Structure of PDB 7kz4 Chain A Binding Site BS01

Receptor Information
>7kz4 Chain A (length=378) Species: 36329 (Plasmodium falciparum 3D7) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ESYNPEFFLYDIFLKFCLKYIDGEICHDLFLLLGKYNILPYDTSNDSIYA
CTNIKHLDFINPFGVAAGFDKNGVCIDSILKLGFSFIEIGTITPRGQTGN
AKPRIFRDVESRSIINSCGFNNMGCDKVTENLILFRKRQEEDKLLSKHIV
GVSIGKNKDTVNIVDDLKYCINKIGRYADYIAINVSSPNTPGLRDNQEAG
KLKNIILSVKEEIDNLEKNNIMNDEFLWFNTTKKKPLVFVKLAPDLNQEQ
KKEIADVLLETNIDGMIISNTTTQINDIKSFENKKGGVSGAKLKDISTKF
ICEMYNYTNKQIPIIASGGIFSGLDALEKIEAGASVCQLYSCLVFNGMKS
AVQIKRELNHLLYQRGYYNLKEAIGRKH
Ligand information
Ligand IDXC7
InChIInChI=1S/C19H19F3N6O/c1-10-13(8-24-15(10)17(29)27-11(2)16-25-9-26-28-16)18(5-6-18)12-3-4-14(23-7-12)19(20,21)22/h3-4,7-9,11,24H,5-6H2,1-2H3,(H,27,29)(H,25,26,28)/t11-/m1/s1
InChIKeyJUBPRXDFKLPILK-LLVKDONJSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c(c[nH]c1C(=O)NC(C)c2nc[nH]n2)C3(CC3)c4ccc(nc4)C(F)(F)F
CACTVS 3.385C[CH](NC(=O)c1[nH]cc(c1C)C2(CC2)c3ccc(nc3)C(F)(F)F)c4n[nH]cn4
OpenEye OEToolkits 2.0.7Cc1c(c[nH]c1C(=O)N[C@H](C)c2nc[nH]n2)C3(CC3)c4ccc(nc4)C(F)(F)F
ACDLabs 12.01c1nc(C(F)(F)F)ccc1C2(CC2)c3cnc(c3C)C(=O)NC(c4ncnn4)C
CACTVS 3.385C[C@@H](NC(=O)c1[nH]cc(c1C)C2(CC2)c3ccc(nc3)C(F)(F)F)c4n[nH]cn4
FormulaC19 H19 F3 N6 O
Name3-methyl-N-[(1R)-1-(1H-1,2,4-triazol-3-yl)ethyl]-4-{1-[6-(trifluoromethyl)pyridin-3-yl]cyclopropyl}-1H-pyrrole-2-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain7kz4 Chain A Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB7kz4 Potent Antimalarials with Development Potential Identified by Structure-Guided Computational Optimization of a Pyrrole-Based Dihydroorotate Dehydrogenase Inhibitor Series.
Resolution1.75 Å
Binding residue
(original residue number in PDB)		L172 C175 E182 C184 H185 L187 F188 I263 R265 Y528 L531 V532 G535
Binding residue
(residue number reindexed from 1)		L14 C17 E24 C26 H27 L29 F30 I105 R107 Y340 L343 V344 G347
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) G248 N274 F278 S345 N347 T348 K429 N458
Catalytic site (residue number reindexed from 1) G90 N116 F120 S187 N189 T190 K241 N270
Enzyme Commision number 1.3.5.2: dihydroorotate dehydrogenase (quinone).
Gene Ontology
Molecular Function
GO:0004152 dihydroorotate dehydrogenase activity
GO:0016627 oxidoreductase activity, acting on the CH-CH group of donors
Biological Process
GO:0006207 'de novo' pyrimidine nucleobase biosynthetic process
Cellular Component
GO:0005737 cytoplasm
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7kz4, PDBe:7kz4, PDBj:7kz4
PDBsum7kz4
PubMed33876936
UniProtQ08210|PYRD_PLAF7 Dihydroorotate dehydrogenase (quinone), mitochondrial (Gene Name=PFF0160c)

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