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PDB: 198 件
7N8T
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Crystal Structure of AMP-bound Human JNK2
分子名称: ADENOSINE MONOPHOSPHATE, HEXAETHYLENE GLYCOL, Mitogen-activated protein kinase 9
著者Li, L, Gurbani, D, Westover, K.D.
登録日2021-06-15
公開日2022-06-22
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (1.69 Å)
主引用文献Development of a Covalent Inhibitor of c-Jun N-Terminal Protein Kinase (JNK) 2/3 with Selectivity over JNK1.
J.Med.Chem., 66, 2023
2BZ6
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Orally available Factor7a inhibitor
分子名称: (R)-(4-CARBAMIMIDOYL-PHENYLAMINO)-[5-ETHOXY-2-FLUORO-3-[(R)-TETRAHYDRO-FURAN-3-YLOXY]-PHENYL]-ACETIC ACID, BLOOD COAGULATION FACTOR VIIA, CALCIUM ION, ...
著者Groebke-Zbinden, K, Obst-Sander, U, Hilpert, K, Kuehne, H, Banner, D.W, Boehm, H.J, Stahl, M, Ackermann, J, Alig, L, Weber, L, Wessel, H.P, Riederer, M.A, Tschopp, T.B, Lave, T.
登録日2005-08-11
公開日2006-02-22
最終更新日2024-10-09
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Dose-Dependant Antithrombotic Activity of an Orally Active Tissue Factor/Factor Viia Inhibitor without Concomitant Enhancement of Bleeding Propensity.
Bioorg.Med.Chem., 14, 2006
5PZR
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Human liver fructose-1,6-bisphosphatase 1 (fructose 1,6-bisphosphate 1-phosphatase, E.C.3.1.3.11) complexed with the allosteric inhibitor 1-(3-chlorophenyl)sulfonyl-3-[3-[3-[(3-chlorophenyl)sulfonylcarbamoylamino]propoxy]propyl]urea
分子名称: Fructose-1,6-bisphosphatase 1, N,N'-{oxybis[(propane-3,1-diyl)carbamoyl]}bis(3-chlorobenzene-1-sulfonamide)
著者Ruf, A, Joseph, C, Alker, A, Banner, D, Tetaz, T, Benz, J, Kuhn, B, Rudolph, M.G, Yang, H, Shao, C, Burley, S.K.
登録日2017-04-11
公開日2019-01-09
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Human liver fructose-1,6-bisphosphatase 1 (fructose 1,6-bisphosphate 1-phosphatase, E.C.3.1.3.11) complexed with the allosteric inhibitor 1-(3-chlorophenyl)sulfonyl-3-[3-[3-[(3-chlorophenyl)sulfonylcarbamoylamino]propoxy]propyl]urea
To be published
2CN0
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Complex of Recombinant Human Thrombin with a Designed Inhibitor
分子名称: 4-(1R,3AS,4R,8AS,8BR)-[1-DIFLUOROMETHYL-2-(4-FLUOROBENZYL)-3-OXODECAHYDROPYRROLO[3,4-A]PYRROLIZIN-4-YL]BENZAMIDINE, CALCIUM ION, HIRUDIN IIA, ...
著者Hoffmann-Roder, A, Schweizer, E, Egger, J, Seiler, P, Obst-Sander, U, Wagner, B, Kansy, M, Banner, D.W, Diederich, F.
登録日2006-05-17
公開日2006-11-06
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (1.3 Å)
主引用文献Mapping the Fluorophilicity of a Hydrophobic Pocket: Synthesis and Biological Evaluation of Tricyclic Thrombin Inhibitors Directing Fluorinated Alkyl Groups Into the P Pocket
Chemmedchem, 1, 2006
5Q06
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Human liver fructose-1,6-bisphosphatase 1 (fructose 1,6-bisphosphate 1-phosphatase, E.C.3.1.3.11) complexed with the allosteric inhibitor 1-(5-bromo-1,3-thiazol-2-yl)-3-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]sulfonylurea
分子名称: Fructose-1,6-bisphosphatase 1, N-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-4-(2-methyl-1,3-thiazol-4-yl)benzene-1-sulfonamide
著者Ruf, A, Joseph, C, Alker, A, Banner, D, Tetaz, T, Benz, J, Kuhn, B, Rudolph, M.G, Yang, H, Shao, C, Burley, S.K.
