Structure of PDB 6uy4 Chain A Binding Site BS01

Receptor Information
>6uy4 Chain A (length=354) Species: 6183 (Schistosoma mansoni) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SGNEHFYKDWFLPTARLLVRDGETAHNLSVYLASYGFIPHKQRNSFPQLK
CKVFGLEFDHPIGLAAGFDKDGKAFMGLLNAGFSHIEVGTVTPNPQLGNA
RPRIFRWTEKEAVVNRCGFNSDGHDAVYERLKDRPWEGRGVIGVNLGCNK
TSADPTADYVAGVRKFGEVADYLVINVSSPNTPGLRSLQTKEKLRDLLSK
VLAARNQLSKKTPILLKISPDENDQNLKDIVEVALDSKTRIDGMIISNTT
LTTYEEAVACGAAPIPGNNKQNVVYGGLSGRPLFEKSTDCLRKVSALTKG
AIPLIGVGGISCGEDALSKLNAGASLVQLYTSFVYQGPPVAHKVAREINK
LKMT
Ligand information
Ligand IDQLA
InChIInChI=1S/C16H10FNO3/c17-9-5-7-10(8-6-9)18-13-14(19)11-3-1-2-4-12(11)15(20)16(13)21/h1-8,18,21H
InChIKeyAVGHWZUEYVXFON-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc2c(c1)C(=O)C(=C(C2=O)O)Nc3ccc(cc3)F
ACDLabs 12.01C1(c3c(C(C(=C1O)Nc2ccc(cc2)F)=O)cccc3)=O
CACTVS 3.385OC1=C(Nc2ccc(F)cc2)C(=O)c3ccccc3C1=O
FormulaC16 H10 F N O3
Name2-[(4-fluorophenyl)amino]-3-hydroxynaphthalene-1,4-dione
ChEMBLCHEMBL4566973
DrugBank
ZINC
PDB chain6uy4 Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB6uy4 Structural basis for the function and inhibition of dihydroorotate dehydrogenase from Schistosoma mansoni.
Resolution2.796 Å
Binding residue
(original residue number in PDB)		A49 H50 S53 I128 R130 F357 V358
Binding residue
(residue number reindexed from 1)		A25 H26 S29 I104 R106 F333 V334
Annotation score1
Binding affinityBindingDB: IC50=1000nM
Enzymatic activity
Catalytic site (original residue number in PDB) N139 F143 S203 N205 T206 K241 N272
Catalytic site (residue number reindexed from 1) N115 F119 S179 N181 T182 K217 N248
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6uy4, PDBe:6uy4, PDBj:6uy4
PDBsum6uy4
PubMed32428996
UniProtG4VFD7

[Back to BioLiP]