Apo and inhibitor complex structures of BACE (beta-secretase).
about
Computational Insights into Substrate and Site Specificities, Catalytic Mechanism, and Protonation States of the Catalytic Asp Dyad of β -SecretaseCrystal Structure of an Active Form of BACE1, an Enzyme Responsible for Amyloid Protein ProductionStructure-Based Design of Highly Selective β-Secretase Inhibitors: Synthesis, Biological Evaluation, and Protein–Ligand X-ray Crystal StructureDiscovery of AZD3839, a Potent and Selective BACE1 Inhibitor Clinical Candidate for the Treatment of Alzheimer DiseaseFlexibility of the flap in the active site of BACE1 as revealed by crystal structures and molecular dynamics simulationsMapping the conformational space accessible to BACE2 using surface mutants and cocrystals with Fab fragments, Fynomers and XaperonesApplication of consensus scoring and principal component analysis for virtual screening against β-secretase (BACE-1)Conformational Dynamics and Binding Free Energies of Inhibitors of BACE-1: From the Perspective of Protonation EquilibriaFragment-based screening by protein crystallography: successes and pitfalls.Exploring the binding of BACE-1 inhibitors using comparative binding energy analysis (COMBINE).Inhibition of beta-secretase in vivo via antibody binding to unique loops (D and F) of BACE1.Loss of cleavage at β'-site contributes to apparent increase in β-amyloid peptide (Aβ) secretion by β-secretase (BACE1)-glycosylphosphatidylinositol (GPI) processing of amyloid precursor protein.Hot spot analysis for driving the development of hits into leads in fragment-based drug discovery.Protease inhibitors as potential disease-modifying therapeutics for Alzheimer's disease.Unveiling a novel transient druggable pocket in BACE-1 through molecular simulations: Conformational analysis and binding mode of multisite inhibitors.Protein flexibility in virtual screening: the BACE-1 case studyThe role of tyrosine 71 in modulating the flap conformations of BACE1.Application of computational methods for the design of BACE-1 inhibitors: validation of in silico modelling.Computational insights into the development of novel therapeutic strategies for Alzheimer's disease.Lysine acetylation in the lumen of the ER: a novel and essential function under the control of the UPR.Molecular docking based virtual screening of natural compounds as potential BACE1 inhibitors: 3D QSAR pharmacophore mapping and molecular dynamics analysis.New neurogenic lipoic-based hybrids as innovative Alzheimer's drugs with σ-1 agonism and β-secretase inhibition.Biological and computational evaluation of resveratrol inhibitors against Alzheimer's disease.Molecular dynamics studies on both bound and unbound renin protease.Flavonoids lower Alzheimer's Aβ production via an NFκB dependent mechanism.Assigning the protonation states of the key aspartates in β-Secretase using QM/MM X-ray structure refinementA reversible form of lysine acetylation in the ER and Golgi lumen controls the molecular stabilization of BACE1.Modulation of in vitro activity of zymogenic and mature recombinant human β-secretase by dietary plants.Fragment-based Binding Efficiency Indices in Bioactive Molecular Design: A Computational Approach to BACE-1 Inhibitors.Retrospective molecular docking study of WY-25105 ligand to β-secretase and bias of the three-dimensional structure flexibility.Development and Application of a Virtual Screening Protocol for the Identification of Multitarget Fragments.Investigation of flap flexibility of β-secretase using molecular dynamic simulations.Predicting Displaceable Water Sites Using Mixed-Solvent Molecular Dynamics.Sequence, Structural Analysis and Metrics to Define the Unique Dynamic Features of the Flap Regions Among Aspartic Proteases.Structure-guided design of β-secretase (BACE-1) inhibitors.Target specific proteochemometric model development for BACE1 - protein flexibility and structural water are critical in virtual screening.A comparative molecular dynamics study on BACE1 and BACE2 flap flexibility.
