7N8T
 
 | | Crystal Structure of AMP-bound Human JNK2 | | Descriptor: | ADENOSINE MONOPHOSPHATE, HEXAETHYLENE GLYCOL, Mitogen-activated protein kinase 9 | | Authors: | Li, L, Gurbani, D, Westover, K.D. | | Deposit date: | 2021-06-15 | | Release date: | 2022-06-22 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | Development of a Covalent Inhibitor of c-Jun N-Terminal Protein Kinase (JNK) 2/3 with Selectivity over JNK1.
J.Med.Chem., 66, 2023
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2BZ6
 | | Orally available Factor7a inhibitor | | Descriptor: | (R)-(4-CARBAMIMIDOYL-PHENYLAMINO)-[5-ETHOXY-2-FLUORO-3-[(R)-TETRAHYDRO-FURAN-3-YLOXY]-PHENYL]-ACETIC ACID, BLOOD COAGULATION FACTOR VIIA, CALCIUM ION, ... | | Authors: | 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. | | Deposit date: | 2005-08-11 | | Release date: | 2006-02-22 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Dose-Dependant Antithrombotic Activity of an Orally Active Tissue Factor/Factor Viia Inhibitor without Concomitant Enhancement of Bleeding Propensity.
Bioorg.Med.Chem., 14, 2006
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5PZR
 | | 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 | | Descriptor: | Fructose-1,6-bisphosphatase 1, N,N'-{oxybis[(propane-3,1-diyl)carbamoyl]}bis(3-chlorobenzene-1-sulfonamide) | | Authors: | Ruf, A, Joseph, C, Alker, A, Banner, D, Tetaz, T, Benz, J, Kuhn, B, Rudolph, M.G, Yang, H, Shao, C, Burley, S.K. | | Deposit date: | 2017-04-11 | | Release date: | 2019-01-09 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | 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
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2CN0
 | | Complex of Recombinant Human Thrombin with a Designed Inhibitor | | Descriptor: | 4-(1R,3AS,4R,8AS,8BR)-[1-DIFLUOROMETHYL-2-(4-FLUOROBENZYL)-3-OXODECAHYDROPYRROLO[3,4-A]PYRROLIZIN-4-YL]BENZAMIDINE, CALCIUM ION, HIRUDIN IIA, ... | | Authors: | Hoffmann-Roder, A, Schweizer, E, Egger, J, Seiler, P, Obst-Sander, U, Wagner, B, Kansy, M, Banner, D.W, Diederich, F. | | Deposit date: | 2006-05-17 | | Release date: | 2006-11-06 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | 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
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5Q06
 | | 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 | | Descriptor: | 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 | | Authors: | Ruf, A, Joseph, C, Alker, A, Banner, D, Tetaz, T, Benz, J, Kuhn, B, Rudolph, M.G, Yang, H, Shao, C, Burley, S.K. | | Deposit date: | 2017-04-18 | | Release date: | 2019-01-09 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | 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
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4OBE
 | | Crystal Structure of GDP-bound Human KRas | | Descriptor: | GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION | | Authors: | Hunter, J.C, Gurbani, D, Chen, Z, Westover, K.D. | | Deposit date: | 2014-01-07 | | Release date: | 2014-06-04 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.24 Å) | | Cite: | 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
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2XL4
 | | LntA, a virulence factor from Listeria monocytogenes | | Descriptor: | GLYCEROL, Listeria nuclear targeted protein A | | Authors: | Lebreton, A, Job, V, Tham, T.N, Camejo, A, Mattei, P.J, Regnault, B, Cabanes, D, Dessen, A, Cossart, P, Bierne, H. | | Deposit date: | 2010-07-19 | | Release date: | 2011-02-02 | | Last modified: | 2018-10-03 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | A bacterial protein targets the BAHD1 chromatin complex to stimulate type III interferon response.
Science, 331, 2011
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5T68
 | | Crystal structure of Syk catalytic domain in complex with a furo[3,2-d]pyrimidine | | Descriptor: | N~4~-cyclopropyl-N~2~-(3-methyl-1H-indazol-6-yl)furo[3,2-d]pyrimidine-2,4-diamine, Tyrosine-protein kinase SYK | | Authors: | 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. | | Deposit date: | 2016-09-01 | | Release date: | 2016-10-26 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.93 Å) | | Cite: | Synthesis and optimization of furano[3,2-d]pyrimidines as selective spleen tyrosine kinase (Syk) inhibitors.
