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PDB: 293 件
1OWJ
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Substituted 2-Naphthamidine Inhibitors of Urokinase
分子名称: 6-[(Z)-AMINO(IMINO)METHYL]-N-(1-ISOPROPYL-3,4-DIHYDROISOQUINOLIN-7-YL)-2-NAPHTHAMIDE, Urokinase-type plasminogen activator
著者Wendt, M.D, Rockway, T.W, Geyer, A, McClellan, W, Weitzberg, M, Zhao, X, Mantei, R, Nienaber, V.L, Stewart, K, Klinghofer, V, Giranda, V.L.
登録日2003-03-28
公開日2003-09-30
最終更新日2017-10-11
実験手法X-RAY DIFFRACTION (3.1 Å)
主引用文献Identification of Novel Binding Interactions in the Development of Potent, Selective 2-Naphthamidine Inhibitors of Urokinase. Synthesis, Structural Analysis, and SAR of N-Phenyl Amide 6-Substitution.
J.Med.Chem., 47, 2004
1OWH
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Substituted 2-Naphthamidine Inhibitors of Urokinase
分子名称: 6-[(Z)-AMINO(IMINO)METHYL]-N-[4-(AMINOMETHYL)PHENYL]-2-NAPHTHAMIDE, SULFATE ION, Urokinase-type plasminogen activator
著者Wendt, M.D, Rockway, T.W, Geyer, A, McClellan, W, Weitzberg, M, Zhao, X, Mantei, R, Nienaber, V.L, Stewart, K, Klinghofer, V, Giranda, V.L.
登録日2003-03-28
公開日2003-09-30
最終更新日2017-10-11
実験手法X-RAY DIFFRACTION (1.61 Å)
主引用文献Identification of Novel Binding Interactions in the Development of Potent, Selective 2-Naphthamidine Inhibitors of Urokinase. Synthesis, Structural Analysis, and SAR of N-Phenyl Amide 6-Substitution.
J.Med.Chem., 47, 2004
1SQT
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Substituted 2-Naphthamidine Inhibitors of Urokinase
分子名称: 7-METHOXY-8-[1-(METHYLSULFONYL)-1H-PYRAZOL-4-YL]NAPHTHALENE-2-CARBOXIMIDAMIDE, Urokinase-type plasminogen activator
著者Wendt, M.D, Geyer, A, McClellan, W.J, Rockway, T.W, Weitzberg, M, Zhang, X, Mantei, R, Stewart, K, Nienaber, V, Klinghofer, V, Giranda, V.L.
登録日2004-03-19
公開日2004-04-27
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Interaction with the S1beta-pocket of urokinase: 8-heterocycle substituted and 6,8-disubstituted 2-naphthamidine urokinase inhibitors.
Bioorg.Med.Chem.Lett., 14, 2004
1SQO
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Substituted 2-Naphthamidine Inhibitors of Urokinase
分子名称: 8-(PYRIMIDIN-2-YLAMINO)NAPHTHALENE-2-CARBOXIMIDAMIDE, SULFATE ION, Urokinase-type plasminogen activator
著者Wendt, M.D, Geyer, A, McClellan, W.J, Rockway, T.W, Weitzberg, M, Zhao, X, Mantei, R, Stewart, K, Nienaber, V, Klinghofer, V, Giranda, V.L.
登録日2004-03-19
公開日2004-04-27
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (1.84 Å)
主引用文献Interaction with the S1beta-pocket of urokinase: 8-heterocycle substituted and 6,8-disubstituted 2-naphthamidine urokinase inhibitors.
Bioorg.Med.Chem.Lett., 14, 2004
2VK1
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Crystal structure of the Saccharomyces cerevisiae pyruvate decarboxylase variant D28A in complex with its substrate
分子名称: MAGNESIUM ION, PYRUVATE DECARBOXYLASE ISOZYME 1, PYRUVIC ACID, ...
著者Kutter, S, Weik, M, Weiss, M.S, Konig, S.
登録日2007-12-16
公開日2009-01-27
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (1.71 Å)
主引用文献Covalently Bound Substrate at the Regulatory Site of Yeast Pyruvate Decarboxylases Triggers Allosteric Enzyme Activation.
J.Biol.Chem., 284, 2009
1SQA
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Substituted 2-Naphthamidine Inhibitors of Urokinase
分子名称: 6-[(Z)-AMINO(IMINO)METHYL]-N-[4-(AMINOMETHYL)PHENYL]-4-(PYRIMIDIN-2-YLAMINO)-2-NAPHTHAMIDE, SULFATE ION, Urokinase-type plasminogen activator
著者Wendt, M.D, Geyer, A, McClellan, W.J, Rockway, T.W, Weitzberg, M, Zhao, X, Stewart, K, Nienaber, V, Klinghofer, V, Giranda, V.L.
