Structure of PDB 6dio Chain A Binding Site BS01

Receptor Information
>6dio Chain A (length=376) 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
QLGEIAAAVGLAQNLGALRALATEGI
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)		D146 V148 L152 R182 D183 A184 M185 G186 A187 N188 T189 L214 N216 D283 V328 G329 G330
Binding residue
(residue number reindexed from 1)		D145 V147 L151 R181 D182 A183 M184 G185 A186 N187 T188 L213 N215 D282 V327 G328 G329
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]