Bioorg. Med. Chem. Lett., 26, 2016
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4EPH
 | | CRYSTAL STRUCTURE OF RAT CARNITINE PALMITOYLTRANSFERASE 2 IN COMPLEX with CoA-site inhibitor | | Descriptor: | 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, ... | | Authors: | Rufer, A.C, Thoma, R, Benz, J, Stihle, M, Gsell, B, De Roo, E, Banner, D.W, Mueller, F, Chomienne, O, Hennig, M. | | Deposit date: | 2012-04-17 | | Release date: | 2013-04-17 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Isothermal titration calorimetry with micelles: Thermodynamics of inhibitor binding to carnitine palmitoyltransferase 2 membrane protein.
FEBS Open Bio, 3, 2013
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4LDJ
 | | Crystal Structure of a GDP-bound G12C Oncogenic Mutant of Human GTPase KRas | | Descriptor: | GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION | | Authors: | Hunter, J.C, Gurbani, D, Chen, Z, Westover, K.D. | | Deposit date: | 2013-06-24 | | Release date: | 2014-06-04 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.15 Å) | | Cite: | 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
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3GIG
 | | Crystal structure of phosphorylated DesKC in complex with AMP-PCP | | Descriptor: | MAGNESIUM ION, PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER, Sensor histidine kinase desK | | Authors: | Trajtenberg, F, Albanesi, D, Alzari, P.M, Buschiazzo, A, de Mendoza, D. | | Deposit date: | 2009-03-05 | | Release date: | 2009-09-15 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (3.502 Å) | | Cite: | Structural plasticity and catalysis regulation of a thermosensor histidine kinase
Proc.Natl.Acad.Sci.USA, 106, 2009
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4RVE
 | | THE CRYSTAL STRUCTURE OF ECORV ENDONUCLEASE AND OF ITS COMPLEXES WITH COGNATE AND NON-COGNATE DNA SEGMENTS | | Descriptor: | DNA (5'-D(*GP*GP*GP*AP*TP*AP*TP*CP*CP*C)-3'), PROTEIN (ECO RV (E.C.3.1.21.4)) | | Authors: | 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. | | Deposit date: | 1993-02-18 | | Release date: | 1993-04-15 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | The crystal structure of EcoRV endonuclease and of its complexes with cognate and non-cognate DNA fragments.
EMBO J., 12, 1993
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3GIF
 | | Crystal structure of DesKC_H188E in complex with ADP | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, CALCIUM ION, Sensor histidine kinase desK | | Authors: | Trajtenberg, F, Albanesi, D, Alzari, P.M, Buschiazzo, A, de Mendoza, D. | | Deposit date: | 2009-03-05 | | Release date: | 2009-09-15 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Structural plasticity and catalysis regulation of a thermosensor histidine kinase
Proc.Natl.Acad.Sci.USA, 106, 2009
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4AXM
 | | TRIAZINE CATHEPSIN INHIBITOR COMPLEX | | Descriptor: | 4-[(4-chlorobenzyl)(cyclohexyl)amino]-6-morpholin-4-yl-1,3,5-triazine-2-carboxamide, CATHEPSIN L1, GLYCEROL | | Authors: | Ehmke, V, Diederich, F, Banner, D.W, Benz, J. | | Deposit date: | 2012-06-13 | | Release date: | 2013-05-08 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | 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
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3GIE
 | | Crystal structure of DesKC_H188E in complex with AMP-PCP | | Descriptor: | MAGNESIUM ION, PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER, Sensor histidine kinase desK | | Authors: | Trajtenberg, F, Albanesi, D, Alzari, P.M, Buschiazzo, A, de Mendoza, D. | | Deposit date: | 2009-03-05 | | Release date: | 2009-09-15 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Structural plasticity and catalysis regulation of a thermosensor histidine kinase
Proc.Natl.Acad.Sci.USA, 106, 2009
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2VVU
 | | Aminopyrrolidine Factor Xa inhibitor | | Descriptor: | 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, ... | | Authors: | 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. | | Deposit date: | 2008-06-11 | | Release date: | 2009-07-07 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Design of Novel Aminopyrrolidine Factor Xa Inhibitors from a Screening Hit.
