Structure of PDB 1r31 Chain B Binding Site BS02

Receptor Information
>1r31 Chain B (length=375) 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
LAEIAVAVGLAQNLGAMRALATEGI
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 B Residue 1004 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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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)		E583 R761 T764 K767 N771
Binding residue
(residue number reindexed from 1)		E81 R259 T262 K265 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

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Molecular Function
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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)

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