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 T98397 Target Info
Target Name Thymidylate synthase (TYMS)
Synonyms TSase; TS
Target Type Clinical trial Target
Gene Name TYMS
Biochemical Class Methyltransferase
UniProt ID
TYSY_HUMAN
Ligand General Information  Top
Ligand Name 3-Sulfinoalanine Ligand Info
Canonical SMILES C(C(C(=O)O)N)S(=O)O
InChI 1S/C3H7NO4S/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)(H,7,8)/t2-/m0/s1
InChIKey ADVPTQAUNPRNPO-REOHCLBHSA-N
PubChem Compound ID 1549098
Drug Binding Sites of Target  Top
PDB ID: 4G2O      Human Thymidylate Synthase M190K with bound Purpurogallin
Method X-ray diffraction Resolution 2.25 Å Mutation Yes [1]
PDB Sequence
PHGELQYLGQ
36
IQHILRCGVR
46
KDDRTGTGTL
56
SVFGMQARYS
66
LRDEFPLLTT
76

KRVFWKGVLE
86
ELLWFIKGST
96
NAKELSSKGV
106
LDSLGFSTRE
127
EGDLGPVYGF
137

QWRHFGAEYR
147
DMESDYSGQG
157
VDQLQRVIDT
167
IKTNPDDRRI
177
IMAWNPRDLP
188

LKALPPHALC
199
QFYVVNSELS
209
CQLYQRSGDM
219
GLGVPFNIAS
229
YALLTYMIAH
239

ITGLKPGDFI
249
HTLGDAHIYL
259
NHIEPLKIQL
269
QREPRPFPKL
279
RILRKVEKID
289

DFKAEDFQIE
299
GYNPHPTIKM
309
E
Residue
Distance (Å)
ALA181
3.394
TRP182
3.303
PRO193
3.737
PRO194
1.395
Residue
Distance (Å)
HIS196
1.310
ALA197
2.531
LEU198
3.237
ARG215
2.940
PDB ID: 4GD7      Wild-Type Human Thymidylate Synthase with bound Purpurogallin
Method X-ray diffraction Resolution 2.29 Å Mutation No [2]
PDB Sequence
PHGELQYLGQ
36
IQHILRGVRK
47
DDRTGTGTLS
57
VFGMQARYSL
67
RDEFPLLTTK
77

RVFWKGVLEE
87
LLWFIKGSTN
97
AKELSSKGVL
118
DSLGFSTREE
128
GDLGPVYGFQ
138

WRHFGAEYRD
148
MESDYSGQGV
158
DQLQRVIDTI
168
KTNPDDRRII
178
MAWNPRDLPL
189

MALPPHALCQ
200
FYVVNSELSC
210
QLYQRSGDMG
220
LGVPFNIASY
230
ALLTYMIAHI
240

TGLKPGDFIH
250
TLGDAHIYLN
260
HIEPLKIQLQ
270
REPRPFPKLR
280
ILRKVEKIDD
290

FKAEDFQIEG
300
YNPHPTIKME
310
Residue
Distance (Å)
ALA181
3.443
TRP182
3.455
PRO193
3.395
PRO194
1.332
HIS196
1.317
Residue
Distance (Å)
ALA197
2.722
LEU198
2.953
TYR213
4.962
ARG215
2.991
PDB ID: 4G6W      Human Thymidylate Synthase M190K with bound 4-Bromobenzene-1,2,3-triol
Method X-ray diffraction Resolution 2.30 Å Mutation Yes [3]
PDB Sequence
PHGELQYLGQ
36
IQHILRCGVR
46
KDDRTGTGTL
56
SVFGMQARYS
66
LRDEFPLLTT
76

KRVFWKGVLE
86
ELLWFIKGST
96
NAKELSFLDS
120
LGFSTREEGD
130
LGPVYGFQWR
140

HFGAEYRDME
150
SDYSGQGVDQ
160
LQRVIDTIKT
170
NPDDRRIIMA
181
WNPRDLPLKA
191

LPPHALCQFY
202
VVNSELSCQL
212
YQRSGDMGLG
222
VPFNIASYAL
232
LTYMIAHITG
242

LKPGDFIHTL
252
GDAHIYLNHI
262
EPLKIQLQRE
272
PRPFPKLRIL
282
RKVEKIDDFK
292

AEDFQIEGYN
302
PHPTIKME
Residue
Distance (Å)
ALA181
3.431
TRP182
3.332
PRO193
3.753
PRO194
1.362
Residue
Distance (Å)
HIS196
1.317
ALA197
2.627
LEU198
3.189
ARG215
2.975
References  Top
REF 1 Oxidation of Cysteine 195 of Huyman Thymidylate Synthase by Purpurogallin
REF 2 Oxidation of Cysteine 195 of Huyman Thymidylate Synthase by Purpurogallin
REF 3 Oxidation of Cysteine 195 of Huyman Thymidylate Synthase by Purpurogallin

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