Structure of PDB 1ybv Chain A Binding Site BS01

Receptor Information
>1ybv Chain A (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 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 chain1ybv Chain A Residue 284 [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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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)		G36 R39 G40 I41 A61 N62 S63 N87 V88 N114 S115 G116 M162 S164 K182 P208 G210 I211 T213 M215
Binding residue
(residue number reindexed from 1)		G23 R26 G27 I28 A48 N49 S50 N74 V75 N101 S102 G103 M149 S151 K169 P195 G197 I198 T200 M202
Annotation score4
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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