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3LDX
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BU of 3ldx by Molmil
Discovery and Clinical Evaluation of RWJ-671818, a Thrombin Inhibitor with an Oxyguanidine P1 Motif
分子名称: Hirudin variant-1, N-[2-(carbamimidamidooxy)ethyl]-2-{3-[(2,2-difluoro-2-phenylethyl)amino]-6-methyl-2-oxopyrazin-1(2H)-yl}acetamide, Thrombin heavy chain, ...
著者Spurlino, J.C.
登録日2010-01-13
公開日2011-08-10
最終更新日2017-07-19
実験手法X-RAY DIFFRACTION (2.246 Å)
主引用文献Discovery and Clinical Evaluation of RWJ-671818, a Thrombin Inhibitor with an Oxyguanidine P1 Motif
To be Published
1HFC
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BU of 1hfc by Molmil
1.56 ANGSTROM STRUCTURE OF MATURE TRUNCATED HUMAN FIBROBLAST COLLAGENASE
分子名称: CALCIUM ION, FIBROBLAST COLLAGENASE, METHYLAMINO-PHENYLALANYL-LEUCYL-HYDROXAMIC ACID, ...
著者Spurlino, J.C, Smith, D.L.
登録日1994-09-13
公開日1995-01-26
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献1.56 A structure of mature truncated human fibroblast collagenase.
Proteins, 19, 1994
2LL5
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BU of 2ll5 by Molmil
Cyclo-TC1 Trp-cage
分子名称: Cyclo-TC1
著者Lin, J.C, Scian, M, Andersen, N.H.
登録日2011-10-26
公開日2012-07-18
最終更新日2023-06-14
実験手法SOLUTION NMR
主引用文献Crystal and NMR structures of a Trp-cage mini-protein benchmark for computational fold prediction.
Proc.Natl.Acad.Sci.USA, 109, 2012
3MBP
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BU of 3mbp by Molmil
MALTODEXTRIN-BINDING PROTEIN WITH BOUND MALTOTRIOSE
分子名称: MALTODEXTRIN-BINDING PROTEIN, alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose
著者Spurlino, J.C, Quiocho, F.A.
登録日1997-06-25
公開日1997-12-24
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Extensive features of tight oligosaccharide binding revealed in high-resolution structures of the maltodextrin transport/chemosensory receptor.
Structure, 5, 1997
4MBP
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BU of 4mbp by Molmil
MALTODEXTRIN BINDING PROTEIN WITH BOUND MALTETROSE
分子名称: MALTODEXTRIN BINDING PROTEIN, alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose
著者Spurlino, J.C, Quiocho, F.A.
登録日1997-08-17
公開日1998-02-25
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Extensive features of tight oligosaccharide binding revealed in high-resolution structures of the maltodextrin transport/chemosensory receptor.
Structure, 5, 1997
2ZA5
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BU of 2za5 by Molmil
Crystal Structure of human tryptase with potent non-peptide inhibitor
分子名称: (5-(aminomethyl)-2H-spiro[benzofuran-3,4'-piperidine]-1'-yl)(5-(phenylethynyl)furan-2-yl)methanone, Tryptase beta 2
著者Spurlino, J.C, Barnakov, S.A, Lewandowski, F, Milligan, C.
登録日2007-10-02
公開日2008-02-26
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Potent, nonpeptide inhibitors of human mast cell tryptase. Synthesis and biological evaluation of novel spirocyclic piperidine amide derivatives
Bioorg.Med.Chem.Lett., 18, 2008
1ANF
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BU of 1anf by Molmil
MALTODEXTRIN BINDING PROTEIN WITH BOUND MALTOSE
分子名称: MALTODEXTRIN-BINDING PROTEIN, alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose
著者Spurlino, J.C, Quiocho, F.A.
登録日1997-06-25
公開日1997-12-24
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (1.67 Å)
主引用文献Extensive features of tight oligosaccharide binding revealed in high-resolution structures of the maltodextrin transport/chemosensory receptor.
