Target Binding Site Detail
Target General Information | Top | ||||
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Target ID | T99009 | Target Info | |||
Target Name | HUMAN dihydroorotate dehydrogenase (DHODH) | ||||
Synonyms | Dihydroorotate oxidase; Dihydroorotate dehydrogenase (quinone), mitochondrial; DHOdehase; DHODH | ||||
Gene Name | DHODH | ||||
Biochemical Class | CH-CH donor oxidoreductase | ||||
UniProt ID |
Ligand General Information | Top | ||||
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Ligand Name | 1-Deoxy-1-(7,8-dimethyl-2,4-dioxo-3,4-dihydro-2H-benzo[G]pteridin-1-ID-10(5H)-YL)-5-O-phosphonato-D-ribitol | Ligand Info | |||
Canonical SMILES | CC1=CC2=C(C=C1C)N(C3=C(N2)C(=O)NC(=O)N3)CC(C(C(COP(=O)(O)O)O)O)O | ||||
InChI | 1S/C17H23N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,18,22-24H,5-6H2,1-2H3,(H2,27,28,29)(H2,19,20,25,26)/t11-,12+,14-/m0/s1 | ||||
InChIKey | YTNIXZGTHTVJBW-SCRDCRAPSA-N | ||||
PubChem Compound ID | 445395 |
Drug Binding Sites of Target | Top | |||||
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PDB ID: 5K9C Crystal structure of human dihydroorotate dehydrogenase with ML390 | ||||||
Method | X-ray diffraction | Resolution | 1.66 Å | Mutation | No | [1] |
PDB Sequence |
ERFYAEHLMP
44 TLQGLLDPES54 AHRLAVRFTS64 LGLLPRARFQ74 DSDMLEVRVL84 GHKFRNPVGI 94 AAGFDKHGEA104 VDGLYKMGFG114 FVEIGSVTPK124 PQEGNPRPRV134 FRLPEDQAVI 144 NRYGFNSHGL154 SVVEHRLRAR164 QQKQAKLTED174 GLPLGVNLGK184 NKTSVDAAED 194 YAEGVRVLGP204 LADYLVVNVS214 SPNTGKAELR231 RLLTKVLQER241 DGLRRVHRPA 251 VLVKIAPDLT261 SQDKEDIASV271 VKELGIDGLI281 VTNTTVSRPA291 GLQGALRSET 301 GGLSGKPLRD311 LSTQTIREMY321 ALTQGRVPII331 GVGGVSSGQD341 ALEKIRAGAS 351 LVQLYTALTF361 WGPPVVGKVK371 RELEALLKEQ381 GFGGVTDAIG391 ADHRR |
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HIS56
3.609
ALA95
2.005
ALA96
2.114
GLY97
2.422
LYS100
2.044
GLU117
4.881
GLY119
3.690
SER120
2.008
VAL134
3.215
VAL143
2.885
ASN145
2.383
TYR147
2.199
PHE149
3.569
ASN181
2.481
ASN212
2.083
LYS255
1.784
|
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PDB ID: 5K9D Crystal structure of human dihydroorotate dehydrogenase at 1.7 A resolution | ||||||
Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [1] |
PDB Sequence |
YAEHLMPTLQ
47 GLLDPESAHR57 LAVRFTSLGL67 LPRARFQDSD77 MLEVRVLGHK87 FRNPVGIAAG 97 FDKHGEAVDG107 LYKMGFGFVE117 IGSVTPKPQE127 GNPRPRVFRL137 PEDQAVINRY 147 GFNSHGLSVV157 EHRLRARQQK167 QAKLTEDGLP177 LGVNLGKNKT187 SVDAAEDYAE 197 GVRVLGPLAD207 YLVVNVSSPN217 TAGLRSLQGK227 AELRRLLTKV237 LQERDGLRRV 247 HRPAVLVKIA257 PDLTSQDKED267 IASVVKELGI277 DGLIVTNTTV287 SRPAGLQGAL 297 RSETGGLSGK307 PLRDLSTQTI317 REMYALTQGR327 VPIIGVGGVS337 SGQDALEKIR 347 AGASLVQLYT357 ALTFWGPPVV367 GKVKRELEAL377 LKEQGFGGVT387 DAIGADHRR |
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ALA95
2.023
ALA96
2.069
GLY97
2.579
PHE98
4.985
LYS100
2.029
GLU117
4.938
GLY119
3.647
SER120
1.955
VAL134
3.378
VAL143
2.923
ASN145
2.431
TYR147
2.372
PHE149
3.214
ASN181
2.335
VAL210
4.959
ASN212
2.707
LYS255
1.708
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References | Top | ||||
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REF 1 | Development of ML390: A Human DHODH Inhibitor That Induces Differentiation in Acute Myeloid Leukemia. ACS Med Chem Lett. 2016 Sep 28;7(12):1112-1117. |
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