登録日2004-03-18
公開日2004-04-27
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Interaction with the S1beta-pocket of urokinase: 8-heterocycle substituted and 6,8-disubstituted 2-naphthamidine urokinase inhibitors.
Bioorg.Med.Chem.Lett., 14, 2004
4QLP
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Atomic structure of tuberculosis necrotizing toxin (TNT) complexed with its immunity factor IFT
分子名称: Alanine and proline rich protein, tuberculosis necrotizing toxin (TNT), immunity factor IFT
著者Cingolani, G, Lokareddy, R.K, Sun, J, Siroy, A, Speer, A, Doornbos, K.S, Niederweis, M.
登録日2014-06-12
公開日2015-07-22
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.1 Å)
主引用文献The tuberculosis necrotizing toxin kills macrophages by hydrolyzing NAD.
Nat.Struct.Mol.Biol., 22, 2015
2KTT
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Solution Structure of a Covalently Bound Pyrrolo[2,1-c][1,4]benzodiazepine-Benzimidazole Hybrid to a 10mer DNA Duplex
分子名称: (11aS)-7-methoxy-8-(3-{4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy}propoxy)-1,2,3,10,11,11a-hexahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-5-one, 5'-D(*AP*AP*CP*AP*AP*TP*TP*GP*TP*T)-3'
著者Rettig, M, Weingarth, M, Langel, W, Kamal, A, Kumar, P.P, Weisz, K.
登録日2010-02-08
公開日2010-03-09
最終更新日2024-05-01
実験手法SOLUTION NMR
主引用文献Solution structure of a covalently bound pyrrolo[2,1-c][1,4]benzodiazepine-benzimidazole hybrid to a 10mer DNA duplex.
Biochemistry, 48, 2009
1YJ5
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Molecular architecture of mammalian polynucleotide kinase, a DNA repair enzyme
分子名称: 5' polynucleotide kinase-3' phosphatase FHA domain, 5' polynucleotide kinase-3' phosphatase catalytic domain, SULFATE ION
著者Bernstein, N.K, Williams, R.S, Rakovszky, M.L, Cui, D, Green, R, Karimi-Busheri, F, Mani, R.S, Galicia, S, Koch, C.A, Cass, C.E, Durocher, D, Weinfeld, M, Glover, J.N.M.
登録日2005-01-13
公開日2005-03-15
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献The molecular architecture of the mammalian DNA repair enzyme, polynucleotide kinase.
Mol.Cell, 17, 2005
1YJM
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Crystal structure of the FHA domain of mouse polynucleotide kinase in complex with an XRCC4-derived phosphopeptide.
分子名称: 12-mer peptide from DNA-repair protein XRCC4, Polynucleotide 5'-hydroxyl-kinase
著者Bernstein, N.K, Williams, R.S, Rakovszky, M.L, Cui, D, Green, R, Karimi-Busheri, F, Mani, R.S, Galicia, S, Koch, C.A, Cass, C.E, Durocher, D, Weinfeld, M, Glover, J.N.M.
登録日2005-01-14
公開日2005-03-15
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献The molecular architecture of the mammalian DNA repair enzyme, polynucleotide kinase.
Mol.Cell, 17, 2005
2C5G
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Torpedo californica acetylcholinesterase in complex with 20mM thiocholine
分子名称: 2-(TRIMETHYLAMMONIUM)ETHYL THIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETYLCHOLINESTERASE, ...
著者Colletier, J.P, Fournier, D, Greenblatt, H.M, Sussman, J.L, Zaccai, G, Silman, I, Weik, M.
登録日2005-10-27
公開日2006-06-14
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Structural Insights Into Substrate Traffic and Inhibition in Acetylcholinesterase.
Embo J., 25, 2006
2C4H
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Torpedo californica acetylcholinesterase in complex with 500mM acetylthiocholine
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETATE ION, ACETYL GROUP, ...
著者Colletier, J.P, Fournier, D, Greenblatt, H.M, Sussman, J.L, Zaccai, G, Silman, I, Weik, M.
登録日2005-10-19
公開日2006-06-14
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (2.15 Å)
主引用文献Structural insights into substrate traffic and inhibition in acetylcholinesterase.
