Structure of PDB 1doh Chain B Binding Site BS02

Receptor Information
>1doh Chain B (length=271) Species: 148305 (Pyricularia grisea) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YDAIPGPLGPQSASLEGKVALVTGAGRGIGREMAMELGRRGCKVIVNYAN
STESAEEVVAAIKKNGSDAACVKANVGVVEDIVRMFEEAVKIFGKLDIVC
SNSGVVSFGHVKDVTPEEFDRVFTINTRGQFFVAREAYKHLEIGGRLILM
GSITGQAKAVPKHAVYSGSKGAIETFARCMAIDMADKKITVNVVAPGGIK
TDMYHAVCREYIPNGENLSNEEVDEYAAVQWSPLRRVGLPIDIARVVCFL
ASNDGGWVTGKVIGIDGGACM
Ligand information
Ligand IDNID
InChIInChI=1S/C9H5NO3/c11-9-5-4-6-7(9)2-1-3-8(6)10(12)13/h1-5H
InChIKeyUUNZJPCKMDLQPO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[O-][N+](=O)c1cccc2C(=O)C=Cc12
OpenEye OEToolkits 1.5.0c1cc2c(c(c1)[N+](=O)[O-])C=CC2=O
ACDLabs 10.04[O-][N+](=O)c1cccc2c1C=CC2=O
FormulaC9 H5 N O3
Name4-NITRO-INDEN-1-ONE
ChEMBL
DrugBankDB04479
ZINCZINC000003871028
PDB chain1doh Chain B Residue 503 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1doh Structures of trihydroxynaphthalene reductase-fungicide complexes: implications for structure-based design and catalysis.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		Y178 G210 Y216 C220 Y223 M283
Binding residue
(residue number reindexed from 1)		Y166 G198 Y204 C208 Y211 M271
Annotation score1
Binding affinityMOAD: Ki=2.4nM
Enzymatic activity
Catalytic site (original residue number in PDB) G40 S164 H175 Y178 K182 Y223
Catalytic site (residue number reindexed from 1) G28 S152 H163 Y166 K170 Y211
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:1doh, PDBe:1doh, PDBj:1doh
PDBsum1doh
PubMed11342131
UniProtQ12634|T4HR_PYRO7 Tetrahydroxynaphthalene reductase (Gene Name=MGG_02252)

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