Structure of PDB 1g0n Chain A Binding Site BS02

Receptor Information
>1g0n Chain A (length=273) Species: 148305 (Pyricularia grisea) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SKYDAIPGPLGPQSASLEGKVALVTGAGRGIGREMAMELGRRGCKVIVNY
ANSTESAEEVVAAIKKNGSDAACVKANVGVVEDIVRMFEEAVKIFGKLDI
VCSNSGVVSFGHVKDVTPEEFDRVFTINTRGQFFVAREAYKHLEIGGRLI
LMGSITGQAKAVPKHAVYSGSKGAIETFARCMAIDMADKKITVNVVAPGG
IKTDMYHAVCREYIPNGENLSNEEVDEYAAVQWSPLRRVGLPIDIARVVC
FLASNDGGWVTGKVIGIDGGACM
Ligand information
Ligand IDPHH
InChIInChI=1S/C8H2Cl4O2/c9-4-2-1-14-8(13)3(2)5(10)7(12)6(4)11/h1H2
InChIKeyNMWKWBPNKPGATC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C1OCc2c1c(Cl)c(Cl)c(Cl)c2Cl
CACTVS 3.341Clc1c(Cl)c(Cl)c2C(=O)OCc2c1Cl
OpenEye OEToolkits 1.5.0C1c2c(c(c(c(c2Cl)Cl)Cl)Cl)C(=O)O1
FormulaC8 H2 Cl4 O2
Name4,5,6,7-TETRACHLORO-PHTHALIDE;
4,5,6,7-TETRACHLORO-3H-ISOBENZOFURAN-1-ONE
ChEMBLCHEMBL357452
DrugBankDB03302
ZINCZINC000002012697
PDB chain1g0n Chain A Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1g0n Structures of trihydroxynaphthalene reductase-fungicide complexes: implications for structure-based design and catalysis.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		S164 Y178 G210 M215 Y216 C220 Y223 W243
Binding residue
(residue number reindexed from 1)		S154 Y168 G200 M205 Y206 C210 Y213 W233
Annotation score1
Binding affinityMOAD: Ki=25nM
Enzymatic activity
Catalytic site (original residue number in PDB) G40 S164 H175 Y178 K182
Catalytic site (residue number reindexed from 1) G30 S154 H165 Y168 K172
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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Biological Process
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Cellular Component
External links
PDB RCSB:1g0n, PDBe:1g0n, PDBj:1g0n
PDBsum1g0n
PubMed11342131
UniProtQ12634|T4HR_PYRO7 Tetrahydroxynaphthalene reductase (Gene Name=MGG_02252)

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