Structure of PDB 8vlq Chain A Binding Site BS03

Receptor Information
>8vlq Chain A (length=421) Species: 32044 (Pseudomonas sp. 'mevalonii') [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLDSRLPAFRNLSPAARLDHIGQLLGLSHDDVSLLANAGALPMDIANGMI
ENVIGTFELPYAVASNFQINGRDVLVPLVVEEPSIVAAASYMAKLARANG
GFTTSSSAPLMHAQVQIVGIQDPLNARLSLLRRKDEIIELANRKDQLLNS
LGGGCRDIEVHTFADTPRGPMLVAHLIVDVRDAMGANTVNTMAEAVAPLM
EAITGGQVRLRILSNLADLRLARAQVRITPQQLETAEFSGEAVIEGILDA
YAFAAVDPYRAATHNKGIMNGIDPLIVATGNDWRAVEAGAHAYACRSGHY
GSLTTWEKDNNGHLVGTLEMPMPVGLVGGATKTHPLAQLSLRILGVKTAQ
ALAEIAVAVGLAQNLGAMRALATEGIQRGHMALHARNIAVVAGARGDEVD
WVARQLVEYHDVRADRAVALL
Ligand information
Ligand IDA1AFY
InChIInChI=1S/C6H10O4/c1-6(10,2-3-7)4-5(8)9/h3,10H,2,4H2,1H3,(H,8,9)/t6-/m1/s1
InChIKeyCWCYSIIDJAVQSK-ZCFIWIBFSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[C](O)(CC=O)CC(O)=O
ACDLabs 12.01CC(O)(CC=O)CC(O)=O
OpenEye OEToolkits 2.0.7CC(CC=O)(CC(=O)O)O
OpenEye OEToolkits 2.0.7C[C@@](CC=O)(CC(=O)O)O
CACTVS 3.385C[C@@](O)(CC=O)CC(O)=O
FormulaC6 H10 O4
Name(R)-mevaldehyde;
(3R)-3-hydroxy-3-methyl-5-oxopentanoic acid
ChEMBL
DrugBank
ZINC
PDB chain8vlq Chain A Residue 503 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8vlq pH-dependent reaction triggering in PmHMGR crystals for time-resolved crystallography.
Resolution2.07 Å
Binding residue
(original residue number in PDB)		E83 R261 T264 K267 N271 A368
Binding residue
(residue number reindexed from 1)		E82 R260 T263 K266 N270 A367
Annotation score2
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:8vlq, PDBe:8vlq, PDBj:8vlq
PDBsum8vlq
PubMed38327055
UniProtP13702|MVAA_PSEMV 3-hydroxy-3-methylglutaryl-coenzyme A reductase (Gene Name=mvaA)

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