登録日2017-04-18
公開日2019-01-09
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Human liver fructose-1,6-bisphosphatase 1 (fructose 1,6-bisphosphate 1-phosphatase, E.C.3.1.3.11) complexed with the allosteric inhibitor 1-(5-bromo-1,3-thiazol-2-yl)-3-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]sulfonylurea
To be published
4OBE
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BU of 4obe by Molmil
Crystal Structure of GDP-bound Human KRas
分子名称: GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION
著者Hunter, J.C, Gurbani, D, Chen, Z, Westover, K.D.
登録日2014-01-07
公開日2014-06-04
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.24 Å)
主引用文献In situ selectivity profiling and crystal structure of SML-8-73-1, an active site inhibitor of oncogenic K-Ras G12C.
Proc.Natl.Acad.Sci.USA, 111, 2014
2XL4
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LntA, a virulence factor from Listeria monocytogenes
分子名称: GLYCEROL, Listeria nuclear targeted protein A
著者Lebreton, A, Job, V, Tham, T.N, Camejo, A, Mattei, P.J, Regnault, B, Cabanes, D, Dessen, A, Cossart, P, Bierne, H.
登録日2010-07-19
公開日2011-02-02
最終更新日2018-10-03
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献A bacterial protein targets the BAHD1 chromatin complex to stimulate type III interferon response.
Science, 331, 2011
5T68
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Crystal structure of Syk catalytic domain in complex with a furo[3,2-d]pyrimidine
分子名称: N~4~-cyclopropyl-N~2~-(3-methyl-1H-indazol-6-yl)furo[3,2-d]pyrimidine-2,4-diamine, Tyrosine-protein kinase SYK
著者Argiriadi, M.A, Hoemann, M, Wilson, N, Banach, D, Burchat, A, Calderwood, D, Clapham, B, Cox, P, Duignan, D.B, Konopacki, D, Somal, G, Vasudevan, A.
登録日2016-09-01
公開日2016-10-26
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.93 Å)
主引用文献Synthesis and optimization of furano[3,2-d]pyrimidines as selective spleen tyrosine kinase (Syk) inhibitors.
Bioorg. Med. Chem. Lett., 26, 2016
4EPH
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BU of 4eph by Molmil
CRYSTAL STRUCTURE OF RAT CARNITINE PALMITOYLTRANSFERASE 2 IN COMPLEX with CoA-site inhibitor
分子名称: 2-chloro-4-[({1-[(5-chloro-2-methoxyphenyl)sulfonyl]-4-methyl-2,3-dihydro-1H-indol-6-yl}carbonyl)amino]benzoic acid, Carnitine O-palmitoyltransferase 2, mitochondrial, ...
著者Rufer, A.C, Thoma, R, Benz, J, Stihle, M, Gsell, B, De Roo, E, Banner, D.W, Mueller, F, Chomienne, O, Hennig, M.
登録日2012-04-17
公開日2013-04-17
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Isothermal titration calorimetry with micelles: Thermodynamics of inhibitor binding to carnitine palmitoyltransferase 2 membrane protein.
FEBS Open Bio, 3, 2013
4LDJ
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BU of 4ldj by Molmil
Crystal Structure of a GDP-bound G12C Oncogenic Mutant of Human GTPase KRas
分子名称: GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION
著者Hunter, J.C, Gurbani, D, Chen, Z, Westover, K.D.
登録日2013-06-24
公開日2014-06-04
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.15 Å)
主引用文献In situ selectivity profiling and crystal structure of SML-8-73-1, an active site inhibitor of oncogenic K-Ras G12C.
