Structure of PDB 1doh Chain A Binding Site BS01

Receptor Information
>1doh 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 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 chain1doh Chain A Residue 500 [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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PDB1doh Structures of trihydroxynaphthalene reductase-fungicide complexes: implications for structure-based design and catalysis.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		G36 R39 G40 I41 A61 N62 S63 N87 V88 N114 S115 G116 M162 Y178 K182 P208 G210 I211 T213 M215
Binding residue
(residue number reindexed from 1)		G26 R29 G30 I31 A51 N52 S53 N77 V78 N104 S105 G106 M152 Y168 K172 P198 G200 I201 T203 M205
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) G40 S164 H175 Y178 K182 Y223
Catalytic site (residue number reindexed from 1) G30 S154 H165 Y168 K172 Y213
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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