Structure of PDB 1dqa Chain B Binding Site BS01

Receptor Information
>1dqa Chain B (length=405) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LSDAEIIQLVNAKHIPAYKLETLIETHERGVSIRRQLLSKKLSEPSSLQY
LPYRDYNYSLVMGACCENVIGYMPIPVGVAGPLCLDEKEFQVPMATTEGC
LVASTNRGCRAIGLGGGASSRVLADGMTRGPVVRLPRACDSAEVKAWLET
SEGFAVIKEAFDSTSRFARLQKLHTSIAGRNLYIRFQSRSGDAMGMNMIS
KGTEKALSKLHEYFPEMQILAVSGNYCTDKKPAAINWIEGRGKSVVCEAV
IPAKVVREVLKTTTEAMIEVNINKNLVGSAMAGSIGGYNAHAANIVTAIY
IACGQDAAQNVGSSNCITLMEASGPTNEDLYISCTMPSIEIGTVGGGTNL
LPQQACLQMLGVQGACKDNPGENARQLARIVCGTVMAGELSLMAALAAGH
LVKSH
Ligand information
Ligand IDMAH
InChIInChI=1S/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10)
InChIKeyNPOAOTPXWNWTSH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(CC(=O)O)(CC(=O)O)O
CACTVS 3.341CC(O)(CC(O)=O)CC(O)=O
ACDLabs 10.04O=C(O)CC(O)(C)CC(=O)O
FormulaC6 H10 O5
Name3-HYDROXY-3-METHYL-GLUTARIC ACID
ChEMBLCHEMBL50444
DrugBankDB04377
ZINCZINC000000001669
PDB chain1dqa Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1dqa Crystal structure of the catalytic portion of human HMG-CoA reductase: insights into regulation of activity and catalysis.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		R590 S684 D690 K692
Binding residue
(residue number reindexed from 1)		R129 S223 D229 K231
Annotation score3
Binding affinityBindingDB: Ki=23.5nM,IC50=4000nM
Enzymatic activity
Catalytic site (original residue number in PDB) E559 K691 D767 H866
Catalytic site (residue number reindexed from 1) E98 K230 D306 H405
Enzyme Commision number 1.1.1.34: hydroxymethylglutaryl-CoA reductase (NADPH).
Gene Ontology
Molecular Function
GO:0004420 hydroxymethylglutaryl-CoA reductase (NADPH) activity
GO:0016616 oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
GO:0050661 NADP binding
Biological Process
GO:0008299 isoprenoid biosynthetic process
GO:0015936 coenzyme A metabolic process
Cellular Component
GO:0005789 endoplasmic reticulum membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1dqa, PDBe:1dqa, PDBj:1dqa
PDBsum1dqa
PubMed10698924
UniProtP04035|HMDH_HUMAN 3-hydroxy-3-methylglutaryl-coenzyme A reductase (Gene Name=HMGCR)

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