Binding Site Information of Target
| 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 | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Glutathione | Ligand Info | |||||
| Structure Description | Human Thymidylate Synthase R163K with Cys 195 covalently modified by Glutathione | PDB:3OB7 | ||||
| Method | X-ray diffraction | Resolution | 2.75 Å | Mutation | Yes | [1] |
| PDB Sequence |
PPHGELQYLG
35 QIQHILRCGV45 RKDDRTGTGT55 LSVFGMQARY65 SLRDEFPLLT75 TKRVFWKGVL 85 EELLWFIKGS95 TNAKELSSKG105 VKIWDANGSR115 DFLDSLGFST125 REEGDLGPVY 135 GFQWRHFGAE145 YRDMESDYSG155 QGVDQLQKVI165 DTIKTNPDDR175 RIIMCAWNPR 185 DLPLMALPPC195 HALCQFYVVN205 SELSCQLYQR215 SGDMGLGVPF225 NIASYALLTY 235 MIAHITGLKP245 GDFIHTLGDA255 HIYLNHIEPL265 KIQLQREPRP275 FPKLRILRKV 285 EKIDDFKAED295 FQIEGYNPHP305 T
|
|||||
|
|
||||||
| Ligand Name: Pemetrexed | Ligand Info | |||||
| Structure Description | Human Thymidylate Synthase Complex with dUMP and LY231514, A Pyrrolo(2,3-d)pyrimidine-based Antifolate | PDB:1JU6 | ||||
| Method | X-ray diffraction | Resolution | 2.89 Å | Mutation | Yes | [2] |
| PDB Sequence |
HGELQYLGQI
37 QHILRCGVEK47 DDRTGTGTLS57 VFGMQARYSL67 RDEFPLLTTK77 RVFWKGVLEE 87 LLWFIKGSTN97 AKELSSKGVK107 IWDANGSRDF117 LDSLGFSTRE127 EGDLGPVYGF 137 QWRHFGAEYR147 DMESDYSGQG157 VDQLQRVIDT167 IKTNPDDRRI177 IMCAWNPRDL 187 PLMALPPCHA197 LCQFYVVNSE207 LSCQLYQRSG217 DMGLGVPFNI227 ASYALLTYMI 237 AHITGLKPGD247 FIHTLGDAHI257 YLNHIEPLKI267 QLQREPRPFP277 KLRILRKVEK 287 IDDFKAEDFQ297 IEGYNPHPTI307 KMEMAV
|
|||||
|
|
||||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Levoleucovorin | Ligand Info | |||||
| Structure Description | Crystal structure of human thymidylate synthase (hTS) variant R175C | PDB:6QYQ | ||||
| Method | X-ray diffraction | Resolution | 2.25 Å | Mutation | Yes | [3] |
| PDB Sequence |
> Chain B
PRPPHGELQY 33 LGQIQHILRG44 VRKDDRTGTG54 TLSVFGMQAR64 YSLRDEFPLL74 TTKRVFWKGV 84 LEELLWFIKG94 STNAKELSSK104 GVKIWDANGS114 RDFLDSLGFS124 TREEGDLGPV 134 YGFQWRHFGA144 EYRDMESDYS154 GQGVDQLQRV164 IDTIKTNPDD174 CRIIMAWNPR 185 DLPLMALPPH196 ALQFYVVNSE207 LSCQLYQRSG217 DMGLGVPFNI227 ASYALLTYMI 237 AHITGLKPGD247 FIHTLGDAHI257 YLNHIEPLKI267 QLQREPRPFP277 KLRILRKVEK 287 IDDFKAEDFQ297 IEGYNPHPTI307 KMEMA> Chain D EPRPPHGELQ 32 YLGQIQHILR42 GVRKDDRTGT53 GTLSVFGMQA63 RYSLRDEFPL73 LTTKRVFWKG 83 VLEELLWFIK93 GSTNAKELSS103 KGVKIWDANG113 SRDFLDSLGF123 STREEGDLGP 133 VYGFQWRHFG143 AEYRDMESDY153 SGQGVDQLQR163 VIDTIKTNPD173 DCRIIMCAWN 183 PRDLPLMALP193 PHALQFYVVN205 SELSCQLYQR215 SGDMGLGVPF225 NIASYALLTY 235 MIAHITGLKP245 GDFIHTLGDA255 HIYLNHIEPL265 KIQLQREPRP275 FPKLRILRKV 285 EKIDDFKAED295 FQIEGYNPHP305 TIKMEMA
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FFO or .FFO2 or .FFO3 or :3FFO;style chemicals stick;color identity;select .B:77 or .B:78 or .B:80 or .B:87 or .B:108 or .B:109 or .B:112 or .B:192 or .B:196 or .B:218 or .B:221 or .B:222 or .B:223 or .B:225 or .B:226 or .B:258 or .B:307 or .B:309 or .B:311 or .B:312 or .D:77 or .D:80 or .D:87 or .D:108 or .D:109 or .D:112 or .D:192 or .D:196 or .D:218 or .D:221 or .D:222 or .D:225 or .D:226 or .D:258 or .D:307 or .D:309 or .D:311 or .D:312; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LYS77[B]
4.632
ARG78[B]
4.817
PHE80[B]
3.389
GLU87[B]
4.848
ILE108[B]
3.309
TRP109[B]
3.870
ASN112[B]
3.106
LEU192[B]
3.272
HIS196[B]
3.876
ASP218[B]
2.793
LEU221[B]
3.369
GLY222[B]
3.120
VAL223[B]
4.869
PHE225[B]
3.672
ASN226[B]
3.538
TYR258[B]
4.309
ILE307[B]
4.411
MET309[B]
4.885
MET311[B]
3.237
ALA312[B]
3.121
LYS77[D]
4.723
PHE80[D]
3.587
GLU87[D]
4.703
ILE108[D]
3.564
TRP109[D]
3.947
ASN112[D]
2.902
LEU192[D]
3.289
HIS196[D]
4.001
ASP218[D]
2.824
LEU221[D]
3.278
GLY222[D]
3.186
PHE225[D]
3.535
ASN226[D]
3.211
TYR258[D]
4.475
ILE307[D]
4.442
MET309[D]
4.939
MET311[D]
3.252
ALA312[D]
3.147
|
|||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Methotrexate | Ligand Info | |||||
| Structure Description | Human thymidylate synthase in complex with dUMP and methotrexate | PDB:5X66 | ||||
