Structure of PDB 6ixm Chain D Binding Site BS01

Receptor Information
>6ixm Chain D (length=248) Species: 1345601 (Chryseobacterium sp. CA49) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GILDNKVALVTGAGSGIGLAVAHSYAKEGAKVIVSDINEDHGNKAVEDIK
AQGGEASFVKADTSNPEEVEALVKRTVEIYGRLDIACNNAGIGGEQALAG
DYGLDSWRKVLSINLDGVFYGCKYELEQMEKNGGGVIVNMASIHGIVAAP
LSSAYTSAKHAVVGLTKNIGAEYGQKNIRCNAVGPAYIETPLLESLTKEM
KEALISKHPMGRLGKPEEVAELVLFLSSEKSSFMTGGYYLVDGGYTAV
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 chain6ixm Chain D Residue 301 [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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PDB6ixm Structure-guided engineering of ChKRED20 from Chryseobacterium sp. CA49 for asymmetric reduction of aryl ketoesters.
Resolution1.601 Å
Binding residue
(original residue number in PDB)		G13 S16 G17 I18 D37 A62 D63 T64 N90 A91 M141 S143 Y156 K160 P186 A187 I189 L193
Binding residue
(residue number reindexed from 1)		G12 S15 G16 I17 D36 A61 D62 T63 N89 A90 M140 S142 Y155 K159 P185 A186 I188 L192
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) G17 S143 Y156 K160
Catalytic site (residue number reindexed from 1) G16 S142 Y155 K159
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity

View graph for
Molecular Function
External links
PDB RCSB:6ixm, PDBe:6ixm, PDBj:6ixm
PDBsum6ixm
PubMed30885322
UniProtX2D0L0

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