Structure of PDB 1dq8 Chain B Binding Site BS03
Receptor Information
>1dq8 Chain B (length=405) Species:
9606
(Homo sapiens) [
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FLSDAEIIQLVNAKHIPAYKLETLIETHERGVSIRRQLLSKKLSEPSSLQ
YLPYRDYNYSLVMGACCENVIGYMPIPVGVAGPLCLDEKEFQVPMATTEG
CLVASTNRGCRAIGLGGGASSRVLADGMTRGPVVRLPRACDSAEVKAWLE
TSEGFAVIKEAFDSTSRFARLQKLHTSIAGRNLYIRFQSRSGDAMGMNMI
SKGTEKALSKLHEYFPEMQILAVSGNYCTDKKPAAINWIEGRGKSVVCEA
VIPAKVVREVLKTTTEAMIEVNINKNLVGSAMAGSIGGYNAHAANIVTAI
YIACGQDAAQNVGSSNCITLMEASGPTNEDLYISCTMPSIEIGTVGGGTN
LLPQQACLQMLGVQGACKDNPGENARQLARIVCGTVMAGELSLMAALAAG
HLVKS
Ligand information
Ligand ID
MAH
InChI
InChI=1S/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10)
InChIKey
NPOAOTPXWNWTSH-UHFFFAOYSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 1.5.0
CC(CC(=O)O)(CC(=O)O)O
CACTVS 3.341
CC(O)(CC(O)=O)CC(O)=O
ACDLabs 10.04
O=C(O)CC(O)(C)CC(=O)O
Formula
C6 H10 O5
Name
3-HYDROXY-3-METHYL-GLUTARIC ACID
ChEMBL
CHEMBL50444
DrugBank
DB04377
ZINC
ZINC000000001669
PDB chain
1dq8 Chain B Residue 201 [
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Receptor-Ligand Complex Structure
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PDB
1dq8
Crystal structure of the catalytic portion of human HMG-CoA reductase: insights into regulation of activity and catalysis.
Resolution
2.1 Å
Binding residue
(original residue number in PDB)
E559 K735 A751 N755 L853
Binding residue
(residue number reindexed from 1)
E99 K275 A291 N295 L393
Annotation score
3
Binding affinity
BindingDB: Ki=23.5nM,IC50=4000nM
Enzymatic activity
Catalytic site (original residue number in PDB)
E559 K691 D767
Catalytic site (residue number reindexed from 1)
E99 K231 D307
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:1dq8
,
PDBe:1dq8
,
PDBj:1dq8
PDBsum
1dq8
PubMed
10698924
UniProt
P04035
|HMDH_HUMAN 3-hydroxy-3-methylglutaryl-coenzyme A reductase (Gene Name=HMGCR)
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