Structure, 5, 1997
2ZEC
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BU of 2zec by Molmil
Potent, Nonpeptide Inhibitors of Human Mast Cell Tryptase
分子名称: 1-[1'-(3-phenylacryloyl)spiro[1-benzofuran-3,4'-piperidin]-5-yl]methanamine, Tryptase beta 2
著者Spurlino, J.C, Lewandowski, F, Milligan, C.
登録日2007-12-08
公開日2008-12-09
最終更新日2017-10-11
実験手法X-RAY DIFFRACTION (2.059 Å)
主引用文献Potent, nonpeptide inhibitors of human mast cell tryptase. Synthesis and biological evaluation of novel spirocyclic piperidine amide derivatives
Bioorg.Med.Chem.Lett., 18, 2008
3C27
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BU of 3c27 by Molmil
Cyanofluorophenylacetamides as Orally Efficacious Thrombin Inhibitors
分子名称: Hirudin-3A, N-[2-(carbamimidamidooxy)ethyl]-2-{6-cyano-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-fluorophenyl}acetamide, Thrombin heavy chain, ...
著者Spurlino, J.C, McMillan, M, Lewandowski, F, Milligan, C.
登録日2008-01-24
公開日2009-02-17
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (2.182 Å)
主引用文献Cyanofluorophenylacetamides as Orally Efficacious Thrombin Inhibitors
To be Published
2ZEB
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BU of 2zeb by Molmil
Potent, Nonpeptide Inhibitors of Human Mast Cell Tryptase
分子名称: 1-(1'-{[3-(methylsulfanyl)-2-benzothiophen-1-yl]carbonyl}spiro[1-benzofuran-3,4'-piperidin]-5-yl)methanamine, Tryptase beta 2
著者Spurlino, J.C, Lewandowski, F, Milligan, C.
登録日2007-12-08
公開日2008-12-09
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Potent, nonpeptide inhibitors of human mast cell tryptase. Synthesis and biological evaluation of novel spirocyclic piperidine amide derivatives
Bioorg.Med.Chem.Lett., 18, 2008
7K7Z
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BU of 7k7z by Molmil
Structure of a hit for G Protein Coupled Receptor Kinase 2 (GRK2) Inhibitor for the Potential Treatment of Heart Failure
分子名称: 3-benzyl-7-(1H-pyrazol-4-yl)quinazolin-4(3H)-one, Beta-adrenergic receptor kinase 1, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ...
著者Spurlino, J.C, Milligan, C.
登録日2020-09-24
公開日2020-10-28
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (2.606087 Å)
主引用文献Hit-to-lead optimization and discovery of a potent, and orally bioavailable G protein coupled receptor kinase 2 (GRK2) inhibitor.
Bioorg.Med.Chem.Lett., 30, 2020
7K7L
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BU of 7k7l by Molmil
Structure of a hit for G Protein Coupled Receptor Kinase 2 (GRK2) Inhibitor for the Potential Treatment of Heart Failure
分子名称: 3-benzyl-6-(1H-pyrazol-4-yl)quinazolin-4(3H)-one, Beta-adrenergic receptor kinase 1, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ...
著者Spurlino, J.C, Milligan, C.
登録日2020-09-23
公開日2020-10-28
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (2.539 Å)
主引用文献Hit-to-lead optimization and discovery of a potent, and orally bioavailable G protein coupled receptor kinase 2 (GRK2) inhibitor.
Bioorg.Med.Chem.Lett., 30, 2020
1IVT
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BU of 1ivt by Molmil
NMR structures of the C-terminal globular domain of human lamin A/C
分子名称: Lamin A/C
著者Krimm, I, Ostlund, C, Gilquin, B, Couprie, J, Hossenlopp, P, Mornon, J.P, Bonn, G, Courvalin, J.C, Worman, H.J, Zinn-Justin, S.
登録日2002-03-29
公開日2002-08-21
最終更新日2023-12-27
実験手法SOLUTION NMR
主引用文献The Ig-like structure of the C-terminal domain of lamin A/C, mutated in muscular dystrophies, cardiomyopathy, and partial lipodystrophy.
