Loading
PDBj
English日本語简体中文繁體中文한국어
✖
ﾒﾆｭｰPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help
Search by PDB author
1BGO
DownloadVisualize
BU of 1bgo by Molmil
CRYSTAL STRUCTURE OF CYSTEINE PROTEASE HUMAN CATHEPSIN K IN COMPLEX WITH A COVALENT PEPTIDOMIMETIC INHIBITOR
分子名称: 1-[2-(3-BIPHENYL)-4-METHYLVALERYL)]AMINO-3-(2-PYRIDYLSULFONYL)AMINO-2-PROPANONE, CATHEPSIN K
著者Desjarlais, R.L, Yamashita, D.S, Oh, H.-J, Bondinell, W.E, Uzinskas, I.N, Erhard, K.F, Allen, A.C, Haltiwanger, R.C, Zhao, B, Smith, W.W, Abdel-Meguid, S.S, D'Alessio, K, Janson, C.A, Mcqueney, M.S, Tomaszek, T.A, Levy, M.A, Veber, D.F.
登録日1998-05-29
公開日1999-06-08
最終更新日2023-08-02
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Use of X-Ray Co-Crystal Structures and Molecular Modeling to Design Potent and Selective Non-Peptide Inhibitors of Cathepsin K
J.Am.Chem.Soc., 120, 1998
2AJL
DownloadVisualize
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
6X9H
DownloadVisualize
BU of 6x9h by Molmil
Molecular mechanism and structural basis of small-molecule modulation of acid-sensing ion channel 1 (ASIC1)
分子名称: 2-[4-(3,4-dimethoxyphenoxy)phenyl]-1H-benzimidazole-6-carboximidamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, Acid-sensing ion channel 1, ...
著者Liu, Y, Ma, J, DesJarlais, R.L, Hagan, R, Rech, J, Lin, D, Liu, C, Miller, R, Schoellerman, J, Luo, J, Letavic, M, Grasberger, B, Maher, M.
登録日2020-06-02
公開日2020-12-30
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (3.01 Å)
主引用文献Molecular mechanism and structural basis of small-molecule modulation of the gating of acid-sensing ion channel 1.
Commun Biol, 4, 2021
1BP4
DownloadVisualize
BU of 1bp4 by Molmil
USE OF PAPAIN AS A MODEL FOR THE STRUCTURE-BASED DESIGN OF CATHEPSIN K INHIBITORS. CRYSTAL STRUCTURES OF TWO PAPAIN INHIBITOR COMPLEXES DEMONSTRATE BINDING TO S'-SUBSITES.
分子名称: N-[(benzyloxy)carbonyl]-L-leucyl-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-L-leucinamide, PAPAIN
著者Lalonde, J.M, Zhao, B, Smith, W.W, Janson, C.A, Desjarlais, R.L, Tomaszek, T.A, Carr, T.J, Thompson, S.K, Yamashita, D.S, Veber, D.F, Abdel-Mequid, S.S.
登録日1998-08-12
公開日1999-08-12
最終更新日2023-08-09
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Use of papain as a model for the structure-based design of cathepsin K inhibitors: crystal structures of two papain-inhibitor complexes demonstrate binding to S'-subsites.
J.Med.Chem., 41, 1998
1BQI
DownloadVisualize
BU of 1bqi by Molmil
USE OF PAPAIN AS A MODEL FOR THE STRUCTURE-BASED DESIGN OF CATHEPSIN K INHIBITORS. CRYSTAL STRUCTURES OF TWO PAPAIN INHIBITOR COMPLEXES DEMONSTRATE BINDING TO S'-SUBSITES.
分子名称: CARBOBENZYLOXY-(L)-LEUCINYL-(L)LEUCINYL METHOXYMETHYLKETONE, PAPAIN
著者Lalonde, J.M, Zhao, B, Smith, W.W, Janson, C.A, Desjarlais, R.L, Tomaszek, T.A, Carr, T.J, Thompson, S.K, Yamashita, D.S, Veber, D.F, Abdel-Mequid, S.S.
登録日1998-08-16
公開日1999-08-16
最終更新日2023-08-09
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Use of papain as a model for the structure-based design of cathepsin K inhibitors: crystal structures of two papain-inhibitor complexes demonstrate binding to S'-subsites.
J.Med.Chem., 41, 1998
3DPK
DownloadVisualize
BU of 3dpk by Molmil
cFMS tyrosine kinase in complex with a pyridopyrimidinone inhibitor
分子名称: 8-cyclohexyl-N-methoxy-5-oxo-2-{[4-(2-pyrrolidin-1-ylethyl)phenyl]amino}-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxamide, Macrophage colony-stimulating factor 1 receptor, Fibroblast growth factor receptor 1, ...
