Structure of PDB 1g0o Chain B Binding Site BS02

Receptor Information
>1g0o Chain B (length=272) Species: 148305 (Pyricularia grisea) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KYDAIPGPLGPQSASLEGKVALVTGAGRGIGREMAMELGRRGCKVIVNYA
NSTESAEEVVAAIKKNGSDAACVKANVGVVEDIVRMFEEAVKIFGKLDIV
CSNSGVVSFGHVKDVTPEEFDRVFTINTRGQFFVAREAYKHLEIGGRLIL
MGSITGQAKAVPKHAVYSGSKGAIETFARCMAIDMADKKITVNVVAPGGI
KTDMYHAVCREYIPNGENLSNEEVDEYAAVQWSPLRRVGLPIDIARVVCF
LASNDGGWVTGKVIGIDGGACM
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 B Residue 1405 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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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)		S153 I154 Y167 G199 M204 C209 Y212
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) G29 S153 H164 Y167 K171 Y212
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

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

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