| Method | X-ray diffraction | Resolution | 1.99 Å | Mutation | No | [4] |
| PDB Sequence |
PPHGELQYLG
35 QIQHILRCGV45 RKDDRTGTGT55 LSVFGMQARY65 SLRDEFPLLT75 TKRVFWKGVL 85 EELLWFIKGS95 TNAKELSSKG105 VKIWDANGSR115 DFLDSLGFST125 REEGDLGPVY 135 GFQWRHFGAE145 YRDMESDYSG155 QGVDQLQRVI165 DTIKTNPDDR175 RIIMCAWNPR 185 DLPLMALPPC195 HALCQFYVVN205 SELSCQLYQR215 SGDMGLGVPF225 NIASYALLTY 235 MIAHITGLKP245 GDFIHTLGDA255 HIYLNHIEPL265 KIQLQREPRP275 FPKLRILRKV 285 EKIDDFKAED295 FQIEGYNPHP305 TIKMEMAV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .MTX or .MTX2 or .MTX3 or :3MTX;style chemicals stick;color identity;select .A:78 or .A:80 or .A:108 or .A:192 or .A:218 or .A:221 or .A:222 or .A:225 or .A:226 or .A:258 or .A:311 or .A:312; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: Raltitrexed | Ligand Info | |||||
| Structure Description | Human thymidylate synthase complexed with dUMP and Raltitrexed, an antifolate drug, is in the closed conformation | PDB:1HVY | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | Yes | [5] |
| PDB Sequence |
PPHGELQYLG
35 QIQHILRGVR46 KDDRTGTGTL56 SVFGMQARYS66 LRDEFPLLTT76 KRVFWKGVLE 86 ELLWFIKGST96 NAKELSSKGV106 KIWDANGSRD116 FLDSLGFSTR126 EEGDLGPVYG 136 FQWRHFGAEY146 RDMESDYSGQ156 GVDQLQRVID166 TIKTNPDDRR176 IIMCAWNPRD 186 LPLMALPPCH196 ALCQFYVVNS206 ELSCQLYQRS216 GDMGLGVPFN226 IASYALLTYM 236 IAHITGLKPG246 DFIHTLGDAH256 IYLNHIEPLK266 IQLQREPRPF276 PKLRILRKVE 286 KIDDFKAEDF296 QIEGYNPHPT306 IKMEMAV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .D16 or .D162 or .D163 or :3D16;style chemicals stick;color identity;select .A:50 or .A:51 or .A:77 or .A:80 or .A:87 or .A:108 or .A:109 or .A:112 or .A:192 or .A:218 or .A:221 or .A:222 or .A:225 or .A:226 or .A:258 or .A:307 or .A:309 or .A:311 or .A:312; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Nolatrexed | Ligand Info | |||||
| Structure Description | Human thymidylate synthase in complex with dUMP and nolatrexed | PDB:5X67 | ||||
| Method | X-ray diffraction | Resolution | 2.13 Å | Mutation | No | [4] |
| PDB Sequence |
HGELQYLGQI
37 QHILRCGVRK47 DDRTGTGTLS57 VFGMQARYSL67 RDEFPLLTTK77 RVFWKGVLEE 87 LLWFIKGSTN97 AKELSSKGVK107 IWDANGSRDF117 LDSLGFSTRE127 EGDLGPVYGF 137 QWRHFGAEYR147 DMESDYSGQG157 VDQLQRVIDT167 IKTNPDDRRI177 IMCAWNPRDL 187 PLMALPPCHA197 LCQFYVVNSE207 LSCQLYQRSG217 DMGLGVPFNI227 ASYALLTYMI 237 AHITGLKPGD247 FIHTLGDAHI257 YLNHIEPLKI267 QLQREPRPFP277 KLRILRKVEK 287 IDDFKAEDFQ297 IEGYNPHPTI307 KMEMAV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7Z9 or .7Z92 or .7Z93 or :37Z9;style chemicals stick;color identity;select .A:87 or .A:108 or .A:109 or .A:112 or .A:218 or .A:221 or .A:222 or .A:225 or .A:226 or .A:258 or .A:311 or .A:312; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 3-Sulfinoalanine | Ligand Info | |||||
| Structure Description | Human Thymidylate Synthase M190K with bound Purpurogallin | PDB:4G2O | ||||
| Method | X-ray diffraction | Resolution | 2.25 Å | Mutation | Yes | [6] |
| PDB Sequence |
PHGELQYLGQ
36 IQHILRCGVR46 KDDRTGTGTL56 SVFGMQARYS66 LRDEFPLLTT76 KRVFWKGVLE 86 ELLWFIKGST96 NAKELSSKGV106 LDSLGFSTRE127 EGDLGPVYGF137 QWRHFGAEYR 147 DMESDYSGQG157 VDQLQRVIDT167 IKTNPDDRRI177 IMAWNPRDLP188 LKALPPHALC 199 QFYVVNSELS209 CQLYQRSGDM219 GLGVPFNIAS229 YALLTYMIAH239 ITGLKPGDFI 249 HTLGDAHIYL259 NHIEPLKIQL269 QREPRPFPKL279 RILRKVEKID289 DFKAEDFQIE 299 GYNPHPTIKM309 E
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CSD or .CSD2 or .CSD3 or :3CSD;style chemicals stick;color identity;select .X:181 or .X:182 or .X:193 or .X:194 or .X:196 or .X:197 or .X:198 or .X:215; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Purpurogallin | Ligand Info | |||||
| Structure Description | Human Thymidylate Synthase M190K with bound Purpurogallin | PDB:4G2O | ||||
| Method | X-ray diffraction | Resolution | 2.25 Å | Mutation | Yes | [6] |
| PDB Sequence |
PHGELQYLGQ
