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Structure of PDB 1iy8 Chain F Binding Site BS01

Receptor Information
>1iy8 Chain F (length=258) Species: 144185 (Leifsonia aquatica) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RFTDRVVLITGGGSGLGRATAVRLAAEGAKLSLVDVSSEGLEASKAAVLE
TAPDAEVLTTVADVSDEAQVEAYVTATTERFGRIDGFFNNAGIEGKQNPT
ESFTAAEFDKVVSINLRGVFLGLEKVLKIMREQGSGMVVNTASVGGIRGI
GNQSGYAAAKHGVVGLTRNSAVEYGRYGIRINAIAPGAIWTPMVENSMKQ
LDPENPRKAAEEFIQVNPSKRYGEAPEIAAVVAFLLSDDASYVNATVVPI
DGGQSAAY
Ligand information
Ligand IDNAD
InChIInChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyBAWFJGJZGIEFAR-NNYOXOHSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N
CACTVS 3.341NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N
FormulaC21 H27 N7 O14 P2
NameNICOTINAMIDE-ADENINE-DINUCLEOTIDE
ChEMBLCHEMBL1234613
DrugBankDB14128
ZINC
PDB chain1iy8 Chain F Residue 6268 [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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PDB1iy8 The Crystal Structure and Stereospecificity of Levodione Reductase from Corynebacterium aquaticum M-13
Resolution1.6 Å
Binding residue
(original residue number in PDB)		G20 S23 G24 L25 D44 V45 A71 D72 V73 N99 I102 T150 S152 Y165 K169 P195 G196 T200 P201 M202
Binding residue
(residue number reindexed from 1)		G11 S14 G15 L16 D35 V36 A62 D63 V64 N90 I93 T141 S143 Y156 K160 P186 G187 T191 P192 M193
Annotation score4
Binding affinityMOAD: Ki=23.8mM
Enzymatic activity
Catalytic site (original residue number in PDB) G24 S152 Q162 Y165 K169
Catalytic site (residue number reindexed from 1) G15 S143 Q153 Y156 K160
Enzyme Commision number 1.1.1.-
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
GO:0016616 oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor

View graph for
Molecular Function
External links
PDB RCSB:1iy8, PDBe:1iy8, PDBj:1iy8
PDBsum1iy8
PubMed12621044
UniProtQ9LBG2|LVR_LEIAQ Levodione reductase (Gene Name=lvr)

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