Eur.J.Med.Chem., 44, 2009
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4H0L
 | | Cytochrome b6f Complex Crystal Structure from Mastigocladus laminosus with n-Side Inhibitor NQNO | | Descriptor: | (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, ... | | Authors: | Hasan, S.S, Yamashita, E, Baniulis, D, Cramer, W.A. | | Deposit date: | 2012-09-08 | | Release date: | 2013-02-13 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (3.25 Å) | | Cite: | Quinone-dependent proton transfer pathways in the photosynthetic cytochrome b6f complex
Proc.Natl.Acad.Sci.USA, 110, 2013
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4H13
 | | Crystal Structure of the Cytochrome b6f Complex from Mastigocladus laminosus with TDS | | Descriptor: | (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, ... | | Authors: | Hasan, S.S, Yamashita, E, Baniulis, D, Cramer, W.A. | | Deposit date: | 2012-09-10 | | Release date: | 2013-02-13 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (3.07 Å) | | Cite: | Quinone-dependent proton transfer pathways in the photosynthetic cytochrome b6f complex
Proc.Natl.Acad.Sci.USA, 110, 2013
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4H44
 | | 2.70 A Cytochrome b6f Complex Structure From Nostoc PCC 7120 | | Descriptor: | (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, ... | | Authors: | Hasan, S.S, Yamashita, E, Baniulis, D, Cramer, W.A. | | Deposit date: | 2012-09-16 | | Release date: | 2013-02-20 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Quinone-dependent proton transfer pathways in the photosynthetic cytochrome b6f complex
Proc.Natl.Acad.Sci.USA, 110, 2013
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1KLJ
 | | Crystal structure of uninhibited factor VIIa | | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, factor VIIa | | Authors: | Sichler, K, Banner, D, D'Arcy, A, Hopfner, K.P, Huber, R, Bode, W, Kresse, G.B, Kopetzki, E, Brandstetter, H. | | Deposit date: | 2001-12-12 | | Release date: | 2002-10-09 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.44 Å) | | Cite: | Crystal structures of uninhibited factor VIIa link its cofactor and substrate-assisted activation to specific interactions.
J.Mol.Biol., 322, 2002
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2BOK
 | | Factor Xa - cation | | Descriptor: | 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 | | Authors: | Morgenthaler, M, Schaerer, K, Paulini, R, Obst-Sander, U, Banner, D.W, Schlatter, D, Benz, J, Stihle, M, Diederich, F. | | Deposit date: | 2005-04-12 | | Release date: | 2005-06-16 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.64 Å) | | Cite: | 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
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1B5A
 | | RAT FERROCYTOCHROME B5 A CONFORMATION, NMR, 1 STRUCTURE | | Descriptor: | FERROCYTOCHROME B5, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Dangi, B, Sarma, S, Yan, C, Banville, D, Guiles, R.D. | | Deposit date: | 1998-04-06 | | Release date: | 1998-06-17 | | Last modified: | 2024-04-10 | | Method: | SOLUTION NMR | | Cite: | 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
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2CF9
 | | Complex of recombinant human thrombin with an inhibitor | | Descriptor: | 4-[(1R,3AS,4R,8AS,8BR)-1-ISOPROPYL-2-(4-METHOXYBENZYL)-3-OXODECAHYDROPYRROLO[3,4-A]PYRROLIZIN-4-YL]BENZENECARBOXIMIDAMIDE, CALCIUM ION, HIRUDIN IIIA, ... | | Authors: | Schweizer, E, Hoffmann-Roeder, A, Olsen, J.A, Obst-Sander, U, Wagner, B, Kansy, M, Banner, D.W, Diederich, F. | | Deposit date: | 2006-02-17 | | Release date: | 2006-06-14 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Multipolar Interactions in the D Pocket of Thrombin: Large Differences between Tricyclic Imide and Lactam Inhibitors.
Org.Biomol.Chem., 4, 2006
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1B5B
 | | RAT FERROCYTOCHROME B5 B CONFORMATION, NMR, 1 STRUCTURE | | Descriptor: | FERROCYTOCHROME B5, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Dangi, B, Sarma, S, Yan, C, Banville, D, Guiles, R.D. | | Deposit date: | 1998-04-06 | | Release date: | 1998-06-17 | | Last modified: | 2024-04-10 | | Method: | SOLUTION NMR | | Cite: | 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
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1IYL
 | | Crystal Structure of Candida albicans N-myristoyltransferase with Non-peptidic Inhibitor | | Descriptor: | (1-METHYL-1H-IMIDAZOL-2-YL)-(3-METHYL-4-{3-[(PYRIDIN-3-YLMETHYL)-AMINO]-PROPOXY}-BENZOFURAN-2-YL)-METHANONE, Myristoyl-CoA:Protein N-Myristoyltransferase | | Authors: | Sogabe, S, Fukami, T.A, Morikami, K, Shiratori, Y, Aoki, Y, D'Arcy, A, Winkler, F.K, Banner, D.W, Ohtsuka, T. | | Deposit date: | 2002-08-29 | | Release date: | 2002-12-30 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Crystal Structures of Candida albicans N-Myristoyltransferase with Two Distinct Inhibitors
CHEM.BIOL., 9, 2002
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