36 IQHILRCGVR46 KDDRTGTGTL56 SVFGMQARYS66 LRDEFPLLTT76 KRVFWKGVLE 86 ELLWFIKGST96 NAKELSSKGV106 LDSLGFSTRE127 EGDLGPVYGF137 QWRHFGAEYR 147 DMESDYSGQG157 VDQLQRVIDT167 IKTNPDDRRI177 IMAWNPRDLP188 LKALPPHALC 199 QFYVVNSELS209 CQLYQRSGDM219 GLGVPFNIAS229 YALLTYMIAH239 ITGLKPGDFI 249 HTLGDAHIYL259 NHIEPLKIQL269 QREPRPFPKL279 RILRKVEKID289 DFKAEDFQIE 299 GYNPHPTIKM309 E
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .TIY or .TIY2 or .TIY3 or :3TIY;style chemicals stick;color identity;select .X:142 or .X:182 or .X:189 or .X:192 or .X:193; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 1,3-propanediphosphonic acid | Ligand Info | |||||
| Structure Description | Human Thymidylate Synthase at low salt conditions with PDPA bound | PDB:2ONB | ||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | Yes | [7] |
| PDB Sequence |
PPHGELQYLG
35 QIQHILRGVR46 KDDRTGTGTL56 SVFGMQARYS66 LRDEFPLLTT76 KRVFWKGVLE 86 ELLWFIKGST96 NAKELSSKGV106 KGDLGPVYGF137 QWRHFGAEYR147 DMESDYSGQG 157 VDQLQRVIDT167 IKTNPDDRRI177 IMAWNPRDLP188 LMALPPHALQ200 FYVVNSELSC 210 QLYQRSGDMG220 LGVPFNIASY230 ALLTYMIAHI240 TGLKPGDFIH250 TLGDAHIYLN 260 HIEPLKIQLQ270 REPRPFPKLR280 ILRKVEKIDD290 FKAEDFQIEG300 YNPHPTIKME 310
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7PA or .7PA2 or .7PA3 or :37PA;style chemicals stick;color identity;select .A:49 or .A:50 or .A:51 or .A:183 or .A:186 or .A:196 or .A:215 or .A:216 or .A:258; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 5-Fluoro-2'-Deoxyuridine-5'-Monophosphate | Ligand Info | |||||
| Structure Description | Crystal structure of His-tag human thymidylate synthase (HT-hTS) in complex with FdUMP | PDB:6QXG | ||||
| Method | X-ray diffraction | Resolution | 2.08 Å | Mutation | No | [8] |
| PDB Sequence |
PPHGELQYLG
35 QIQHILRCGV45 RKDDRTGTGT55 LSVFGMQARY65 SLRDEFPLLT75 TKRVFWKGVL 85 EELLWFIKGS95 TNAKELSSKG105 VKIWDANGSR115 DFLDSLGFST125 REEGDLGPVY 135 GFQWRHFGAE145 YRDMESDYSG155 QGVDQLQRVI165 DTIKTNPDDR175 RIIMCAWNPR 185 DLPLMALPPC195 HALCQFYVVN205 SELSCQLYQR215 SGDMGLGVPF225 NIASYALLTY 235 MIAHITGLKP245 GDFIHTLGDA255 HIYLNHIEPL265 KIQLQREPRP275 FPKLRILRKV 285 EKIDDFKAED295 FQIEGYNPHP305 TIKMEMA
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .UFP or .UFP2 or .UFP3 or :3UFP;style chemicals stick;color identity;select .A:50 or .A:193 or .A:195 or .A:196 or .A:214 or .A:215 or .A:216 or .A:217 or .A:218 or .A:222 or .A:223 or .A:226 or .A:256 or .A:258; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Cysteine Sulfenic Acid | Ligand Info | |||||
| Structure Description | Crystal structure of human thymidylate synthase (hTS) variant R175C | PDB:6QYQ | ||||
| Method | X-ray diffraction | Resolution | 2.25 Å | Mutation | Yes | [3] |
| PDB Sequence |
> Chain A
EPRPPHGELQ 32 YLGQIQHILR42 CGVRKDDTGT55 LSVFGMQARY65 SLRDEFPLLT75 TKRVFWKGVL 85 EELLWFIKGS95 TNAKELSSKG105 VKIWDANGSR115 DFLDSLGFST125 REEGDLGPVY 135 GFQWRHFGAE145 YRDMESDYSG155 QGVDQLQRVI165 DTIKTNPDDC175 RIIMAWNPRD 186 LPLMALPPHA197 LQFYVVNSEL208 SCQLYQRSGD218 MGLGVPFNIA228 SYALLTYMIA 238 HITGLKPGDF248 IHTLGDAHIY258 LNHIEPLKIQ268 LQREPRPFPK278 LRILRKVEKI 288 DDFKAEDFQI298 EGYNPHPTIK308 MEM> Chain B PRPPHGELQY 33 LGQIQHILRG44 VRKDDRTGTG54 TLSVFGMQAR64 YSLRDEFPLL74 TTKRVFWKGV 84 LEELLWFIKG94 STNAKELSSK104 GVKIWDANGS114 RDFLDSLGFS124 TREEGDLGPV 134 YGFQWRHFGA144 EYRDMESDYS154 GQGVDQLQRV164 IDTIKTNPDD174 CRIIMAWNPR 185 DLPLMALPPH196 ALQFYVVNSE207 LSCQLYQRSG217 DMGLGVPFNI227 ASYALLTYMI 237 AHITGLKPGD247 FIHTLGDAHI257 YLNHIEPLKI267 QLQREPRPFP277 KLRILRKVEK 287 IDDFKAEDFQ297 IEGYNPHPTI307 KMEMA> Chain C PRPPHGELQY 33 LGQIQHILRG44 VRKDTGTLSV58 FGMQARYSLR68 DEFPLLTTKR78 VFWKGVLEEL 88 LWFIKGSTNA98 KELSSKGVKI108 WDANGSRDFL118 DSLGFSTREE128 GDLGPVYGFQ 138 WRHFGAEYRD148 MESDYSGQGV158 DQLQRVIDTI168 KTNPDDCRII178 MAWNPRDLPL 189 MALPPHALQF201 YVVNSELSCQ211 LYQRSGDMGL221 GVPFNIASYA231 LLTYMIAHIT 241 GLKPGDFIHT251 LGDAHIYLNH261 IEPLKIQLQR271 EPRPFPKLRI281 LRKVEKIDDF 291 KAEDFQIEGY301 NPHPTIKMEM311 A> Chain D EPRPPHGELQ 32 YLGQIQHILR42 GVRKDDRTGT53 GTLSVFGMQA63 RYSLRDEFPL73 LTTKRVFWKG 83 VLEELLWFIK93 GSTNAKELSS103 KGVKIWDANG113 SRDFLDSLGF123 STREEGDLGP 133 VYGFQWRHFG143 AEYRDMESDY153 SGQGVDQLQR163 VIDTIKTNPD173 DCRIIMCAWN 183 PRDLPLMALP193 PHALQFYVVN205 SELSCQLYQR215 SGDMGLGVPF225 NIASYALLTY 235 MIAHITGLKP245 GDFIHTLGDA255 HIYLNHIEPL265 KIQLQREPRP275 FPKLRILRKV 285 EKIDDFKAED295 FQIEGYNPHP305 TIKMEMA