P2860
Q27026144-DD8E8E60-680F-43E9-86B3-311843E0674BQ27650198-1532A214-717C-4E96-8F9B-461E1345401BQ27672496-BBC3E830-DDA8-4086-8312-AD04A6BD6E18Q27674362-FD57BA03-3EBA-43FB-B7E1-EBBB4D8367F4Q27676370-01E28A69-CC98-4CDF-BD4B-5C3DE979E3ABQ27684673-A2880FD1-B150-48B9-9B7C-0168C38C84D6Q28484175-DFC53B35-88B7-4D06-8CF4-3B390D047C6FQ28550499-82ECF5BF-3E9A-4F9D-923C-4109E550E5A8Q34314898-168E12ED-DBE4-46D3-8F05-4CC517617A12Q34394583-B41CD788-742F-4432-9F9E-DEC6B8FED855Q34624551-A1ABA1DF-FD24-434E-8E86-4070B0069F22Q35110927-A4E01B06-C3B9-476A-9D8E-D792A329152DQ35690787-BCB3FAE0-EBF3-441D-9E96-9023A6BE2032Q36300032-4422D930-85A8-4E77-A233-84BA74C0B7D4Q36372112-FE66DAA4-E164-4D63-8DB0-D3A0EA8DEF6AQ36470957-3D15674D-C45B-4E23-BD76-BCC5487A433AQ36623928-59EAAF4C-A8AF-4E6A-B143-BAE09768BF65Q37684153-4B7EC965-6867-4C36-BFF2-9229B50AD6ECQ37855869-262A670E-6791-4065-9696-1A5F813989FAQ38068055-18CBF8BE-6EBE-4829-953C-77483C949636Q38300892-142D9AB7-3D01-4944-8182-CC4828EA24B5Q38842928-A29EB835-6C33-4C7E-B583-3D6084A6835EQ38856393-AFF2FEB2-C691-471A-BE2D-5150FF205751Q39445512-BA708392-0690-40DC-A59D-649CBC4F5BD7Q39510751-C4CE3DAA-CFE1-4286-881E-309BF5E7E680Q41977263-4A789A43-CDED-4136-A907-4AEAFD9C04EAQ42177453-673F482D-6FCF-4562-BC69-827E8CC0AD9DQ42635875-86356CC6-1E5C-4970-93E6-7DC7EBB10593Q42927405-A5FA9280-1D01-45DA-8BBB-B1AB41921D21Q46437880-29FFB94C-4601-401C-80BA-2FD035BA189AQ46726564-93123051-C1D9-47C5-8245-77633D4FA7C4Q46812285-3A681DC5-165E-48A8-B560-4EC77EE1F717Q47245406-5A9DF793-ADEE-4129-98CE-235ECE86AAA5Q48001787-95F82554-C256-4BD1-8354-5C90EE31F6E7Q48091068-751F101B-AABB-45D9-9FD4-28917F9EDA07Q53363967-E8A81E9C-94A5-4ACC-975B-76B395360BF9Q53372581-BFBF5B85-6AA2-45AE-90E0-06B6C78345A5
P2860
Apo and inhibitor complex structures of BACE (beta-secretase).
description
2004 nî lūn-bûn
@nan
2004年の論文
@ja
2004年学术文章
@wuu
2004年学术文章
@zh
2004年学术文章
@zh-cn
2004年学术文章
@zh-hans
2004年学术文章
@zh-my
2004年学术文章
@zh-sg
2004年學術文章
@yue
2004年學術文章
@zh-hant
name
Apo and inhibitor complex structures of BACE (beta-secretase).
@en
Apo and inhibitor complex structures of BACE
@nl
type
label
Apo and inhibitor complex structures of BACE (beta-secretase).
@en
Apo and inhibitor complex structures of BACE
@nl
prefLabel
Apo and inhibitor complex structures of BACE (beta-secretase).
@en
Apo and inhibitor complex structures of BACE
@nl
P2093
P1476
Apo and inhibitor complex structures of BACE (beta-secretase).
@en
P2093
Anne Cleasby
Christopher W Murray
Laurent Vuillard
Sahil Patel
P304
P356
10.1016/J.JMB.2004.08.018
P407
P577
2004-10-01T00:00:00Z