Structure of PDB 6dio Chain B Binding Site BS01

Receptor Information
>6dio Chain B (length=427) Species: 80866 (Delftia acidovorans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VADSRLPNFRALTPAQRRDFLADACGLSDAERALLAAPGALPLALADGMI
ENVFGSFELPLGVAGNFRVNGRDVLVPMAVEEPSVVAAASYMAKLAREDG
GFQTSSTLPLMRAQVQVLGVTDPHGARLAVLQARAQIIERANSRDKVLIG
LGGGCKDIEVHVFPDTPRGPMLVVHLIVDVRDAMGANTVNTMAESVAPLV
EKITGGSVRLRILSNLADLRLARARVRLTPQTLATQDRSGEEIIEGVLDA
YTFAAIDPYRAATHNKGIMNGIDPVIVATGNDWRAVEAGAHAYASRSGSY
TSLTRWEKDAGGALVGSIELPMPVGLVGGATKTHPLARLALKIMDLQSAQ
QLGEIAAAVGLAQNLGALRALATEGIQRGHMALHARNIALVAGATGDEVD
AVARQLAAEHDVRTDRALEVLAALRAR
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 chain6dio Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB6dio New Crystallographic Snapshots of Large Domain Movements in Bacterial 3-Hydroxy-3-methylglutaryl Coenzyme A Reductase.
Resolution2.14 Å
Binding residue
(original residue number in PDB)		E83 K267 R428
Binding residue
(residue number reindexed from 1)		E82 K266 R427
Annotation score4
Enzymatic activity
Enzyme Commision number 1.1.1.88: hydroxymethylglutaryl-CoA reductase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004420 hydroxymethylglutaryl-CoA reductase (NADPH) activity
GO:0016491 oxidoreductase activity
GO:0016616 oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
GO:0140643 hydroxymethylglutaryl-CoA reductase (NADH) activity
Biological Process
GO:0015936 coenzyme A metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6dio, PDBe:6dio, PDBj:6dio
PDBsum6dio
PubMed30199631
UniProtA9BQX8

[Back to BioLiP]