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CSX or .CSX2 or .CSX3 or :3CSX;style chemicals stick;color identity;select .A:135 or .A:193 or .A:194 or .A:196 or .A:197 or .A:213 or .A:214 or .A:215 or .A:216 or .B:135 or .B:192 or .B:193 or .B:194 or .B:196 or .B:197 or .B:213 or .B:214 or .B:215 or .B:216 or .C:38 or .C:39 or .C:40 or .C:41 or .C:42 or .C:44 or .C:45 or .C:57 or .C:58 or .C:135 or .C:193 or .C:194 or .C:196 or .C:197 or .C:213 or .C:214 or .C:215 or .C:216 or .D:135 or .D:192 or .D:193 or .D:194 or .D:196 or .D:197 or .D:213 or .D:214 or .D:215 or .D:216; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR135[A]
2.930
PRO193[A]
3.335
PRO194[A]
1.345
HIS196[A]
1.342
ALA197[A]
3.942
TYR213[A]
4.522
GLN214[A]
3.413
ARG215[A]
2.924
SER216[A]
3.506
TYR135[B]
2.933
LEU192[B]
4.733
PRO193[B]
3.288
PRO194[B]
1.344
HIS196[B]
1.341
ALA197[B]
3.981
TYR213[B]
4.592
GLN214[B]
3.531
ARG215[B]
2.995
SER216[B]
3.609
GLN38[C]
4.849
HIS39[C]
2.629
ILE40[C]
3.457
LEU41[C]
3.513
ARG42[C]
1.354
GLY44[C]
1.331
VAL45[C]
3.777
SER57[C]
4.970
VAL58[C]
4.544
TYR135[C]
2.931
PRO193[C]
3.418
PRO194[C]
1.336
HIS196[C]
1.336
ALA197[C]
3.836
TYR213[C]
4.530
GLN214[C]
3.439
ARG215[C]
3.092
SER216[C]
3.436
TYR135[D]
2.989
LEU192[D]
4.995
PRO193[D]
3.434
PRO194[D]
1.340
HIS196[D]
1.333
ALA197[D]
3.969
TYR213[D]
4.471
GLN214[D]
3.503
ARG215[D]
3.007
SER216[D]
3.577
|
|||||
| Ligand Name: 2'-Deoxycytidine-5'-Monophosphate | Ligand Info | |||||
| Structure Description | Human thymidylate synthase complexed with dCMP | PDB:5WRN | ||||
| Method | X-ray diffraction | Resolution | 2.39 Å | Mutation | No | [9] |
| PDB Sequence |
MPPHGELQYL
34 GQIQHILRCG44 VRKDTGTLSV58 FGMQARYSLR68 DEFPLLTTKR78 VFWKGVLEEL 88 LWFIKGSTNA98 KELSSKGVKI108 WDANGSRDFL118 DSLGFSTREE128 GDLGPVYGFQ 138 WRHFGAEYRD148 MESDYSGQGV158 DQLQRVIDTI168 KTNPDDRRII178 MCAWNPRDLP 188 LMALPPCHAL198 CQFYVVNSEL208 SCQLYQRSGD218 MGLGVPFNIA228 SYALLTYMIA 238 HITGLKPGDF248 IHTLGDAHIY258 LNHIEPLKIQ268 LQREPRPFPK278 LRILRKVEKI 288 DDFKAEDFQI298 EGYNPHPTIK308 ME
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .DC or .DC2 or .DC3 or :3DC;style chemicals stick;color identity;select .B:193 or .B:195 or .B:196 or .B:214 or .B:215 or .B:216 or .B:217 or .B:218 or .B:222 or .B:223 or .B:226 or .B:256 or .B:258; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2'-deoxyuridylic acid | Ligand Info | |||||
| Structure Description | Human thymidylate synthase complexed with dUMP and Raltitrexed, an antifolate drug, is in the closed conformation | PDB:1HVY | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | Yes | [5] |
| PDB Sequence |
PPHGELQYLG
35 QIQHILRGVR46 KDDRTGTGTL56 SVFGMQARYS66 LRDEFPLLTT76 KRVFWKGVLE 86 ELLWFIKGST96 NAKELSSKGV106 KIWDANGSRD116 FLDSLGFSTR126 EEGDLGPVYG 136 FQWRHFGAEY146 RDMESDYSGQ156 GVDQLQRVID166 TIKTNPDDRR176 IIMCAWNPRD 186 LPLMALPPCH196 ALCQFYVVNS206 ELSCQLYQRS216 GDMGLGVPFN226 IASYALLTYM 236 IAHITGLKPG246 DFIHTLGDAH256 IYLNHIEPLK266 IQLQREPRPF276 PKLRILRKVE 286 KIDDFKAEDF296 QIEGYNPHPT306 IKMEMAV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .UMP or .UMP2 or .UMP3 or :3UMP;style chemicals stick;color identity;select .A:50 or .A:109 or .A:135 or .A:192 or .A:193 or .A:195 or .A:196 or .A:214 or .A:215 or .A:216 or .A:217 or .A:218 or .A:222 or .A:223 or .A:226 or .A:256 or .A:258; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: S,S-(2-Hydroxyethyl)Thiocysteine | Ligand Info | |||||
| Structure Description | Human thymidylate synthase complexed with dUMP and Raltitrexed, an antifolate drug, is in the closed conformation | PDB:1HVY | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | Yes | [5] |
| PDB Sequence |
PPHGELQYLG