Structure, 10, 2002
3DWQ
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BU of 3dwq by Molmil
Crystal structure of the A-subunit of the AB5 toxin from E. coli with Neu5Gc-2,3Gal-1,3GlcNAc
分子名称: AZIDE ION, N-PROPANOL, N-glycolyl-alpha-neuraminic acid-(2-3)-beta-D-galactopyranose-(1-3)-2-acetamido-2-deoxy-beta-D-galactopyranose, ...
著者Byres, E, Paton, A.W, Paton, J.C, Lofling, J.C, Smith, D.F, Wilce, M.C.J, Talbot, U.M, Chong, D.C, Yu, H, Huang, S, Chen, X, Varki, N.M, Varki, A, Rossjohn, J, Beddoe, T.
登録日2008-07-22
公開日2008-11-04
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Incorporation of a non-human glycan mediates human susceptibility to a bacterial toxin
Nature, 456, 2008
3DWA
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BU of 3dwa by Molmil
Crystal structure of the B-subunit of the AB5 toxin from E. coli
分子名称: PENTAETHYLENE GLYCOL, Subtilase cytotoxin, subunit B
著者Byres, E, Paton, A.W, Paton, J.C, Lofling, J.C, Smith, D.F, Wilce, M.C.J, Talbot, U.M, Chong, D.C, Yu, H, Huang, S, Chen, X, Varki, N.M, Varki, A, Rossjohn, J, Beddoe, T.
登録日2008-07-22
公開日2008-11-04
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (2.084 Å)
主引用文献Incorporation of a non-human glycan mediates human susceptibility to a bacterial toxin
Nature, 456, 2008
3DWP
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BU of 3dwp by Molmil
Crystal structure of the B-subunit of the AB5 toxin from E. Coli with Neu5Gc
分子名称: N-glycolyl-alpha-neuraminic acid, PENTAETHYLENE GLYCOL, Subtilase cytotoxin, ...
著者Byres, E, Paton, A.W, Paton, J.C, Lofling, J.C, Smith, D.F, Wilce, M.C.J, Talbot, U.M, Chong, D.C, Yu, H, Huang, S, Chen, X, Varki, N.M, Varki, A, Rossjohn, J, Beddoe, T.
登録日2008-07-22
公開日2008-11-04
最終更新日2020-07-29
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Incorporation of a non-human glycan mediates human susceptibility to a bacterial toxin
Nature, 456, 2008
1MNC
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BU of 1mnc by Molmil
STRUCTURE OF HUMAN NEUTROPHIL COLLAGENASE REVEALS LARGE S1' SPECIFICITY POCKET
分子名称: CALCIUM ION, METHYLAMINO-PHENYLALANYL-LEUCYL-HYDROXAMIC ACID, NEUTROPHIL COLLAGENASE, ...
著者Stams, T, Spurlino, J.C, Smith, D.L, Rubin, B.
登録日1994-01-12
公開日1995-02-07
最終更新日2024-02-14
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Structure of human neutrophil collagenase reveals large S1' specificity pocket.
Nat.Struct.Biol., 1, 1994
2QDF
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BU of 2qdf by Molmil
Structure of N-terminal domain of E. Coli YaeT
分子名称: MAGNESIUM ION, Outer membrane protein assembly factor yaeT
著者Kim, S, Malinverni, J.C, Sliz, P, Silhavy, T.J, Harrison, S.C, Kahne, D.
登録日2007-06-20
公開日2007-09-04
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Structure and function of an essential component of the outer membrane protein assembly machine.
Science, 317, 2007
2QCZ
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BU of 2qcz by Molmil
Structure of N-terminal domain of E. Coli YaeT
分子名称: Outer membrane protein assembly factor yaeT
著者Kim, S, Malinverni, J.C, Sliz, P, Silhavy, T.J, Harrison, S.C, Kahne, D.
登録日2007-06-20
公開日2007-08-28
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献Structure and function of an essential component of the outer membrane protein assembly machine.
