Structure of PDB 1ybv Chain B Binding Site BS02

Receptor Information
>1ybv Chain B (length=270) Species: 148305 (Pyricularia grisea) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DAIPGPLGPQSASLEGKVALVTGAGRGIGREMAMELGRRGCKVIVNYANS
TESAEEVVAAIKKNGSDAACVKANVGVVEDIVRMFEEAVKIFGKLDIVCS
NSGVVSFGHVKDVTPEEFDRVFTINTRGQFFVAREAYKHLEIGGRLILMG
SITGQAKAVPKHAVYSGSKGAIETFARCMAIDMADKKITVNVVAPGGIKT
DMYHAVCREYIPNGENLSNEEVDEYAAVQWSPLRRVGLPIDIARVVCFLA
SNDGGWVTGKVIGIDGGACM
Ligand information
Ligand IDBEA
InChIInChI=1S/C9H7N3S/c1-6-3-2-4-7-8(6)12-5-10-11-9(12)13-7/h2-5H,1H3/p+1
InChIKeyDQJCHOQLCLEDLL-UHFFFAOYSA-O
SMILES
SoftwareSMILES
CACTVS 3.341Cc1cccc2sc3[nH+]ncn3c12
OpenEye OEToolkits 1.5.0Cc1cccc2c1n3cn[nH+]c3s2
ACDLabs 10.04n2[nH+]c3sc1c(c(ccc1)C)n3c2
FormulaC9 H8 N3 S
Name5-METHYL-1,2,4-TRIAZOLO[3,4-B]BENZOTHIAZOLE;
TRICYCLAZOLE
ChEMBL
DrugBank
ZINC
PDB chain1ybv Chain B Residue 285 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1ybv Crystal structure of the ternary complex of 1,3,8-trihydroxynaphthalene reductase from Magnaporthe grisea with NADPH and an active-site inhibitor.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		S164 Y178 G210 M215 Y216 Y223 W243
Binding residue
(residue number reindexed from 1)		S151 Y165 G197 M202 Y203 Y210 W230
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) G40 S164 H175 Y178 K182 Y223
Catalytic site (residue number reindexed from 1) G27 S151 H162 Y165 K169 Y210
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:1ybv, PDBe:1ybv, PDBj:1ybv
PDBsum1ybv
PubMed8939741
UniProtQ12634|T4HR_PYRO7 Tetrahydroxynaphthalene reductase (Gene Name=MGG_02252)

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