35 QIQHILRGVR46 KDDRTGTGTL56 SVFGMQARYS66 LRDEFPLLTT76 KRVFWKGVLE 86 ELLWFIKGST96 NAKELSSKGV106 KIWDANGSRD116 FLDSLGFSTR126 EEGDLGPVYG 136 FQWRHFGAEY146 RDMESDYSGQ156 GVDQLQRVID166 TIKTNPDDRR176 IIMCAWNPRD 186 LPLMALPPCH196 ALCQFYVVNS206 ELSCQLYQRS216 GDMGLGVPFN226 IASYALLTYM 236 IAHITGLKPG246 DFIHTLGDAH256 IYLNHIEPLK266 IQLQREPRPF276 PKLRILRKVE 286 KIDDFKAEDF296 QIEGYNPHPT306 IKMEMAV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CME or .CME2 or .CME3 or :3CME;style chemicals stick;color identity;select .A:38 or .A:39 or .A:40 or .A:41 or .A:42 or .A:44 or .A:45 or .A:57 or .A:58; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 4-Bromobenzene-1,2,3-triol | Ligand Info | |||||
| Structure Description | Human Thymidylate Synthase M190K with bound 4-Bromobenzene-1,2,3-triol | PDB:4G6W | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | Yes | [10] |
| PDB Sequence |
PHGELQYLGQ
36 IQHILRCGVR46 KDDRTGTGTL56 SVFGMQARYS66 LRDEFPLLTT76 KRVFWKGVLE 86 ELLWFIKGST96 NAKELSFLDS120 LGFSTREEGD130 LGPVYGFQWR140 HFGAEYRDME 150 SDYSGQGVDQ160 LQRVIDTIKT170 NPDDRRIIMA181 WNPRDLPLKA191 LPPHALCQFY 202 VVNSELSCQL212 YQRSGDMGLG222 VPFNIASYAL232 LTYMIAHITG242 LKPGDFIHTL 252 GDAHIYLNHI262 EPLKIQLQRE272 PRPFPKLRIL282 RKVEKIDDFK292 AEDFQIEGYN 302 PHPTIKME
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .PBX or .PBX2 or .PBX3 or :3PBX;style chemicals stick;color identity;select .X:142 or .X:182 or .X:189 or .X:192 or .X:193 or .X:194; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: S-Methylthiocysteine | Ligand Info | |||||
| Structure Description | Crystal structure of His-tag human thymidylate synthase (HT-hTS) in complex with dUMP | PDB:6QXH | ||||
| Method | X-ray diffraction | Resolution | 2.04 Å | Mutation | No | [8] |
| PDB Sequence |
PPHGELQYLG
35 QIQHILRGVR46 KDDRTGTGTL56 SVFGMQARYS66 LRDEFPLLTT76 KRVFWKGVLE 86 ELLWFIKGST96 NAKELSSKGV106 KIWDANGSRD116 FLDSLGFSTR126 EEGDLGPVYG 136 FQWRHFGAEY146 RDMESDYSGQ156 GVDQLQRVID166 TIKTNPDDRR176 IIMCAWNPRD 186 LPLMALPPCH196 ALCQFYVVNS206 ELSCQLYQRS216 GDMGLGVPFN226 IASYALLTYM 236 IAHITGLKPG246 DFIHTLGDAH256 IYLNHIEPLK266 IQLQREPRPF276 PKLRILRKVE 286 KIDDFKAEDF296 QIEGYNPHPT306 IKMEMA
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .SCH or .SCH2 or .SCH3 or :3SCH;style chemicals stick;color identity;select .A:38 or .A:39 or .A:40 or .A:41 or .A:42 or .A:44 or .A:45 or .A:57 or .A:58; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 2-{(2z,5s)-4-Hydroxy-2-[(2e)-(2-Hydroxybenzylidene)hydrazinylidene]-2,5-Dihydro-1,3-Thiazol-5-Yl}-N-[3-(Trifluoromethyl)phenyl]acetamide | Ligand Info | |||||
| Structure Description | Structure of human thymidylate synthase in inactive conformation with a novel non-peptidic inhibitor | PDB:4E28 | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [11] |
| PDB Sequence |
PPHGELQYLG
35 QIQHILRCGV45 RKDDRTGTGT55 LSVFGMQARY65 SLRDEFPLLT75 TKRVFWKGVL 85 EELLWFIKGS95 TNAKELSSKD130 LGPVYGFQWR140 HFYSGQGVDQ160 LQRVIDTIKT 170 NPDDRRIIMA181 WNPRDLPLMA191 LPPHALCQFY202 VVNSELSCQL212 YQRSGDMGLG 222 VPFNIASYAL232 LTYMIAHITG242 LKPGDFIHTL252 GDAHIYLNHI262 EPLKIQLQRE 272 PRPFPKLRIL282 RKVEKIDDFK292 AEDFQIEGYN302 PHPTIKMEM
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0MZ or .0MZ2 or .0MZ3 or :30MZ;style chemicals stick;color identity;select .A:77 or .A:78 or .A:79 or .A:80 or .A:83 or .A:87 or .A:101 or .A:102 or .A:103 or .A:104 or .A:130 or .A:131 or .A:132 or .A:133 or .A:220 or .A:221 or .A:222 or .A:224 or .A:225; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-{(2z,5s)-4-Hydroxy-2-[(2e)-(2-Hydroxybenzylidene)hydrazinylidene]-2,5-Dihydro-1,3-Thiazol-5-Yl}-N-[3-(Trifluoromethyl)phenyl]acetamide | Ligand Info | |||||
| Structure Description | Structure of human thymidylate synthase in inactive conformation with a novel non-peptidic inhibitor | PDB:4E28 | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [11] |
| PDB Sequence |
PPHGELQYLG