Science, 317, 2007
1QBV
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BU of 1qbv by Molmil
CRYSTAL STRUCTURE OF THROMBIN COMPLEXED WITH AN GUANIDINE-MIMETIC INHIBITOR
分子名称: Hirudin, THROMBIN (HEAVY CHAIN), THROMBIN (LIGHT CHAIN), ...
著者Bone, R, Lu, T, Illig, C.R, Soll, R.M, Spurlino, J.C.
登録日1999-04-27
公開日1999-10-27
最終更新日2017-10-04
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Structural analysis of thrombin complexed with potent inhibitors incorporating a phenyl group as a peptide mimetic and aminopyridines as guanidine substitutes.
J.Med.Chem., 41, 1998
2AJL
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BU of 2ajl by Molmil
X-ray Structure of Novel Biaryl-Based Dipeptidyl peptidase IV inhibitor
分子名称: 1-[2-(S)-AMINO-3-BIPHENYL-4-YL-PROPIONYL]-PYRROLIDINE-2-(S)-CARBONITRILE, 2-acetamido-2-deoxy-beta-D-glucopyranose, Dipeptidyl peptidase 4
著者Qiao, L, Baumann, C.A, Crysler, C.S, Ninan, N.S, Abad, M.C, Spurlino, J.C, DesJarlais, R.L, Kervinen, J, Neeper, M.P, Bayoumy, S.S.
登録日2005-08-02
公開日2005-11-08
最終更新日2023-08-23
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Discovery, SAR, and X-ray structure of novel biaryl-based dipeptidyl peptidase IV inhibitors
Bioorg.Med.Chem.Lett., 16, 2006
3U6A
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BU of 3u6a by Molmil
Rational Design and Synthesis of Aminopiperazinones as Beta Secretase (BACE) Inhibitors
分子名称: Beta-secretase 1, N-{3-[(2R)-6-amino-2,4-dimethyl-3-oxo-2,3,4,5-tetrahydropyrazin-2-yl]phenyl}-5-chloropyridine-2-carboxamide, SULFATE ION
著者Spurlino, J.C, Alexander, R.S.
登録日2011-10-12
公開日2011-11-09
最終更新日2013-09-04
実験手法X-RAY DIFFRACTION (2.199 Å)
主引用文献Rational design and synthesis of aminopiperazinones as beta-secretase (BACE) inhibitors.
Bioorg.Med.Chem.Lett., 21, 2011
1HWQ
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BU of 1hwq by Molmil
SOLUTION STRUCTURE OF THE VS RIBOZYME SUBSTRATE STEM-LOOP
分子名称: VS RIBOZYME SUBSTRATE RNA
著者Flinders, J.C, Dieckmann, T.
登録日2001-01-09
公開日2001-05-16
最終更新日2024-05-22
実験手法SOLUTION NMR
主引用文献A pH controlled conformational switch in the cleavage site of the VS ribozyme substrate RNA.
J.Mol.Biol., 308, 2001
8ESB
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BU of 8esb by Molmil
CryoEM structure of HLA-A2 bound to MAGEA8 (232-241) peptide
分子名称: Beta-2-microglobulin,HLA class I antigen,MAGE-A8 peptide chimera
著者Saotome, K, Franklin, M.C.
登録日2022-10-13
公開日2023-05-03
最終更新日2024-10-09
実験手法ELECTRON MICROSCOPY (3.12 Å)
主引用文献Structural analysis of cancer-relevant TCR-CD3 and peptide-MHC complexes by cryoEM.
Nat Commun, 14, 2023
8ES9
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CryoEM structure of PN45428 TCR-CD3 in complex with HLA-A2 MAGEA4
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Beta-2-microglobulin, ...
著者Saotome, K, Franklin, M.C.
登録日2022-10-13
公開日2023-05-03
最終更新日2024-05-01
実験手法ELECTRON MICROSCOPY (3.25 Å)
主引用文献Structural analysis of cancer-relevant TCR-CD3 and peptide-MHC complexes by cryoEM.
Nat Commun, 14, 2023

 

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