Structure of PDB 4i4b Chain B Binding Site BS02

Receptor Information
>4i4b Chain B (length=376) Species: 32044 (Pseudomonas sp. 'mevalonii') [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LDSRLPAFRNLSPAARLDHIGQLLGLSHDDVSLLANAGALPMDIANGMIE
NVIGTFELPYAVASNFQINGRDVLVPLVVEEPSIVAAASYMAKLARANGG
FTTSSSAPLMHAQVQIVGIQDPLNARLSLLRRKDEIIELANRKDQLLNSL
GGGCRDIEVHTFADTPRGPMLVAHLIVDVRDAMGANTVNTMAEAVAPLME
AITGGQVRLRILSNLADLRLARAQVRITPQQLETAEFSGEAVIEGILDAY
AFAAVDPYRAATHNKGIMNGIDPLIVATGNDWRAVEAGAHAYACRSGHYG
SLTTWEKDNNGHLVGTLEMPMPVGLVGGATKTHPLAQLSLRILGVKTAQA
LAEIAVAVGLAQNLGAMRALATEGIQ
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 chain4i4b Chain B Residue 1001 [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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PDB4i4b A Novel Role for Coenzyme A during Hydride Transfer in 3-Hydroxy-3-methylglutaryl-coenzyme A Reductase.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		D646 L648 L652 R682 D683 A684 M685 G686 A687 N688 T689 L714 N716 D783 G829 G830
Binding residue
(residue number reindexed from 1)		D144 L146 L150 R180 D181 A182 M183 G184 A185 N186 T187 L212 N214 D281 G327 G328
Annotation score4
Enzymatic activity
Enzyme Commision number 1.1.1.88: hydroxymethylglutaryl-CoA reductase.
Gene Ontology
Molecular Function
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

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Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4i4b, PDBe:4i4b, PDBj:4i4b
PDBsum4i4b
PubMed23802607
UniProtP13702|MVAA_PSEMV 3-hydroxy-3-methylglutaryl-coenzyme A reductase (Gene Name=mvaA)

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