著者Schubert, C.
登録日2008-07-08
公開日2009-02-17
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Pyrido[2,3-d]pyrimidin-5-ones: a novel class of antiinflammatory macrophage colony-stimulating factor-1 receptor inhibitors
J.Med.Chem., 52, 2009
3PE6
DownloadVisualize
BU of 3pe6 by Molmil
Crystal Structure of a soluble form of human MGLL in complex with an inhibitor
分子名称: (2-cyclohexyl-1,3-benzoxazol-6-yl){3-[4-(pyrimidin-2-yl)piperazin-1-yl]azetidin-1-yl}methanone, Monoglyceride lipase
著者Schubert, C, Schalk-Hih, C.
登録日2010-10-25
公開日2011-03-02
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.35 Å)
主引用文献Crystal structure of a soluble form of human monoglyceride lipase in complex with an inhibitor at 1.35 A resolution.
Protein Sci., 20, 2011
3BEA
DownloadVisualize
BU of 3bea by Molmil
cFMS tyrosine kinase (tie2 KID) in complex with a pyrimidinopyridone inhibitor
分子名称: 8-(2,3-dihydro-1H-inden-5-yl)-2-({4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]phenyl}amino)-5-oxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxamide, Macrophage colony-stimulating factor 1 receptor, SULFATE ION
著者Schubert, C.
登録日2007-11-16
公開日2008-07-15
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (2.02 Å)
主引用文献Design and synthesis of a pyrido[2,3-d]pyrimidin-5-one class of anti-inflammatory FMS inhibitors.
Bioorg.Med.Chem.Lett., 18, 2008
3KRL
DownloadVisualize
BU of 3krl by Molmil
cFMS Tyrosine kinase in complex with 5-Cyano-furan-2-carboxylic acid [4-(4-methyl-piperazin-1-yl)-2-piperidin-1-yl-phenyl]-amide
分子名称: 5-cyano-N-[4-(4-methylpiperazin-1-yl)-2-piperidin-1-ylphenyl]furan-2-carboxamide, Macrophage colony-stimulating factor 1 receptor, Basic fibroblast growth factor receptor 1, ...
著者Schubert, C.
登録日2009-11-18
公開日2010-12-01
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Optimization of a Potent Class of Arylamide Colony-Stimulating Factor-1 Receptor Inhibitors Leading to Anti-inflammatory Clinical Candidate 4-Cyano-N-[2-(1-cyclohexen-1-yl)-4-[1-[(dimethylamino)acetyl]-4-piperidinyl]phenyl]-1H-imidazole-2-carboxamide (JNJ-28312141).
J.Med.Chem., 54, 2011
3KRJ
DownloadVisualize
BU of 3krj by Molmil
cFMS tyrosine kinase in complex with 4-Cyano-1H-imidazole-2-carboxylic acid (2-cyclohex-1-enyl-4-piperidin-4-yl-phenyl)-amide
分子名称: 4-cyano-N-(2-cyclohex-1-en-1-yl-4-piperidin-4-ylphenyl)-1H-imidazole-2-carboxamide, ACETATE ION, Macrophage colony-stimulating factor 1 receptor, ...
著者Schubert, C.
登録日2009-11-18
公開日2010-12-01
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Optimization of a Potent Class of Arylamide Colony-Stimulating Factor-1 Receptor Inhibitors Leading to Anti-inflammatory Clinical Candidate 4-Cyano-N-[2-(1-cyclohexen-1-yl)-4-[1-[(dimethylamino)acetyl]-4-piperidinyl]phenyl]-1H-imidazole-2-carboxamide (JNJ-28312141).
J.Med.Chem., 54, 2011
7K7L
DownloadVisualize
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
7K7Z
DownloadVisualize
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
1SBG
DownloadVisualize
BU of 1sbg by Molmil
AN ORALLY-BIOAVAILABLE HIV-1 PROTEASE INHIBITOR CONTAINING AN IMIDAZOLE-DERIVED PEPTIDE BOND REPLACEMENT. CRYSTALLOGRAPHIC AND PHARMACOKINETIC ANALYSIS
分子名称: (2R,4S,5S,1'S)-2-PHENYLMETHYL-4-HYDROXY-5-(TERT-BUTOXYCARBONYL)AMINO-6-PHENYL HEXANOYL-N-(1'-IMIDAZO-2-YL)-2'-METHYLPROPANAMIDE, HIV-1 PROTEASE
著者Abdel-Meguid, S, Zhao, B.
登録日1994-05-24
公開日1994-10-15
最終更新日2024-02-14
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献An orally bioavailable HIV-1 protease inhibitor containing an imidazole-derived peptide bond replacement: crystallographic and pharmacokinetic analysis.
