Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T15851 | Target Info | |||
| Target Name | Orotidine 5'-monophosphate decarboxylase (UMPS) | ||||
| Synonyms | Uridine 5'-monophosphate synthase; UMP synthase | ||||
| Target Type | Literature-reported Target | ||||
| Gene Name | UMPS | ||||
| Biochemical Class | Pentosyltransferase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | N-Hydroxycytidine 5'-(Dihydrogen Phosphate) | Ligand Info | |||
| Canonical SMILES | C1=CN(C(=O)N=C1NO)C2C(C(C(O2)COP(=O)(O)O)O)O | ||||
| InChI | 1S/C9H14N3O9P/c13-6-4(3-20-22(17,18)19)21-8(7(6)14)12-2-1-5(11-16)10-9(12)15/h1-2,4,6-8,13-14,16H,3H2,(H,10,11,15)(H2,17,18,19)/t4-,6-,7-,8-/m1/s1 | ||||
| InChIKey | DYOUVDKCXLKHKY-XVFCMESISA-N | ||||
| PubChem Compound ID | 21089 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 4HKP Crystal structure of human orotidine 5'-monophosphate decarboxylase complexed with CMP-N3-oxide | ||||||
| Method | X-ray diffraction | Resolution | 1.75 Å | Mutation | No | [1] |
| PDB Sequence |
ELSFGARAEL
44 PRIHPVASKL54 LRLMQKKETN64 LCLSADVSLA74 RELLQLADAL84 GPSICMLKTH 94 VDILNDFTLD104 VMKELITLAK114 CHEFLIFEDR124 KFADIGNTVK134 KQYEGGIFKI 144 ASWADLVNAH154 VVPGSGVVKG164 LQEVGLPLHR174 GCLLIAEMSS184 TGSLATGDYT 194 RAAVRMAEEH204 SEFVVGFISG214 SRVSMKPEFL224 HLTPGVQLEA234 GGDNLGQQYN 244 SPQEVIGKRG254 SDIIIVGRGI264 ISAADRLEAA274 EMYRKAAWEA284 YLSRLG |
|||||
|
|
SER68
3.068
ASP70
2.643
LYS92
2.959
HIS94
2.888
ASP123
3.671
LYS125
2.972
GLU181
3.666
MET182
3.067
SER183
2.685
SER184
4.515
ILE212
4.004
|
|||||
| PDB ID: 4HIB Crystal structure of human orotidine 5'-monophosphate decarboxylase complexed with CMP-N4-OH | ||||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [1] |
| PDB Sequence |
ELSFGARAEL
44 PRIHPVASKL54 LRLMQKKETN64 LCLSADVSLA74 RELLQLADAL84 GPSICMLKTH 94 VDILNDFTLD104 VMKELITLAK114 CHEFLIFEDR124 KFADIGNTVK134 KQYEGGIFKI 144 ASWADLVNAH154 VVPGSGVVKG164 LQEVGLPLHR174 GCLLIAEMSS184 TGSLATGDYT 194 RAAVRMAEEH204 SEFVVGFISG214 SRVSMKPEFL224 HLTPGVQLEA234 GGDNLGQQYN 244 SPQEVIGKRG254 SDIIIVGRGI264 ISAADRLEAA274 EMYRKAAWEA284 YLSRLG |
|||||
|
|
SER68
3.138
ASP70
3.076
LYS92
2.666
HIS94
2.939
PHE121
4.494
ASP123
2.967
LYS125
3.162
ASN152
4.667
ILE179
4.233
GLU181
3.900
MET182
3.440
SER183
3.450
|
|||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Novel cytidine-based orotidine-5'-monophosphate decarboxylase inhibitors with an unusual twist. J Med Chem. 2012 Nov 26;55(22):9988-97. | ||||
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