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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 ID PYQ InChI InChI=1S/C11H11NO/c13-10-5-4-8-2-1-3-9-6-7-12(10)11(8)9/h1-3H,4-7H2 InChIKey XRJLAOUDSILTFT-UHFFFAOYSA-N SMILES Software SMILES CACTVS 3.341 O=C1CCc2cccc3CCN1c23 OpenEye OEToolkits 1.5.0 c1cc2c3c(c1)CCN3C(=O)CC2 ACDLabs 10.04 O=C3N2c1c(cccc1CC2)CC3 Formula C11 H11 N O Name PYROQUILON; 1,2,5,6-TETRAHYDRO-4H-PYRROLO(3,2,1-IJ)QUINOLIN-4-ONE ChEMBL CHEMBL144366 DrugBank DB02756 ZINC ZINC000000173360 PDB chain 1g0o Chain B Residue 1405 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure Global view Local view Structure 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] PDB 1g0o Structures of trihydroxynaphthalene reductase-fungicide complexes: implications for structure-based design and catalysis. Resolution 1.7 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 score 1 Binding affinity MOAD: 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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