Proc.Natl.Acad.Sci.USA, 111, 2014
3GIG
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BU of 3gig by Molmil
Crystal structure of phosphorylated DesKC in complex with AMP-PCP
分子名称: MAGNESIUM ION, PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER, Sensor histidine kinase desK
著者Trajtenberg, F, Albanesi, D, Alzari, P.M, Buschiazzo, A, de Mendoza, D.
登録日2009-03-05
公開日2009-09-15
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (3.502 Å)
主引用文献Structural plasticity and catalysis regulation of a thermosensor histidine kinase
Proc.Natl.Acad.Sci.USA, 106, 2009
4RVE
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BU of 4rve by Molmil
THE CRYSTAL STRUCTURE OF ECORV ENDONUCLEASE AND OF ITS COMPLEXES WITH COGNATE AND NON-COGNATE DNA SEGMENTS
分子名称: DNA (5'-D(*GP*GP*GP*AP*TP*AP*TP*CP*CP*C)-3'), PROTEIN (ECO RV (E.C.3.1.21.4))
著者Winkler, F.K, Banner, D.W, Oefner, C, Tsernoglou, D, Brown, R.S, Heathman, S.P, Bryan, R.K, Martin, P.D, Petratos, K, Wilso, K.S.
登録日1993-02-18
公開日1993-04-15
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (3 Å)
主引用文献The crystal structure of EcoRV endonuclease and of its complexes with cognate and non-cognate DNA fragments.
EMBO J., 12, 1993
3GIF
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BU of 3gif by Molmil
Crystal structure of DesKC_H188E in complex with ADP
分子名称: ADENOSINE-5'-DIPHOSPHATE, CALCIUM ION, Sensor histidine kinase desK
著者Trajtenberg, F, Albanesi, D, Alzari, P.M, Buschiazzo, A, de Mendoza, D.
登録日2009-03-05
公開日2009-09-15
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献Structural plasticity and catalysis regulation of a thermosensor histidine kinase
Proc.Natl.Acad.Sci.USA, 106, 2009
4AXM
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BU of 4axm by Molmil
TRIAZINE CATHEPSIN INHIBITOR COMPLEX
分子名称: 4-[(4-chlorobenzyl)(cyclohexyl)amino]-6-morpholin-4-yl-1,3,5-triazine-2-carboxamide, CATHEPSIN L1, GLYCEROL
著者Ehmke, V, Diederich, F, Banner, D.W, Benz, J.
登録日2012-06-13
公開日2013-05-08
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Optimization of Triazine Nitriles as Rhodesain Inhibitors: Structure-Activity Relationships, Bioisosteric Imidazopyridine Nitriles, and X-Ray Crystal Structure Analysis with Human Cathepsin L
Chemmedchem, 8, 2013
3GIE
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BU of 3gie by Molmil
Crystal structure of DesKC_H188E in complex with AMP-PCP
分子名称: MAGNESIUM ION, PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER, Sensor histidine kinase desK
著者Trajtenberg, F, Albanesi, D, Alzari, P.M, Buschiazzo, A, de Mendoza, D.
登録日2009-03-05
公開日2009-09-15
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (2.65 Å)
主引用文献Structural plasticity and catalysis regulation of a thermosensor histidine kinase
Proc.Natl.Acad.Sci.USA, 106, 2009
2VVU
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Aminopyrrolidine Factor Xa inhibitor
分子名称: 5-chloro-N-[(3R)-1-(2-{[2-fluoro-4-(2-oxopyridin-1(2H)-yl)phenyl]amino}-2-oxoethyl)pyrrolidin-3-yl]thiophene-2-carboxamide, ACTIVATED FACTOR XA HEAVY CHAIN, CALCIUM ION, ...
著者Groebke-Zbinden, K, Banner, D.W, Benz, J.M, Blasco, F, Decoret, G, Himber, J, Kuhn, B, Panday, N, Ricklin, F, Risch, P, Schlatter, D, Stahl, M, Unger, R, Haap, W.