35 QIQHILRCGV45 RKDDRTGTGT55 LSVFGMQARY65 SLRDEFPLLT75 TKRVFWKGVL 85 EELLWFIKGS95 TNAKELSSKD130 LGPVYGFQWR140 HFYSGQGVDQ160 LQRVIDTIKT 170 NPDDRRIIMA181 WNPRDLPLMA191 LPPHALCQFY202 VVNSELSCQL212 YQRSGDMGLG 222 VPFNIASYAL232 LTYMIAHITG242 LKPGDFIHTL252 GDAHIYLNHI262 EPLKIQLQRE 272 PRPFPKLRIL282 RKVEKIDDFK292 AEDFQIEGYN302 PHPTIKMEM
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9MZ or .9MZ2 or .9MZ3 or :39MZ;style chemicals stick;color identity;select .A:77 or .A:78 or .A:79 or .A:80 or .A:83 or .A:87 or .A:101 or .A:102 or .A:104 or .A:132 or .A:133 or .A:220 or .A:221 or .A:222 or .A:224 or .A:225; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-({4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)-4-chlorobenzoic acid | Ligand Info | |||||
| Structure Description | Crystal structure of human thymidylate synthase Delta (7-29) in complex with dUMP and 2-(4-((2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl)benzamido)-4-chlorobenzoic acid | PDB:6PF3 | ||||
| Method | X-ray diffraction | Resolution | 2.39 Å | Mutation | No | [12] |
| PDB Sequence |
SELQYLGQIQ
38 HILRCGVRKD48 DRTGTGTLSV58 FGMQARYSLR68 DEFPLLTTKR78 VFWKGVLEEL 88 LWFIKGSTNA98 KELSSKGVKI108 WDANGSRDFL118 DSLGFSTREE128 GDLGPVYGFQ 138 WRHFGAEYRD148 MESDYSGQGV158 DQLQRVIDTI168 KTNPDDRRII178 MCAWNPRDLP 188 LMALPPCHAL198 CQFYVVNSEL208 SCQLYQRSGD218 MGLGVPFNIA228 SYALLTYMIA 238 HITGLKPGDF248 IHTLGDAHIY258 LNHIEPLKIQ268 LQREPRPFPK278 LRILRKVEKI 288 DDFKAEDFQI298 EGYNPHPTIK308 MEMAV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .OE7 or .OE72 or .OE73 or :3OE7;style chemicals stick;color identity;select .A:78 or .A:80 or .A:107 or .A:108 or .A:109 or .A:112 or .A:192 or .A:218 or .A:221 or .A:222 or .A:225 or .A:258 or .A:306 or .A:311 or .A:312; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: [2-({4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)-4-methoxyphenyl]acetic acid | Ligand Info | |||||
| Structure Description | Crystal structure of human thymidylate synthase Delta (7-29) in complex with dUMP and 2-(2-(4-((2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl)benzamido)-4-methoxyphenyl)acetic acid | PDB:6PF5 | ||||
| Method | X-ray diffraction | Resolution | 2.39 Å | Mutation | No | [12] |
| PDB Sequence |
SELQYLGQIQ
38 HILRCGVRKD48 DRTGTGTLSV58 FGMQARYSLR68 DEFPLLTTKR78 VFWKGVLEEL 88 LWFIKGSTNA98 KELSSKGVKI108 WDANGSRDFL118 DSLGFSTREE128 GDLGPVYGFQ 138 WRHFGAEYRD148 MESDYSGQGV158 DQLQRVIDTI168 KTNPDDRRII178 MCAWNPRDLP 188 LMALPPCHAL198 CQFYVVNSEL208 SCQLYQRSGD218 MGLGVPFNIA228 SYALLTYMIA 238 HITGLKPGDF248 IHTLGDAHIY258 LNHIEPLKIQ268 LQREPRPFPK278 LRILRKVEKI 288 DDFKAEDFQI298 EGYNPHPTIK308 MEMAV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .OED or .OED2 or .OED3 or :3OED;style chemicals stick;color identity;select .A:78 or .A:80 or .A:107 or .A:108 or .A:109 or .A:112 or .A:192 or .A:218 or .A:221 or .A:222 or .A:225 or .A:258 or .A:306 or .A:311 or .A:312; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-({4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)benzene-1,4-dicarboxylic acid | Ligand Info | |||||
| Structure Description | Crystal structure of TS-DHFR from Cryptosporidium hominis in complex with NADPH, FdUMP and 2-(4-((2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl)benzamido)terephthalic acid | PDB:6PF6 | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [12] |
| PDB Sequence |
SELQYLGQIQ
38 HILRCGVRKD48 DRTGTGTLSV58 FGMQARYSLR68 DEFPLLTTKR78 VFWKGVLEEL 88 LWFIKGSTNA98 KELSSKGVKI108 WDANGSRDFL118 DSLGFSTREE128 GDLGPVYGFQ 138 WRHFGAEYRD148 MESDYSGQGV158 DQLQRVIDTI168 KTNPDDRRII178 MCAWNPRDLP 188 LMALPPCHAL198 CQFYVVNSEL208 SCQLYQRSGD218 MGLGVPFNIA228 SYALLTYMIA 238 HITGLKPGDF248 IHTLGDAHIY258 LNHIEPLKIQ268 LQREPRPFPK278 LRILRKVEKI 288 DDFKAEDFQI298 EGYNPHPTIK308 MEMAV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .OEJ or .OEJ2 or .OEJ3 or :3OEJ;style chemicals stick;color identity;select .B:78 or .B:79 or .B:80 or .B:107 or .B:108 or .B:109 or .B:112 or .B:192 or .B:218 or .B:221 or .B:222 or .B:225 or .B:258 or .B:306 or .B:311 or .B:312; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-{4-[(2-Amino-4-Hydroxy-7h-Pyrrolo[2,3-D]pyrimidin-5-Yl)methyl]benzoyl}-L-Glutamic Acid | Ligand Info | |||||
