Structure of PDB 8ofw Chain B Binding Site BS01

Receptor Information
>8ofw Chain B (length=342) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PLVRRLLFLIPPEHAHKLVFAVLRGVAAVAPVRRLLRRLLGPTDPVLAST
VFGVRFPAPLGLAAGFDKDGTALSSWGAMGFGYAEIGTVTAHPQPGNPAP
RLFRLADDRALLNRMGFNNHGARALAIRLARHRPEIPIGVNIGKTKKTPA
GDAVNDYRASARMVGPLASYLVVNVSSPNTPGLRDLQAVESLRPILSAVR
AETSTPVLVKIAPDLSDSDLDDIADLAVELDLAGIVATNTTVSRDGLTTP
GVDRLGPGGISGPPLAQRAVQVLRRLYDRVALISVGGIETADDAWERITA
GASLLQGYTGFIYGGERWAKDIHEGIARRLHDGEAVGSARRR
Ligand information
Ligand IDFMN
InChIInChI=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
InChIKeyFVTCRASFADXXNN-SCRDCRAPSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)O)O)O)O
OpenEye OEToolkits 1.7.6Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
ACDLabs 12.01N=2C(=O)NC(=O)C3=Nc1cc(C)c(C)cc1N(C=23)CC(O)C(O)C(O)COP(=O)(O)O
CACTVS 3.385Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)c2cc1C
CACTVS 3.385Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)c2cc1C
FormulaC17 H21 N4 O9 P
NameFLAVIN MONONUCLEOTIDE;
RIBOFLAVIN MONOPHOSPHATE
ChEMBLCHEMBL1201794
DrugBankDB03247
ZINCZINC000003831425
PDB chain8ofw Chain B Residue 401 [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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PDB8ofw Biochemical characterization of Mycobacterium tuberculosis dihydroorotate dehydrogenase and identification of a selective inhibitor.
Resolution3.8 Å
Binding residue
(original residue number in PDB)		A66 G67 K70 N115 N143 K212 S263 G264 V291 G292 G293 I294 G313 Y314 T315
Binding residue
(residue number reindexed from 1)		A64 G65 K68 N113 N141 K210 S261 G262 V285 G286 G287 I288 G307 Y308 T309
Annotation score1
Enzymatic activity
Enzyme Commision number 1.3.5.2: dihydroorotate dehydrogenase (quinone).
Gene Ontology
Molecular Function
GO:0004152 dihydroorotate dehydrogenase activity
GO:0016491 oxidoreductase activity
GO:0016627 oxidoreductase activity, acting on the CH-CH group of donors
GO:0106430 dihydroorotate dehydrogenase (quinone) activity
Biological Process
GO:0006207 'de novo' pyrimidine nucleobase biosynthetic process
GO:0006221 pyrimidine nucleotide biosynthetic process
GO:0009220 pyrimidine ribonucleotide biosynthetic process
GO:0044205 'de novo' UMP biosynthetic process
Cellular Component
GO:0005737 cytoplasm
GO:0005886 plasma membrane
GO:0016020 membrane

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8ofw, PDBe:8ofw, PDBj:8ofw
PDBsum8ofw
PubMed37278160
UniProtP9WHL1|PYRD_MYCTU Dihydroorotate dehydrogenase (quinone) (Gene Name=pyrD)

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