Structure of PDB 8sz6 Chain B Binding Site BS02

Receptor Information
>8sz6 Chain B (length=377) 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
ALAEIAVAVGLAQNLGAMRALATEGIQ
Ligand information
Ligand IDXII
InChIInChI=1S/C6H12O5/c1-6(11,2-4(7)8)3-5(9)10/h4,7-8,11H,2-3H2,1H3,(H,9,10)/t6-/m1/s1
InChIKeyLENSSSSJMZWHIU-ZCFIWIBFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@@](CC(O)O)(CC(=O)O)O
ACDLabs 12.01OC(=O)CC(O)(C)CC(O)O
CACTVS 3.385C[C@@](O)(CC(O)O)CC(O)=O
OpenEye OEToolkits 2.0.7CC(CC(O)O)(CC(=O)O)O
CACTVS 3.385C[C](O)(CC(O)O)CC(O)=O
FormulaC6 H12 O5
Name(3R)-3,5,5-trihydroxy-3-methylpentanoic acid
ChEMBL
DrugBank
ZINC
PDB chain8sz6 Chain B Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8sz6 pH-dependent reaction triggering in PmHMGR crystals for time-resolved crystallography.
Resolution1.65 Å
Binding residue
(original residue number in PDB)		E583 R761 T764 N771
Binding residue
(residue number reindexed from 1)		E82 R260 T263 N270
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:8sz6, PDBe:8sz6, PDBj:8sz6
PDBsum8sz6
PubMed38327055
UniProtP13702|MVAA_PSEMV 3-hydroxy-3-methylglutaryl-coenzyme A reductase (Gene Name=mvaA)

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