| Structure Description | Crystal structure of human thymidylate synthase delta(7-29) in complex with dUMP and 2-amino-4-oxo-4,7-dihydro-pyrrolo[2,3-d]pyrimidine-methyl-phenyl-L-glutamic acid | PDB:6OJV | ||||
| Method | X-ray diffraction | Resolution | 2.59 Å | Mutation | No | [13] |
| PDB Sequence |
SELQYLGQIQ
38 HILRCGVRKD48 DRTGTGTLSV58 FGMQARYSLR68 DEFPLLTTKR78 VFWKGVLEEL 88 LWFIKGSTNA98 KELSSKGVKI108 WDANGSRDFL118 DSLGFSTREE128 GDLGPVYGFQ 138 WRHFGAEYRD148 MESDYSGQGV158 DQLQRVIDTI168 KTNPDDRRII178 MCAWNPRDLP 188 LMALPPCHAL198 CQFYVVNSEL208 SCQLYQRSGD218 MGLGVPFNIA228 SYALLTYMIA 238 HITGLKPGDF248 IHTLGDAHIY258 LNHIEPLKIQ268 LQREPRPFPK278 LRILRKVEKI 288 DDFKAEDFQI298 EGYNPHPTIK308 MEMAV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2XB or .2XB2 or .2XB3 or :32XB;style chemicals stick;color identity;select .B:77 or .B:80 or .B:107 or .B:108 or .B:109 or .B:112 or .B:192 or .B:218 or .B:221 or .B:222 or .B:225 or .B:258 or .B:307 or .B:309 or .B:311 or .B:312; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 5-Methoxygramine | Ligand Info | |||||
| Structure Description | Human thymidylate synthase with a fragment bound in the dimer interface | PDB:5X69 | ||||
| Method | X-ray diffraction | Resolution | 2.69 Å | Mutation | No | [4] |
| PDB Sequence |
PPHGELQYLG
35 QIQHILRCGV45 RKDDRTGTGT55 LSVFGMQARY65 SLRDEFPLLT75 TKRVFWKGVL 85 EELLWFIKGS95 TNAKELSSKG105 VKIWDANGSR115 DFLDSLGFST125 REEGDLGPVY 135 GFQWRHFGAE145 YRDMESDYSG155 QGVDQLQRVI165 DTIKTNPDDR175 RIIMCAWNPR 185 DLPLMALPPC195 HALCQFYVVN205 SELSCQLYQR215 SGDMGLGVPF225 NIASYALLTY 235 MIAHITGLKP245 GDFIHTLGDA255 HIYLNHIEPL265 KIQLQREPRP275 FPKLRILRKV 285 EKIDDFKAED295 FQIEGYNPHP305 TIKMEMA
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7ZC or .7ZC2 or .7ZC3 or :37ZC;style chemicals stick;color identity;select .A:142 or .A:143 or .A:144 or .A:145 or .A:183 or .A:185 or .A:186; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: [2-({4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)phenyl]acetic acid | Ligand Info | |||||
| Structure Description | Crystal structure of human thymidylate synthase Delta (7-29) in complex with dUMP and 2-(2-(4-((2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl)benzamido)phenyl)acetic acid | PDB:6PF4 | ||||
| Method | X-ray diffraction | Resolution | 2.85 Å | Mutation | No | [12] |
| PDB Sequence |
SELQYLGQIQ
38 HILRCGVRKD48 DRTGTGTLSV58 FGMQARYSLR68 DEFPLLTTKR78 VFWKGVLEEL 88 LWFIKGSTNA98 KELSSKGVKI108 WDANGSRDFL118 DSLGFSTREE128 GDLGPVYGFQ 138 WRHFGAEYRD148 MESDYSGQGV158 DQLQRVIDTI168 KTNPDDRRII178 MCAWNPRDLP 188 LMALPPCHAL198 CQFYVVNSEL208 SCQLYQRSGD218 MGLGVPFNIA228 SYALLTYMIA 238 HITGLKPGDF248 IHTLGDAHIY258 LNHIEPLKIQ268 LQREPRPFPK278 LRILRKVEKI 288 DDFKAEDFQI298 EGYNPHPTIK308 MEMA
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .OF7 or .OF72 or .OF73 or :3OF7;style chemicals stick;color identity;select .B:80 or .B:107 or .B:108 or .B:109 or .B:112 or .B:192 or .B:218 or .B:221 or .B:222 or .B:225 or .B:258 or .B:309 or .B:311 or .B:312; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-{4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}-D-glutamic acid | Ligand Info | |||||
| Structure Description | Crystal structure of human thymidylate synthase Delta (7-29) in complex with dUMP and 2-amino-4-oxo-4,7-dihydro-pyrrolo[2,3-d]pyrimidine-methyl-phenyl-D-glutamic acid | PDB:6OJU | ||||
| Method | X-ray diffraction | Resolution | 2.88 Å | Mutation | No | [13] |
| PDB Sequence |
SELQYLGQIQ
