Structure of PDB 1r31 Chain A Binding Site BS02

Receptor Information
>1r31 Chain A (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 IDMEV
InChIInChI=1S/C6H12O4/c1-6(10,2-3-7)4-5(8)9/h7,10H,2-4H2,1H3,(H,8,9)/p-1/t6-/m1/s1
InChIKeyKJTLQQUUPVSXIM-ZCFIWIBFSA-M
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(CCO)(CC(=O)[O-])O
CACTVS 3.341C[C@@](O)(CCO)CC([O-])=O
ACDLabs 10.04O=C([O-])CC(O)(C)CCO
OpenEye OEToolkits 1.5.0C[C@@](CCO)(CC(=O)[O-])O
CACTVS 3.341C[C](O)(CCO)CC([O-])=O
FormulaC6 H11 O4
Name(R)-MEVALONATE
ChEMBL
DrugBank
ZINC
PDB chain1r31 Chain A Residue 1003 [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]
PDB1r31 Structural Investigations of the Basis for Stereoselectivity from the Binary Complex of HMG-CoA Reductase.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		E83 R261 T264 N271
Binding residue
(residue number reindexed from 1)		E81 R259 T262 N269
Annotation score5
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1r31, PDBe:1r31, PDBj:1r31
PDBsum1r31
PubMed
UniProtP13702|MVAA_PSEMV 3-hydroxy-3-methylglutaryl-coenzyme A reductase (Gene Name=mvaA)

[Back to BioLiP]