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 T61400 Target Info
Target Name Dihydroorotate dehydrogenase (DHODH)
Synonyms Dihydroorotate oxidase; Dihydroorotate dehydrogenase (quinone), mitochondrial; DHOdehase; DHODH
Target Type Successful Target
Gene Name DHODH
Biochemical Class CH-CH donor oxidoreductase
UniProt ID
PYRD_HUMAN
Ligand General Information  Top
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
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
TLQGLLDPES
54
AHRLAVRFTS
64
LGLLPRARFQ
74
DSDMLEVRVL
84

GHKFRNPVGI
94
AAGFDKHGEA
104
VDGLYKMGFG
114
FVEIGSVTPK
124
PQEGNPRPRV
134

FRLPEDQAVI
144
NRYGFNSHGL
154
SVVEHRLRAR
164
QQKQAKLTED
174
GLPLGVNLGK
184

NKTSVDAAED
194
YAEGVRVLGP
204
LADYLVVNVS
214
SPNTGKAELR
231
RLLTKVLQER
241

DGLRRVHRPA
251
VLVKIAPDLT
261
SQDKEDIASV
271
VKELGIDGLI
281
VTNTTVSRPA
291

GLQGALRSET
301
GGLSGKPLRD
311
LSTQTIREMY
321
ALTQGRVPII
331
GVGGVSSGQD
341

ALEKIRAGAS
351
LVQLYTALTF
361
WGPPVVGKVK
371
RELEALLKEQ
381
GFGGVTDAIG
391

ADHRR
Residue
Distance (Å)
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
Residue
Distance (Å)
THR283
2.171
ASN284
2.482
THR285
2.190
SER305
2.724
GLY306
2.013
LEU309
2.242
VAL333
2.532
GLY334
2.489
GLY335
1.937
VAL336
3.598
GLN354
4.429
LEU355
2.706
TYR356
2.178
THR357
1.823
ALA358
3.989
THR360
4.875
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
GLLDPESAHR
57
LAVRFTSLGL
67
LPRARFQDSD
77
MLEVRVLGHK
87

FRNPVGIAAG
97
FDKHGEAVDG
107
LYKMGFGFVE
117
IGSVTPKPQE
127
GNPRPRVFRL
137

PEDQAVINRY
147
GFNSHGLSVV
157
EHRLRARQQK
167
QAKLTEDGLP
177
LGVNLGKNKT
187

SVDAAEDYAE
197
GVRVLGPLAD
207
YLVVNVSSPN
217
TAGLRSLQGK
227
AELRRLLTKV
237

LQERDGLRRV
247
HRPAVLVKIA
257
PDLTSQDKED
267
IASVVKELGI
277
DGLIVTNTTV
287

SRPAGLQGAL
297
RSETGGLSGK
307
PLRDLSTQTI
317
REMYALTQGR
327
VPIIGVGGVS
337

SGQDALEKIR
347
AGASLVQLYT
357
ALTFWGPPVV
367
GKVKRELEAL
377
LKEQGFGGVT
387

DAIGADHRR
Residue
Distance (Å)
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
Residue
Distance (Å)
ILE281
4.986
THR283
2.218
ASN284
2.613
THR285
2.217
SER305
2.233
GLY306
2.057
LEU309
2.265
VAL333
2.451
GLY334
2.435
GLY335
1.917
VAL336
3.616
GLN354
4.406
LEU355
2.645
TYR356
2.139
THR357
1.820
ALA358
3.946
THR360
4.640
References  Top
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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