38 HILRCGVRKD48 DRTGTGTLSV58 FGMQARYSLR68 DEFPLLTTKR78 VFWKGVLEEL 88 LWFIKGSTNA98 KELSSKGVKI108 WDANGSRDFL118 DSLGFSTREE128 GDLGPVYGFQ 138 WRHFGAEYRD148 MESDYSGQGV158 DQLQRVIDTI168 KTNPDDRRII178 MCAWNPRDLP 188 LMALPPCHAL198 CQFYVVNSEL208 SCQLYQRSGD218 MGLGVPFNIA228 SYALLTYMIA 238 HITGLKPGDF248 IHTLGDAHIY258 LNHIEPLKIQ268 LQREPRPFPK278 LRILRKVEKI 288 DDFKAEDFQI298 EGYNPHPTIK308 MEMAV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .D96 or .D962 or .D963 or :3D96;style chemicals stick;color identity;select .B:50 or .B:77 or .B:78 or .B:79 or .B:80 or .B:108 or .B:109 or .B:112 or .B:192 or .B:218 or .B:221 or .B:222 or .B:224 or .B:225 or .B:258 or .B:311 or .B:312; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 3-Amino-2-Benzoyl-4-Methylthieno[2,3-B]pyridin-6-Ol | Ligand Info | |||||
| Structure Description | Human thymidylate synthase complexed with dUMP and 3-amino-2-benzoyl-4-methylthieno[2,3-b]pyridin-6-ol | PDB:5HS3 | ||||
| Method | X-ray diffraction | Resolution | 3.10 Å | Mutation | No | [14] |
| PDB Sequence |
MPPHGELQYL
34 GQIQHILRCG44 VRKDDRTGTG54 TLSVFGMQAR64 YSLRDEFPLL74 TTKRVFWKGV 84 LEELLWFIKG94 STNAKELSSK104 GVKIWDANGS114 RDFLDSLGFS124 TREEGDLGPV 134 YGFQWRHFGA144 EYRDMESDYS154 GQGVDQLQRV164 IDTIKTNPDD174 RRIIMCAWNP 184 RDLPLMALPP194 CHALCQFYVV204 NSELSCQLYQ214 RSGDMGLGVP224 FNIASYALLT 234 YMIAHITGLK244 PGDFIHTLGD254 AHIYLNHIEP264 LKIQLQREPR274 PFPKLRILRK 284 VEKIDDFKAE294 DFQIEGYNPH304 PTIKMEMAV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .KI3 or .KI32 or .KI33 or :3KI3;style chemicals stick;color identity;select .A:50 or .A:51 or .A:87 or .A:108 or .A:109 or .A:112 or .A:117 or .A:192 or .A:218 or .A:221 or .A:222 or .A:225 or .A:226 or .A:258 or .A:311 or .A:312 or .A:313; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Structures of human thymidylate synthase R163K with dUMP, FdUMP and glutathione show asymmetric ligand binding. Acta Crystallogr D Biol Crystallogr. 2011 Jan;67(Pt 1):60-6. | ||||
| REF 2 | Multi-targeted antifolates aimed at avoiding drug resistance form covalent closed inhibitory complexes with human and Escherichia coli thymidylate synthases. J Mol Biol. 2001 Nov 2;313(4):813-29. | ||||
| REF 3 | Structural and Functional Characterization of the Human Thymidylate Synthase (hTS) Interface Variant R175C, New Perspectives for the Development of hTS Inhibitors. Molecules. 2019 Apr 7;24(7):1362. | ||||
| REF 4 | Structural analyses of human thymidylate synthase reveal a site that may control conformational switching between active and inactive states. J Biol Chem. 2017 Aug 11;292(32):13449-13458. | ||||
| REF 5 | Human thymidylate synthase is in the closed conformation when complexed with dUMP and raltitrexed, an antifolate drug. Biochemistry. 2001 Feb 20;40(7):1897-902. | ||||
| REF 6 | Oxidation of Cysteine 195 of Huyman Thymidylate Synthase by Purpurogallin | ||||
| REF 7 | Cooperative inhibition of human thymidylate synthase by mixtures of active site binding and allosteric inhibitors. Biochemistry. 2007 Mar 13;46(10):2823-30. | ||||
| REF 8 | Structural Comparison of Enterococcus faecalis and Human Thymidylate Synthase Complexes with the Substrate dUMP and Its Analogue FdUMP Provides Hints about Enzyme Conformational Variabilities. Molecules. 2019 Mar 31;24(7):1257. | ||||
| REF 9 | Human thymidylate synthase complexed with dCMP | ||||
| REF 10 | Oxidation of Cysteine 195 of Huyman Thymidylate Synthase by Purpurogallin | ||||
| REF 11 | Inhibitor of ovarian cancer cells growth by virtual screening: a new thiazole derivative targeting human thymidylate synthase. J Med Chem. 2012 Nov 26;55(22):10272-6. | ||||
| REF 12 | Structure activity relationship towards design of cryptosporidium specific thymidylate synthase inhibitors. Eur J Med Chem. 2019 Dec 1;183:111673. | ||||
| REF 13 | Understanding the structural basis of species selective, stereospecific inhibition for Cryptosporidium and human thymidylate synthase. FEBS Lett. 2019 Aug;593(15):2069-2078. | ||||
| REF 14 | CETSA screening identifies known and novel thymidylate synthase inhibitors and slow intracellular activation of 5-fluorouracil. Nat Commun. 2016 Mar 24;7:11040. | ||||
If You Find Any Error in Data or Bug in Web Service, Please Kindly Report It to Dr. Zhou and Dr. Zhang.