EMBO J., 25, 2006
2C5F
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Torpedo californica acetylcholinesterase in complex with a non hydrolysable substrate analogue, 4-oxo-N,N,N-trimethylpentanaminium
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, 4,4-DIHYDROXY-N,N,N-TRIMETHYLPENTAN-1-AMINIUM, ACETYLCHOLINESTERASE, ...
著者Colletier, J.P, Fournier, D, Greenblatt, H.M, Sussman, J.L, Zaccai, G, Silman, I, Weik, M.
登録日2005-10-27
公開日2006-06-14
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Structural Insights Into Substrate Traffic and Inhibition in Acetylcholinesterase.
Embo J., 25, 2006
2C58
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Torpedo californica acetylcholinesterase in complex with 20mM acetylthiocholine
分子名称: 2-(TRIMETHYLAMMONIUM)ETHYL THIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETYLCHOLINESTERASE, ...
著者Colletier, J.P, Fournier, D, Greenblatt, H.M, Sussman, J.L, Zaccai, G, Silman, I, Weik, M.
登録日2005-10-26
公開日2006-06-14
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Structural Insights Into Substrate Traffic and Inhibition in Acetylcholinesterase.
Embo J., 25, 2006
7KNG
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2.10A resolution structure of independent Phosphoglycerate mutase from C. elegans in complex with a macrocyclic peptide inhibitor (Ce-2 Y7F)
分子名称: 2,3-bisphosphoglycerate-independent phosphoglycerate mutase, CHLORIDE ION, DTY-ASP-TYR-PRO-GLY-ASP-PHE-CYS-TYR-LEU-TYR-GLY-THR-CYS, ...
著者Lovell, S, Kashipathy, M.M, Battaile, K.P, Weidmann, M, Dranchak, P, Aitha, M, Queme, B, Collmus, C.D, Kanter, L, Lamy, L, Tao, D, Rai, G, Suga, H, Inglese, J.
登録日2020-11-04
公開日2021-04-07
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Structure-activity relationship of ipglycermide binding to phosphoglycerate mutases.
J.Biol.Chem., 296, 2021
7KNF
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1.80A resolution structure of independent Phosphoglycerate mutase from C. elegans in complex with a macrocyclic peptide inhibitor (Ce-1 NHOH)
分子名称: 2,3-bisphosphoglycerate-independent phosphoglycerate mutase, DTY-ASP-TYR-PRO-GLY-ASP-HIS-CYS-TYR-LEU-TYR-GLY-THR, SODIUM ION, ...
著者Lovell, S, Kashipathy, M.M, Battaile, K.P, Weidmann, M, Dranchak, P, Aitha, M, Queme, B, Collmus, C.D, Kanter, L, Lamy, L, Tao, D, Rai, G, Suga, H, Inglese, J.
登録日2020-11-04
公開日2021-04-07
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Structure-activity relationship of ipglycermide binding to phosphoglycerate mutases.
J.Biol.Chem., 296, 2021
2CEK
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Conformational Flexibility in the Peripheral Site of Torpedo californica Acetylcholinesterase Revealed by the Complex Structure with a Bifunctional Inhibitor
分子名称: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ...
著者Sanson, B, Colletier, J.P, Nachon, F, Gabellieri, E, Fattorusso, C, Campiani, G, Weik, M.
登録日2006-02-08
公開日2006-04-10
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Conformational flexibility in the peripheral site of Torpedo californica acetylcholinesterase revealed by the complex structure with a bifunctional inhibitor.
J. Am. Chem. Soc., 128, 2006
4A16
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Structure of mouse Acetylcholinesterase complex with Huprine derivative
分子名称: (1-{4-[(7S,11S)-12-AMINO-3-CHLORO-6,7,10,11-TETRAHYDRO-7,11-METHANOCYCLOOCTA[B]QUINOLIN-9-YL]BUTYL}-1H-1,2,3-TRIAZOL-4-YL)METHANOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETYLCHOLINESTERASE, ...
著者Carletti, E, Colletier, J.P, Nachon, F, Weik, M, Ronco, C, Jean, L, Renard, P.Y.
登録日2011-09-14
公開日2012-03-28
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.65 Å)
主引用文献Huprine Derivatives as Sub-Nanomolar Human Acetylcholinesterase Inhibitors: From Rational Design to Validation by X-Ray Crystallography.
Chemmedchem, 7, 2012
4BC1
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Structure of mouse acetylcholinesterase inhibited by CBDP (30-min soak): cresyl-saligenin-phosphoserine adduct
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETYLCHOLINESTERASE, CHLORIDE ION, ...
