Structure of PDB 1g0o Chain D Binding Site BS02

Receptor Information
>1g0o Chain D (length=281) Species: 148305 (Pyricularia grisea) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AVTQPRGESKYDAIPGPLGPQSASLEGKVALVTGAGRGIGREMAMELGRR
GCKVIVNYANSTESAEEVVAAIKKNGSDAACVKANVGVVEDIVRMFEEAV
KIFGKLDIVCSNSGVVSFGHVKDVTPEEFDRVFTINTRGQFFVAREAYKH
LEIGGRLILMGSITGQAKAVPKHAVYSGSKGAIETFARCMAIDMADKKIT
VNVVAPGGIKTDMYHAVCREYIPNGENLSNEEVDEYAAVQWSPLRRVGLP
IDIARVVCFLASNDGGWVTGKVIGIDGGACM
Ligand information
Ligand IDPYQ
InChIInChI=1S/C11H11NO/c13-10-5-4-8-2-1-3-9-6-7-12(10)11(8)9/h1-3H,4-7H2
InChIKeyXRJLAOUDSILTFT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341O=C1CCc2cccc3CCN1c23
OpenEye OEToolkits 1.5.0c1cc2c3c(c1)CCN3C(=O)CC2
ACDLabs 10.04O=C3N2c1c(cccc1CC2)CC3
FormulaC11 H11 N O
NamePYROQUILON;
1,2,5,6-TETRAHYDRO-4H-PYRROLO(3,2,1-IJ)QUINOLIN-4-ONE
ChEMBLCHEMBL144366
DrugBankDB02756
ZINCZINC000000173360
PDB chain1g0o Chain D Residue 1407 [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]
PDB1g0o Structures of trihydroxynaphthalene reductase-fungicide complexes: implications for structure-based design and catalysis.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		S164 I165 Y178 G210 M215 C220 Y223
Binding residue
(residue number reindexed from 1)		S162 I163 Y176 G208 M213 C218 Y221
Annotation score1
Binding affinityMOAD: Ki=14nM
Enzymatic activity
Catalytic site (original residue number in PDB) G40 S164 H175 Y178 K182 Y223
Catalytic site (residue number reindexed from 1) G38 S162 H173 Y176 K180 Y221
Enzyme Commision number 1.1.1.252: tetrahydroxynaphthalene reductase.
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
GO:0047039 tetrahydroxynaphthalene reductase activity
Biological Process
GO:0042438 melanin biosynthetic process
Cellular Component
GO:0005575 cellular_component

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1g0o, PDBe:1g0o, PDBj:1g0o
PDBsum1g0o
PubMed11342131
UniProtQ12634|T4HR_PYRO7 Tetrahydroxynaphthalene reductase (Gene Name=MGG_02252)

[Back to BioLiP]