Targeting Enterococcus faecalis HMG-CoA reductase with a non-statin inhibitor
Bose, S., Steussy, C.N., Lopez-Perez, D., Schmidt, T., Kulathunga, S.C., Seleem, M.N., Lipton, M., Mesecar, A.D., Rodwell, V.W., Stauffacher, C.V.(2023) Nat Commun
Experimental Data Snapshot
Starting Model: experimental
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(2023) Nat Commun
Entity ID: 1 | |||||
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Molecule | Chains | Sequence Length | Organism | Details | Image |
Hydroxymethylglutaryl-CoA reductase, degradative | 430 | Enterococcus faecalis | Mutation(s): 0 Gene Names: G5T22_00100 EC: 1.1.1.88 (PDB Primary Data), 2.3.1.9 (UniProt) | ||
UniProt | |||||
Find proteins for Q835L3 (Enterococcus faecalis (strain ATCC 700802 / V583)) Explore Q835L3 Go to UniProtKB: Q835L3 | |||||
Entity Groups | |||||
Sequence Clusters | 30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity | ||||
UniProt Group | Q835L3 | ||||
Sequence AnnotationsExpand | |||||
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Ligands 6 Unique | |||||
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ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
HMG Query on HMG | Q [auth B] | 3-HYDROXY-3-METHYLGLUTARYL-COENZYME A C27 H39 N7 O20 P3 S CABVTRNMFUVUDM-VRHQGPGLSA-I | |||
NAP Query on NAP | E [auth A], EA [auth D], R [auth B], X [auth C] | NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE C21 H28 N7 O17 P3 XJLXINKUBYWONI-NNYOXOHSSA-N | |||
MEV Query on MEV | W [auth C] | (R)-MEVALONATE C6 H11 O4 KJTLQQUUPVSXIM-ZCFIWIBFSA-M | |||
GOL Query on GOL | F [auth A] G [auth A] H [auth A] S [auth B] T [auth B] | GLYCEROL C3 H8 O3 PEDCQBHIVMGVHV-UHFFFAOYSA-N | |||
ACT Query on ACT | CA [auth C] DA [auth C] K [auth A] L [auth A] M [auth A] | ACETATE ION C2 H3 O2 QTBSBXVTEAMEQO-UHFFFAOYSA-M | |||
CA Query on CA | AA [auth C] BA [auth C] FA [auth D] GA [auth D] I [auth A] | CALCIUM ION Ca BHPQYMZQTOCNFJ-UHFFFAOYSA-N |
Length ( Å ) | Angle ( ˚ ) |
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a = 241.289 | α = 90 |
b = 62.557 | β = 133.49 |
c = 171.925 | γ = 90 |
Software Name | Purpose |
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PHENIX | refinement |
HKL-2000 | data reduction |
HKL-2000 | data scaling |
PDB_EXTRACT | data extraction |
PHASER | phasing |
Funding Organization | Location | Grant Number |
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National Institutes of Health/National Heart, Lung, and Blood Institute (NIH/NHLBI) | United States | HL52115 |
National Institutes of Health/National Center for Research Resources (NIH/NCRR) | United States | MH082373 |