登録日2008-06-11
公開日2009-07-07
最終更新日2024-10-23
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Design of Novel Aminopyrrolidine Factor Xa Inhibitors from a Screening Hit.
Eur.J.Med.Chem., 44, 2009
4H0L
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BU of 4h0l by Molmil
Cytochrome b6f Complex Crystal Structure from Mastigocladus laminosus with n-Side Inhibitor NQNO
分子名称: (7R,17E)-4-HYDROXY-N,N,N,7-TETRAMETHYL-7-[(8E)-OCTADEC-8-ENOYLOXY]-10-OXO-3,5,9-TRIOXA-4-PHOSPHAHEPTACOS-17-EN-1-AMINIUM 4-OXIDE, 1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOSYL]-SN-GLYCEROL, 2-NONYL-4-HYDROXYQUINOLINE N-OXIDE, ...
著者Hasan, S.S, Yamashita, E, Baniulis, D, Cramer, W.A.
登録日2012-09-08
公開日2013-02-13
最終更新日2024-10-30
実験手法X-RAY DIFFRACTION (3.25 Å)
主引用文献Quinone-dependent proton transfer pathways in the photosynthetic cytochrome b6f complex
Proc.Natl.Acad.Sci.USA, 110, 2013
4H13
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Crystal Structure of the Cytochrome b6f Complex from Mastigocladus laminosus with TDS
分子名称: (1R)-2-(dodecanoyloxy)-1-[(phosphonooxy)methyl]ethyl tetradecanoate, (7R,17E)-4-HYDROXY-N,N,N,7-TETRAMETHYL-7-[(8E)-OCTADEC-8-ENOYLOXY]-10-OXO-3,5,9-TRIOXA-4-PHOSPHAHEPTACOS-17-EN-1-AMINIUM 4-OXIDE, 1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOSYL]-SN-GLYCEROL, ...
著者Hasan, S.S, Yamashita, E, Baniulis, D, Cramer, W.A.
登録日2012-09-10
公開日2013-02-13
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (3.07 Å)
主引用文献Quinone-dependent proton transfer pathways in the photosynthetic cytochrome b6f complex
Proc.Natl.Acad.Sci.USA, 110, 2013
4H44
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2.70 A Cytochrome b6f Complex Structure From Nostoc PCC 7120
分子名称: (1R)-2-(dodecanoyloxy)-1-[(phosphonooxy)methyl]ethyl tetradecanoate, (7R,17E)-4-HYDROXY-N,N,N,7-TETRAMETHYL-7-[(8E)-OCTADEC-8-ENOYLOXY]-10-OXO-3,5,9-TRIOXA-4-PHOSPHAHEPTACOS-17-EN-1-AMINIUM 4-OXIDE, 1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOSYL]-SN-GLYCEROL, ...
著者Hasan, S.S, Yamashita, E, Baniulis, D, Cramer, W.A.
登録日2012-09-16
公開日2013-02-20
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献Quinone-dependent proton transfer pathways in the photosynthetic cytochrome b6f complex
Proc.Natl.Acad.Sci.USA, 110, 2013
1KLJ
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BU of 1klj by Molmil
Crystal structure of uninhibited factor VIIa
分子名称: 1,2-ETHANEDIOL, CALCIUM ION, factor VIIa
著者Sichler, K, Banner, D, D'Arcy, A, Hopfner, K.P, Huber, R, Bode, W, Kresse, G.B, Kopetzki, E, Brandstetter, H.
登録日2001-12-12
公開日2002-10-09
最終更新日2024-10-30
実験手法X-RAY DIFFRACTION (2.44 Å)
主引用文献Crystal structures of uninhibited factor VIIa link its cofactor and substrate-assisted activation to specific interactions.