著者Carletti, E, Colletier, J.-P, Schopfer, L.M, Santoni, G, Masson, P, Lockridge, O, Nachon, F, Weik, M.
登録日2012-09-30
公開日2013-02-06
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.95 Å)
主引用文献Inhibition Pathways of the Potent Organophosphate Cbdp with Cholinesterases Revealed by X-Ray Crystallographic Snapshots and Mass Spectrometry
Chem.Res.Toxicol., 26, 2013
4BBZ
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Structure of human butyrylcholinesterase inhibited by CBDP (2-min soak): Cresyl-phosphoserine adduct
分子名称: (2-methylphenyl) dihydrogen phosphate, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[beta-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ...
著者Carletti, E, Colletier, J.-P, Schopfer, L.M, Santoni, G, Masson, P, Lockridge, O, Nachon, F, Weik, M.
登録日2012-09-30
公開日2013-02-06
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献Inhibition Pathways of the Potent Organophosphate Cbdp with Cholinesterases Revealed by X-Ray Crystallographic Snapshots and Mass Spectrometry
Chem.Res.Toxicol., 26, 2013
4BC0
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Structure of mouse acetylcholinesterase inhibited by CBDP (12-h soak) : Cresyl-phosphoserine adduct
分子名称: (2-methylphenyl) dihydrogen phosphate, 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETYLCHOLINESTERASE, ...
著者Carletti, E, Colletier, J.-P, Schopfer, L.M, Santoni, G, Masson, P, Lockridge, O, Nachon, F, Weik, M.
登録日2012-09-30
公開日2013-02-06
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (3.35 Å)
主引用文献Inhibition Pathways of the Potent Organophosphate Cbdp with Cholinesterases Revealed by X-Ray Crystallographic Snapshots and Mass Spectrometry
Chem.Res.Toxicol., 26, 2013
3LYQ
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Crystal structure of IpgB2 from Shigella flexneri
分子名称: CITRATE ANION, IpgB2, MU-OXO-DIIRON
著者Klink, B.U, Barden, S, Heidler, T.V, Borchers, C, Ladwein, M, Stradal, T.E.B, Rottner, K, Heinz, D.W.
登録日2010-02-28
公開日2010-03-31
最終更新日2024-03-20
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Structure of Shigella IPGB2 in complex with human RhoA: Implications for the mechanism of bacterial GEF-mimicry
J.Biol.Chem., 285, 2010
5NX2
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Crystal structure of thermostabilised full-length GLP-1R in complex with a truncated peptide agonist at 3.7 A resolution
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, Glucagon-like peptide 1 receptor, ...
著者Rappas, M, Jazayeri, A, Brown, A.J.H, Kean, J, Errey, J.C, Robertson, N, Fiez-Vandal, C, Andrews, S.P, Congreve, M, Bortolato, A, Mason, J.S, Baig, A.H, Teobald, I, Dore, A.S, Weir, M, Cooke, R.M, Marshall, F.H.
登録日2017-05-09
公開日2017-06-14
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (3.7 Å)
主引用文献Crystal structure of the GLP-1 receptor bound to a peptide agonist.
Nature, 546, 2017
2VA9
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Structure of native TcAChE after a 9 seconds annealing to room temperature during the first 5 seconds of which laser irradiation at 266nm took place
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETYLCHOLINESTERASE
著者Colletier, J.-P, Sanson, B, Royant, A, Specht, A, Nachon, F, Masson, P, Zaccai, G, Sussman, J.L, Goeldner, M, Silman, I, Bourgeois, D, Weik, M.
登録日2007-08-30
公開日2007-11-20
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Use of a 'Caged' Analog to Study Traffic of Choline within Acetylcholinesterase by Kinetic Crystallography
Acta Crystallogr.,Sect.D, 63, 2007
2V97
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Structure of the unphotolysed complex of TcAChE with 1-(2- nitrophenyl)-2,2,2-trifluoroethyl-arsenocholine after a 9 seconds annealing to room temperature
分子名称: 1-(2-nitrophenyl)-2,2,2-trifluoroethyl]-arsenocholine, 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETYLCHOLINESTERASE, ...
著者Colletier, J.-P, Sanson, B, Royant, A, Specht, A, Nachon, F, Masson, P, Zaccai, G, Sussman, J.L, Goeldner, M, Silman, I, Bourgeois, D, Weik, M.
登録日2007-08-22
公開日2007-11-20
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Use of a 'Caged' Analog to Study Traffic of Choline within Acetylcholinesterase by Kinetic Crystallography
Acta Crystallogr.,Sect.D, 63, 2007

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