Biochemistry, 33, 1994
7V18
DownloadVisualize
BU of 7v18 by Molmil
Factor XIa in Complex with Compound 3f
分子名称: 2-[(1~{R})-3-[bis(fluoranyl)methoxy]-1-[4-(3-methyl-1,2,3-triazol-4-yl)pyrazol-1-yl]propyl]-5-[3-chloranyl-6-(4-chloranyl-1,2,3-triazol-1-yl)-2-fluoranyl-phenyl]-1-oxidanyl-pyridine, CITRIC ACID, Coagulation factor XIa light chain
著者Shaffer, P.L, Milligan, C.M.
登録日2022-05-11
公開日2022-08-03
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.732 Å)
主引用文献Discovery of Potent and Orally Bioavailable Pyridine N-Oxide-Based Factor XIa Inhibitors through Exploiting Nonclassical Interactions.
J.Med.Chem., 65, 2022
7V14
DownloadVisualize
BU of 7v14 by Molmil
Factor XIa in Complex with Compound 2h
分子名称: 5-[1-[(1~{R})-1-[5-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]-1-oxidanyl-pyridin-2-yl]-2-cyclopropyl-ethyl]pyrazol-4-yl]-1,3-thiazole, CITRIC ACID, Coagulation factor XIa light chain
著者Shaffer, P.L, Cedervall, P, Milligan, C.M.
登録日2022-05-11
公開日2022-08-03
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.697 Å)
主引用文献Discovery of Potent and Orally Bioavailable Pyridine N-Oxide-Based Factor XIa Inhibitors through Exploiting Nonclassical Interactions.
J.Med.Chem., 65, 2022
7V17
DownloadVisualize
BU of 7v17 by Molmil
Factor XIa in Complex with Compound 2k
分子名称: 5-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]-2-[(1~{R})-2-cyclopropyl-1-[4-(3-methylimidazol-4-yl)pyrazol-1-yl]ethyl]-1-oxidanyl-pyridine, CITRIC ACID, Coagulation factor XIa light chain
著者Shaffer, P.L, Milligan, C.M, Cedervall, P.
登録日2022-05-11
公開日2022-08-03
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.522 Å)
主引用文献Discovery of Potent and Orally Bioavailable Pyridine N-Oxide-Based Factor XIa Inhibitors through Exploiting Nonclassical Interactions.
J.Med.Chem., 65, 2022
7V13
DownloadVisualize
BU of 7v13 by Molmil
Factor XIa in Complex with Compound 2g
分子名称: 3-chloranyl-4-[1-[(1~{R})-1-[5-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]-1-oxidanyl-pyridin-2-yl]-2-cyclopropyl-ethyl]pyrazol-4-yl]-5-fluoranyl-pyridine, CITRIC ACID, Coagulation factor XIa light chain
著者Shaffer, P.L, Milligan, C.M, Cedervall, P.
登録日2022-05-11
公開日2022-08-03
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.589 Å)
主引用文献Discovery of Potent and Orally Bioavailable Pyridine N-Oxide-Based Factor XIa Inhibitors through Exploiting Nonclassical Interactions.
J.Med.Chem., 65, 2022
7V12
DownloadVisualize
BU of 7v12 by Molmil
Factor XIa in Complex with Compound 2f
分子名称: 5-[1-[(1~{R})-1-[5-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]-1-oxidanyl-pyridin-2-yl]-2-cyclopropyl-ethyl]pyrazol-4-yl]-6-fluoranyl-pyridin-2-amine, CITRIC ACID, Coagulation factor XIa light chain
著者Shaffer, P.L, Spurlino, J, Milligan, C.M.
登録日2022-05-11
公開日2022-08-03
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.631 Å)
主引用文献Discovery of Potent and Orally Bioavailable Pyridine N-Oxide-Based Factor XIa Inhibitors through Exploiting Nonclassical Interactions.
J.Med.Chem., 65, 2022
7V0Z
DownloadVisualize
BU of 7v0z by Molmil
Factor XIa in Complex with Compound 2a
分子名称: Coagulation factor XIa light chain, methyl ~{N}-[4-[1-[(1~{R})-1-[5-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]-1-oxidanyl-pyridin-2-yl]-2-cyclopropyl-ethyl]pyrazol-4-yl]phenyl]carbamate
著者Shaffer, P.L, Spurlino, J, Milligan, C.M.
登録日2022-05-11
公開日2022-08-03
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Discovery of Potent and Orally Bioavailable Pyridine N-Oxide-Based Factor XIa Inhibitors through Exploiting Nonclassical Interactions.