J.Mol.Biol., 322, 2002
2BOK
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BU of 2bok by Molmil
Factor Xa - cation
分子名称: COAGULATION FACTOR X, SODIUM ION, [AMINO (4-{(3AS,4R,8AS,8BR)-1,3-DIOXO-2- [3-(TRIMETHYLAMMONIO) PROPYL]DECAHYDROPYRROLO[3,4-A] PYRROLIZIN-4-YL}PHENYL) METHYLENE]AMMONIUM
著者Morgenthaler, M, Schaerer, K, Paulini, R, Obst-Sander, U, Banner, D.W, Schlatter, D, Benz, J, Stihle, M, Diederich, F.
登録日2005-04-12
公開日2005-06-16
最終更新日2024-11-06
実験手法X-RAY DIFFRACTION (1.64 Å)
主引用文献Quantification of Cation-Pi Interactions in Protein-Ligand Complexes: Crystal-Structure Analysis of Factor Xa Bound to a Quaternary Ammonium Ion Ligand
Angew.Chem.Int.Ed.Engl., 44, 2005
1B5A
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RAT FERROCYTOCHROME B5 A CONFORMATION, NMR, 1 STRUCTURE
分子名称: FERROCYTOCHROME B5, PROTOPORPHYRIN IX CONTAINING FE
著者Dangi, B, Sarma, S, Yan, C, Banville, D, Guiles, R.D.
登録日1998-04-06
公開日1998-06-17
最終更新日2024-04-10
実験手法SOLUTION NMR
主引用文献The origin of differences in the physical properties of the equilibrium forms of cytochrome b5 revealed through high-resolution NMR structures and backbone dynamic analyses.
Biochemistry, 37, 1998
2CF9
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Complex of recombinant human thrombin with an inhibitor
分子名称: 4-[(1R,3AS,4R,8AS,8BR)-1-ISOPROPYL-2-(4-METHOXYBENZYL)-3-OXODECAHYDROPYRROLO[3,4-A]PYRROLIZIN-4-YL]BENZENECARBOXIMIDAMIDE, CALCIUM ION, HIRUDIN IIIA, ...
著者Schweizer, E, Hoffmann-Roeder, A, Olsen, J.A, Obst-Sander, U, Wagner, B, Kansy, M, Banner, D.W, Diederich, F.
登録日2006-02-17
公開日2006-06-14
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (1.79 Å)
主引用文献Multipolar Interactions in the D Pocket of Thrombin: Large Differences between Tricyclic Imide and Lactam Inhibitors.
Org.Biomol.Chem., 4, 2006
1B5B
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RAT FERROCYTOCHROME B5 B CONFORMATION, NMR, 1 STRUCTURE
分子名称: FERROCYTOCHROME B5, PROTOPORPHYRIN IX CONTAINING FE
著者Dangi, B, Sarma, S, Yan, C, Banville, D, Guiles, R.D.
登録日1998-04-06
公開日1998-06-17
最終更新日2024-04-10
実験手法SOLUTION NMR
主引用文献The origin of differences in the physical properties of the equilibrium forms of cytochrome b5 revealed through high-resolution NMR structures and backbone dynamic analyses.
Biochemistry, 37, 1998
1IYL
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BU of 1iyl by Molmil
Crystal Structure of Candida albicans N-myristoyltransferase with Non-peptidic Inhibitor
分子名称: (1-METHYL-1H-IMIDAZOL-2-YL)-(3-METHYL-4-{3-[(PYRIDIN-3-YLMETHYL)-AMINO]-PROPOXY}-BENZOFURAN-2-YL)-METHANONE, Myristoyl-CoA:Protein N-Myristoyltransferase
著者Sogabe, S, Fukami, T.A, Morikami, K, Shiratori, Y, Aoki, Y, D'Arcy, A, Winkler, F.K, Banner, D.W, Ohtsuka, T.
登録日2002-08-29
公開日2002-12-30
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (3.2 Å)
主引用文献Crystal Structures of Candida albicans N-Myristoyltransferase with Two Distinct Inhibitors
CHEM.BIOL., 9, 2002

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