction Resolution 1.60 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

GSEHTVDKKY
114
AAELHLVHWN
124
TKYGDFGKAV
135
QQPDGLAVLG
145
IFLKVGSAKP
155

GLQKVVDVLD
165
SIKTKGKSAD
175
FTNFDPRGLL
185
PESLDYWTYP
195
GSLTTPPLLE
205

CVTWIVLKEP
215
ISVSSEQVLK
225
FRKLNFNGEG
235
EPEELMVDNW
245
RPAQPLKNRQ
255

IKASFK
Residue
Distance (Å)
ASP32
4.701
SER105
4.650
HIS107
4.630
THR108
3.288
VAL109
2.962
ASP110
3.075
Residue
Distance (Å)
LYS111
1.236
LYS113
1.347
TYR114
3.170
ALA115
4.956
LYS149
3.993
References  Top
REF 1 Structural insights into carbonic anhydrase IX isoform specificity of carbohydrate-based sulfamates. J Med Chem. 2014 Oct 23;57(20):8635-45.
REF 2 Observed surface lysine acetylation of human carbonic anhydrase II expressed in Escherichia coli. Protein Sci. 2015 Nov;24(11):1800-7.

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