Probing the subpockets of factor Xa reveals two binding modes for inhibitors based on a 2-carboxyindole scaffold: a study combining structure-activity relationship and X-ray crystallography.
about
How Much Binding Affinity Can be Gained by Filling a Cavity?Molecular recognition at the active site of factor Xa: cation-π interactions, stacking on planar peptide surfaces, and replacement of structural waterFragment deconstruction of small, potent factor Xa inhibitors: exploring the superadditivity energetics of fragment linking in protein-ligand complexesThe Halogen BondCharacterization of a human coagulation factor Xa-binding site on Viperidae snake venom phospholipases A2 by affinity binding studies and molecular bioinformatics.Thermodynamics of Water in an Enzyme Active Site: Grid-Based Hydration Analysis of Coagulation Factor Xa.Contribution of explicit solvent effects to the binding affinity of small-molecule inhibitors in blood coagulation factor serine proteases.Role of the active-site solvent in the thermodynamics of factor Xa ligand binding.Inclusion of multiple fragment types in the site identification by ligand competitive saturation (SILCS) approachOptimization of cellular activity of G9a inhibitors 7-aminoalkoxy-quinazolinesA molecular mechanics approach to modeling protein-ligand interactions: relative binding affinities in congeneric series.CSAR benchmark exercise of 2010: combined evaluation across all submitted scoring functions.Application of Molecular Modeling to Development of New Factor Xa InhibitorsPotent direct inhibitors of factor Xa based on the tetrahydroisoquinoline scaffold.Discovery of 8-methoxypyrazino[1,2-a]indole as a New Potent Antiproliferative Agent Against Human Leukemia K562 Cells. A Structure-Activity Relationship Study.Discovery of an in vivo chemical probe of the lysine methyltransferases G9a and GLP.Novel factor Xa inhibitors: a patent review.Halogen bonding for rational drug design and new drug discovery.The application of bioisosteres in drug design for novel drug discovery: focusing on acid protease inhibitors.Analysis and Ranking of Protein-Protein Docking Models Using Inter-Residue Contacts and Inter-Molecular Contact Maps.Cl-pi interactions in protein-ligand complexes.Could the "Janus-like" properties of the halobenzene CX bond (X=Cl, Br) be leveraged to enhance molecular recognition?Direct Experimental Evidence for Halogen-Aryl π Interactions in Solution from Molecular Torsion Balances.
P2860
Q27658743-7F54ECC0-BE6C-47D1-8A8B-302C7506A37DQ27676143-B27D9DB7-018B-4697-A628-B33CA1A08488Q27676351-38720ABE-259C-4F1B-848E-159DB200A2CFQ28077775-02B42A89-CAF4-4FC6-9A6D-FF406B44C22BQ33308925-E7A3270C-8071-4502-800C-054DE2FE1784Q33874099-EBC7D693-9B6B-48F5-91AE-46607043548CQ33877415-6ED4CDC2-B8F9-4D1F-BEBA-77101036198AQ34748976-B63E66B5-CC6E-48A3-A16E-176C7F568475Q35045753-AB681AF5-655C-4824-ACDF-A28BC754A4D8Q35209782-3723909D-5D50-447E-BA20-D0599FEC971CQ35243650-E3FF6CC1-6AEC-4E20-8E74-402E92E96387Q35263970-8A66F02D-F712-4BA6-86F4-3388414DF452Q36119724-BBDC5075-3046-4A49-A94F-647426D25A84Q36129629-78D9754A-52AE-443F-92AD-60B0939A34B7Q37347859-6708E1A7-8235-4DA3-A3EF-ACFF8F6B6B05Q37432733-29E3B876-89D0-4898-B8A8-88E8C0466BF3Q37594779-6D796EE8-3B09-4A5C-A3C8-E93EBB227236Q37998524-75386AEE-C8BB-4557-93E5-4C728DAABD06Q38032909-CBC84CA0-7A31-479E-9663-863E715DF78BQ38542405-71CB1744-77FC-49B2-8703-1E0D7539AD3AQ39639555-87EB9352-28AA-4982-AE70-509C9B1AD737Q51034290-7565D8D1-702A-4F2F-BBFA-7F6EA98F6923Q52839630-6B87DCBE-3254-45F0-8613-63BFB2AD63A9
P2860
Probing the subpockets of factor Xa reveals two binding modes for inhibitors based on a 2-carboxyindole scaffold: a study combining structure-activity relationship and X-ray crystallography.
description
2005 nî lūn-bûn
@nan
2005年の論文
@ja
2005年学术文章
@wuu
2005年学术文章
@zh
2005年学术文章
@zh-cn
2005年学术文章
@zh-hans
2005年学术文章
@zh-my
2005年学术文章
@zh-sg
2005年學術文章
@yue
2005年學術文章
@zh-hant
name
Probing the subpockets of fact ...... hip and X-ray crystallography.
@en
Probing the subpockets of fact ...... hip and X-ray crystallography.
@nl
type
label
Probing the subpockets of fact ...... hip and X-ray crystallography.
@en
Probing the subpockets of fact ...... hip and X-ray crystallography.
@nl
prefLabel
Probing the subpockets of fact ...... hip and X-ray crystallography.
@en
Probing the subpockets of fact ...... hip and X-ray crystallography.
@nl
P2093
P50
P356
P1476
Probing the subpockets of fact ...... ship and X-ray crystallography
@en
P2093
Armin Bauer
David W Will
Hans Matter
Jörg Czech
Kurt Ritter
Matthias Urmann
Melanie Essrich
Michael Wagner
Volker Laux
Volkmar Wehner
P304
P356
10.1021/JM0490540
P407
P577
2005-07-01T00:00:00Z