Structure of PDB 4cq9 Chain B Binding Site BS01

Receptor Information

>4cq9 Chain B (length=367) Species: 5833 (Plasmodium falciparum)

FLYDIFLKFCLKYIDGEICHDLFLLLGKYNILPYDTSNDSIYACTNIKHL
DFINPFGVAAGFDKNGVCIDSILKLGFSFIEIGTITPRGQTGNAKPRIFR
DVESRSIINSCGFNNMGCDKVTENLILFRKRQEEDKLLSKHIVGVSIGKN
KDTVNIVDDLKYCINKIGRYADYIAINVSSPNTPGLRDNQEAGKLKNIIL
SVKEEIDNLEKNNFLWFNTTKKKPLVFVKLAPDLNQEQKKEIADVLLETN
IDGMIISNTTTQINDIKSFENKKGGVSGAKLKDISTKFICEMYNYTNKQI
PIIASGGIFSGLDALEKIEAGASVCQLYSCLVFNGMKSAVQIKRELNHLL
YQRGYYNLKEAIGRKHS

Ligand information

• Ligand ID: FMN
• InChI: InChI=1S/C17H21N4O9P/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/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1
• InChIKey: FVTCRASFADXXNN-SCRDCRAPSA-N
• SMILES:
  OpenEye OEToolkits 1.7.6: Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)O)O)O)O
  OpenEye OEToolkits 1.7.6: Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
  ACDLabs 12.01: N=2C(=O)NC(=O)C3=Nc1cc(C)c(C)cc1N(C=23)CC(O)C(O)C(O)COP(=O)(O)O
  CACTVS 3.385: Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)c2cc1C
  CACTVS 3.385: Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)c2cc1C
• Formula: C17 H21 N4 O9 P
• Name: FLAVIN MONONUCLEOTIDE;
  RIBOFLAVIN MONOPHOSPHATE
• ChEMBL: CHEMBL1201794
• DrugBank: DB03247
• ZINC: ZINC000003831425
• PDB chain: 4cq9 Chain B Residue 800

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4cq9 In Vitro Resistance Selections for Plasmodium Falciparum Dihydroorotate Dehydrogenase Inhibitors Give Mutants with Multiple Point Mutations in the Drug-Binding Site and Altered Growth.
• Resolution: 2.72 Å
• Binding residue (original residue number in PDB): A225 G226 K229 T249 I263 N274 N342 K429 T459 S477 G478 S505 G506 G507 Y528 S529
• Binding residue (residue number reindexed from 1): A60 G61 K64 T84 I98 N109 N177 K229 T259 S277 G278 S305 G306 G307 Y328 S329
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): G248 N274 F278 S345 N347 T348 K429 N458
• Catalytic site (residue number reindexed from 1): G83 N109 F113 S180 N182 T183 K229 N258
• 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

External links

• PDB: RCSB:4cq9, PDBe:4cq9, PDBj:4cq9
• PDBsum: 4cq9
• PubMed: 24782313
• UniProt: Q08210|PYRD_PLAF7 Dihydroorotate dehydrogenase (quinone), mitochondrial (Gene Name=PFF0160c)