Structure of PDB 7t5k Chain B Binding Site BS01

Receptor Information
>7t5k Chain B (length=335) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YYPFVRKALFQLDPERAHEFTFQQLRRITGTPFEALVRQKVPAKPVNCMG
LTFKNPLGLAAGLDKDGECIDALGAMGFGSIEIGTVTPRPQPGNDKPRLF
RLVDAEGLINRMGFNNLGVDNLVENVKKAHYDGVLGINIGKNKDTPVEQG
KDDYLICMEKIYAYAGYIAINISSPNTPGLRTLQYGEALDDLLTAIKNKQ
NDLQAMHHKYVPIAVKIAPDLSEEELIQVADSLVRHNIDGVIATNTTLDR
SLVQGMKNCDQTGGLSGRPLQLKSTEIIRRLSLELNGRLPIIGVGGIDSV
IAAREKIAAGASLVQIYSGFIFKGPPLIKEIVTHI
Ligand information
Ligand IDHQO
InChIInChI=1S/C16H21NO2/c1-2-3-4-5-6-9-13-12-16(18)14-10-7-8-11-15(14)17(13)19/h7-8,10-12,18H,2-6,9H2,1H3
InChIKeyNZPACTGCRWDXCJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CCCCCCCc1cc(O)c2ccccc2[n+]1[O-]
OpenEye OEToolkits 1.5.0CCCCCCCc1cc(c2ccccc2[n+]1[O-])O
ACDLabs 10.04[O-][n+]2c1ccccc1c(O)cc2CCCCCCC
FormulaC16 H21 N O2
Name2-HEPTYL-4-HYDROXY QUINOLINE N-OXIDE;
2-HEPTYL-1-OXY-QUINOLIN-4-OL
ChEMBLCHEMBL1233401
DrugBankDB07918
ZINCZINC000001529909
PDB chain7t5k Chain B Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7t5k Structural insights into inhibition of the drug target dihydroorotate dehydrogenase by bacterial hydroxyalkylquinolines.
Resolution2.25 Å
Binding residue
(original residue number in PDB)		H19 T22 L100 R102 L109 F321 I322
Binding residue
(residue number reindexed from 1)		H18 T21 L99 R101 L108 F320 I321
Annotation score1
Enzymatic activity
Enzyme Commision number 1.3.5.2: dihydroorotate dehydrogenase (quinone).
Gene Ontology
Molecular Function
GO:0004152 dihydroorotate dehydrogenase activity
GO:0010181 FMN binding
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:0005829 cytosol
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:7t5k, PDBe:7t5k, PDBj:7t5k
PDBsum7t5k
PubMed35441142
UniProtP0A7E1|PYRD_ECOLI Dihydroorotate dehydrogenase (quinone) (Gene Name=pyrD)

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