J.Med.Chem., 65, 2022
7V16
DownloadVisualize
BU of 7v16 by Molmil
Factor XIa in Complex with Compound 2j
分子名称: 5-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]-2-[(1~{R})-2-cyclopropyl-1-[4-(2-methylpyrazol-3-yl)pyrazol-1-yl]ethyl]-1-oxidanyl-pyridine, CITRIC ACID, Coagulation factor XIa light chain
著者Shaffer, P.L, Milligan, C.M.
登録日2022-05-11
公開日2022-08-03
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.505 Å)
主引用文献Discovery of Potent and Orally Bioavailable Pyridine N-Oxide-Based Factor XIa Inhibitors through Exploiting Nonclassical Interactions.
J.Med.Chem., 65, 2022
7V15
DownloadVisualize
BU of 7v15 by Molmil
Factor XIa in Complex with Compound 2i
分子名称: 5-[1-[(1~{R})-1-[5-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]-1-oxidanyl-pyridin-2-yl]-2-cyclopropyl-ethyl]pyrazol-4-yl]-4-methyl-1,3-thiazole, CITRIC ACID, Coagulation factor XIa light chain
著者Shaffer, P.L, Cedervall, P, Milligan, C.M.
登録日2022-05-11
公開日2022-08-03
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.679 Å)
主引用文献Discovery of Potent and Orally Bioavailable Pyridine N-Oxide-Based Factor XIa Inhibitors through Exploiting Nonclassical Interactions.
J.Med.Chem., 65, 2022
7V11
DownloadVisualize
BU of 7v11 by Molmil
Factor XIa in Complex with Compound 2e
分子名称: 5-[1-[(1~{R})-1-[5-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]-1-oxidanyl-pyridin-2-yl]-2-cyclopropyl-ethyl]pyrazol-4-yl]-6-methyl-pyridin-2-amine, CITRIC ACID, Coagulation factor XIa light chain
著者Shaffer, P.L, Milligan, C.M.
登録日2022-05-11
公開日2022-08-03
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.472 Å)
主引用文献Discovery of Potent and Orally Bioavailable Pyridine N-Oxide-Based Factor XIa Inhibitors through Exploiting Nonclassical Interactions.
J.Med.Chem., 65, 2022
7V10
DownloadVisualize
BU of 7v10 by Molmil
Factor XIa in Complex with Compound 2d
分子名称: CITRIC ACID, Coagulation factor XIa light chain, methyl ~{N}-[4-[1-[(1~{R})-1-[5-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]-1-oxidanyl-pyridin-2-yl]-2-cyclopropyl-ethyl]pyrazol-4-yl]phenyl]carbamate
著者Shaffer, P.L, Spurlino, J, Milligan, C.M.
登録日2022-05-11
公開日2022-08-03
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.798 Å)
主引用文献Discovery of Potent and Orally Bioavailable Pyridine N-Oxide-Based Factor XIa Inhibitors through Exploiting Nonclassical Interactions.
J.Med.Chem., 65, 2022
1TCW
DownloadVisualize
BU of 1tcw by Molmil
SIV PROTEASE COMPLEXED WITH INHIBITOR SB203386
分子名称: (2R,4S,5S,1'S)-2-PHENYLMETHYL-4-HYDROXY-5-(TERT-BUTOXYCARBONYL)AMINO-6-PHENYL HEXANOYL-N-(1'-IMIDAZO-2-YL)-2'-METHYLPROPANAMIDE, SIV PROTEASE
著者Hoog, S.S, Abdel-Meguid, S.S.
登録日1996-06-05
公開日1996-12-07
最終更新日2024-02-14
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Human immunodeficiency virus protease ligand specificity conferred by residues outside of the active site cavity.
Biochemistry, 35, 1996
1TCX
DownloadVisualize
BU of 1tcx by Molmil
HIV TRIPLE MUTANT PROTEASE COMPLEXED WITH INHIBITOR SB203386
分子名称: (2R,4S,5S,1'S)-2-PHENYLMETHYL-4-HYDROXY-5-(TERT-BUTOXYCARBONYL)AMINO-6-PHENYL HEXANOYL-N-(1'-IMIDAZO-2-YL)-2'-METHYLPROPANAMIDE, HIV PROTEASE
著者Hoog, S.S, Abdel-Meguid, S.S.
登録日1996-06-05
公開日1996-12-07
最終更新日2024-02-14
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Human immunodeficiency virus protease ligand specificity conferred by residues outside of the active site cavity.
Biochemistry, 35, 1996

 

12>

222624

件を2024-07-17に公開中

PDB statisticsPDBj update infoContact PDBjnumon