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 T01318 Target Info
Target Name Plasmodium Dihydroorotate dehydrogenase (Malaria DHOdehase)
Synonyms PFF0160c; Mitochondrially bound dihydroorotate-ubiqui oxidoreductase; Dihydroorotate oxidase of Plasmodium falciparum; Dihydroorotate dehydrogenase of Plasmodium falciparum; DHOdehase of Plasmodium falciparum; DHODase; DHODH of Plasmodium falciparum; DHOD
Target Type Successful Target
Gene Name Malaria DHOdehase
Biochemical Class CH-CH donor oxidoreductase
UniProt ID
PYRD_PLAF7
Ligand General Information  Top
Ligand Name Sulfur, [4-[[2-(1,1-difluoroethyl)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]pentafluoro-, (OC-6-21)- Ligand Info
Canonical SMILES CC1=NC2=NC(=NN2C(=C1)NC3=CC=C(C=C3)S(F)(F)(F)(F)F)C(C)(F)F
InChI 1S/C14H12F7N5S/c1-8-7-11(26-13(22-8)24-12(25-26)14(2,15)16)23-9-3-5-10(6-4-9)27(17,18,19,20)21/h3-7,23H,1-2H3
InChIKey OIZSVTOIBNSVOS-UHFFFAOYSA-N
PubChem Compound ID 51347395
Drug Binding Sites of Target  Top
PDB ID: 5BOO      Crystal structure of Plasmodium falciparum dihydroorotate dehydrogenase bound with Inhibitor DSM265
Method X-ray diffraction Resolution 2.80 Å Mutation No [1]
PDB Sequence
NPEFFLYDIF
171
LKFCLKYIDG
181
EICHDLFLLL
191
GKYNILPYDT
201
SNDSIYACTN
211

IKHLDFINPF
221
GVAAGFDKNG
231
VCIDSILKLG
241
FSFIEIGTIT
251
PRGQTGNAKP
261

RIFRDVESRS
271
IINSCGFNNM
281
GCDKVTENLI
291
LFRKRQEEDK
301
LLSKHIVGVS
311

IGKNKDTVNI
321
VDDLKYCINK
331
IGRYADYIAI
341
NVSSPNTPGL
351
RDNQEAGKLK
361

NIILSVKEEI
371
DNLEKNNIMN
381
DEFLWFNTTK
421
KKPLVFVKLA
431
PDLNQEQKKE
441

IADVLLETNI
451
DGMIISNTTT
461
QINDIKSFEN
471
KKGGVSGAKL
481
KDISTKFICE
491

MYNYTNKQIP
501
IIASGGIFSG
511
LDALEKIEAG
521
ASVCQLYSCL
531
VFNGMKSAVQ
541

IKRELNHLLY
551
QRGYYNLKEA
561
IGRK
Residue
Distance (Å)
LEU172
2.311
LYS173
4.797
CYS175
3.066
LEU176
2.403
GLY181
2.619
GLU182
3.300
CYS184
2.940
HIS185
2.446
PHE188
2.406
LEU189
3.535
GLY192
4.823
LEU197
2.300
PHE227
2.397
Residue
Distance (Å)
CYS233
4.307
ILE237
3.097
LEU240
2.389
ILE263
2.162
PHE264
4.777
ARG265
2.092
ILE272
2.112
ASN274
4.885
TYR528
3.483
LEU531
2.895
VAL532
2.568
GLY535
3.674
MET536
2.348
PDB ID: 4RX0      Crystal structure of Plasmodium falciparum dihydroorotate dehydrogenase bound with Inhibitor DSM265
Method X-ray diffraction Resolution 2.25 Å Mutation No [1]
PDB Sequence
YNPEFFLYDI
170
FLKFCLKYID
180
GEICHDLFLL
190
LGKYNILPYD
200
TSNDSIYACT
210

NIKHLDFINP
220
FGVAAGFDKN
230
GVCIDSILKL
240
GFSFIEIGTI
250
TPRGQTGNAK
260

PRIFRDVESR
270
SIINSCGFNN
280
MGCDKVTENL
290
ILFRKRQEED
300
KLLSKHIVGV
310

SIGKNKDTVN
320
IVDDLKYCIN
330
KIGRYADYIA
340
INVSSPEAGK
359
LKNIILSVKE
369

EIDNLEKNNI
379
MNDEFLWFNT
419
TKKKPLVFVK
429
LAPDLNQEQK
439
KEIADVLLET
449

NIDGMIISNT
459
TTQINDIKSF
469
ENKKGGVSGA
479
KLKDISTKFI
489
CEMYNYTNKQ
499

IPIIASGGIF
509
SGLDALEKIE
519
AGASVCQLYS
529
CLVFNGMKSA
539
VQIKRELNHL
549

LYQRGYYNLK
559
EAIGRKH
Residue
Distance (Å)
LEU172
2.211
LYS173
4.683
CYS175
2.882
LEU176
2.342
GLY181
2.544
GLU182
3.189
CYS184
2.911
HIS185
2.374
PHE188
2.281
LEU189
3.506
LEU197
2.467
PHE227
2.522
Residue
Distance (Å)
CYS233
4.627
ILE237
3.119
LEU240
2.369
ILE263
2.108
PHE264
4.658
ARG265
1.877
ILE272
2.274
TYR528
3.634
LEU531
3.016
VAL532
2.715
GLY535
3.586
MET536
2.309
References  Top
REF 1 A long-duration dihydroorotate dehydrogenase inhibitor (DSM265) for prevention and treatment of malaria. Sci Transl Med. 2015 Jul 15;7(296):296ra111.

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