Structure of PDB 1g0o Chain D Binding Site BS01

Receptor Information
>1g0o Chain D (length=281) Species: 148305 (Pyricularia grisea) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AVTQPRGESKYDAIPGPLGPQSASLEGKVALVTGAGRGIGREMAMELGRR
GCKVIVNYANSTESAEEVVAAIKKNGSDAACVKANVGVVEDIVRMFEEAV
KIFGKLDIVCSNSGVVSFGHVKDVTPEEFDRVFTINTRGQFFVAREAYKH
LEIGGRLILMGSITGQAKAVPKHAVYSGSKGAIETFARCMAIDMADKKIT
VNVVAPGGIKTDMYHAVCREYIPNGENLSNEEVDEYAAVQWSPLRRVGLP
IDIARVVCFLASNDGGWVTGKVIGIDGGACM
Ligand information
Ligand IDNDP
InChIInChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyACFIXJIJDZMPPO-NNYOXOHSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N
CACTVS 3.341NC(=O)C1=CN(C=CC1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
CACTVS 3.341NC(=O)C1=CN(C=CC1)[C@@H]2O[C@H](CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N
FormulaC21 H30 N7 O17 P3
NameNADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
ChEMBLCHEMBL407009
DrugBankDB02338
ZINCZINC000008215411
PDB chain1g0o Chain D Residue 1403 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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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)		G36 R39 G40 I41 A61 N62 S63 N87 V88 N114 S115 G116 M162 S164 Y178 K182 P208 G210 I211 T213 M215
Binding residue
(residue number reindexed from 1)		G34 R37 G38 I39 A59 N60 S61 N85 V86 N112 S113 G114 M160 S162 Y176 K180 P206 G208 I209 T211 M213
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) G40 S164 H175 Y178 K182 Y223
Catalytic site (residue number reindexed from 1) G38 S162 H173 Y176 K180 Y221
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:1g0o, PDBe:1g0o, PDBj:1g0o
PDBsum1g0o
PubMed11342131
UniProtQ12634|T4HR_PYRO7 Tetrahydroxynaphthalene reductase (Gene Name=MGG_02252)

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