1SIW
| Crystal structure of the apomolybdo-NarGHI | Descriptor: | 1,2-DIACYL-GLYCEROL-3-SN-PHOSPHATE, FE3-S4 CLUSTER, GUANOSINE-5'-DIPHOSPHATE, ... | Authors: | Rothery, R.A, Bertero, M.G, Cammack, R, Palak, M, Blasco, F, Strynadka, N.C, Weiner, J.H. | Deposit date: | 2004-03-01 | Release date: | 2004-06-08 | Last modified: | 2022-12-21 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | The catalytic subunit of Escherichia coli nitrate reductase A contains a novel [4Fe-4S] cluster with a high-spin ground state Biochemistry, 43, 2004
|
|
1N97
| Crystal Structure of CYP175A1 from Thermus thermophillus strain HB27 | Descriptor: | 1,2-ETHANEDIOL, CYP175A1, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Yano, J.K, Blasco, F, Li, H, Schmid, R.D, Henne, A, Poulos, T.L. | Deposit date: | 2002-11-22 | Release date: | 2003-02-25 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Preliminary Characterization and Crystal Structure of a Thermostable Cytochrome P450 from Thermus thermophilus J.Biol.Chem., 278, 2003
|
|
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: | 2023-12-13 | 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
|
|
2VWL
| Aminopyrrolidine Factor Xa inhibitor | Descriptor: | 5-CHLORO-THIOPHENE-2-CARBOXYLIC ACID ((3R,5S)-1-{[2-FLUORO-4-(2-OXO-PYRIDIN-1-YL)-PHENYLCARBAMOYL]-METHYL}-5-HYDROXYMETHYL-PYRROLIDIN-3-YL)-AMIDE, 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: | 2008-06-26 | Release date: | 2009-07-07 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Design of Novel Aminopyrrolidine Factor Xa Inhibitors from a Screening Hit. Eur.J.Med.Chem., 44, 2009
|
|
2VVV
| Aminopyrrolidine-related triazole Factor Xa inhibitor | Descriptor: | 5-chloro-N-[1-(2-{[2-fluoro-4-(2-oxopyridin-1(2H)-yl)phenyl]amino}-2-oxoethyl)-1H-1,2,4-triazol-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: | 2008-06-12 | Release date: | 2009-07-07 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.73 Å) | Cite: | Design of Novel Aminopyrrolidine Factor Xa Inhibitors from a Screening Hit. Eur.J.Med.Chem., 44, 2009
|
|
2VWO
| Aminopyrrolidine Factor Xa inhibitor | Descriptor: | 5-CHLORO-THIOPHENE-2-CARBOXYLIC ACID ((3S,4S)-4-FLUORO- 1-{[2-FLUORO-4-(2-OXO-2H-PYRIDIN-1-YL)-PHENYLCARBAMOYL]-METHYL}-PYRROLIDIN-3-YL)-AMIDE, 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: | 2008-06-26 | Release date: | 2009-07-07 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Design of Novel Aminopyrrolidine Factor Xa Inhibitors from a Screening Hit. Eur.J.Med.Chem., 44, 2009
|
|
2VWM
| Aminopyrrolidine Factor Xa inhibitor | Descriptor: | (4R)-4-{[(5-chlorothiophen-2-yl)carbonyl]amino}-N-(cyclopropylmethyl)-1-(2-{[2-fluoro-4-(2-oxopyridin-1(2H)-yl)phenyl]amino}-2-oxoethyl)-L-prolinamide, ACTIVATED FACTOR XA HEAVY CHAIN, FACTOR X LIGHT CHAIN, ... | 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: | 2008-06-26 | Release date: | 2009-07-07 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | Design of Novel Aminopyrrolidine Factor Xa Inhibitors from a Screening Hit. Eur.J.Med.Chem., 44, 2009
|
|
2VVC
| Aminopyrrolidine Factor Xa inhibitor | Descriptor: | 5-chloro-N-[(3S,4S)-1-(2-{[2-fluoro-4-(2-oxopyridin-1(2H)-yl)phenyl]amino}-2-oxoethyl)-4-methoxypyrrolidin-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: | 2008-06-05 | Release date: | 2009-07-07 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Design of Novel Aminopyrrolidine Factor Xa Inhibitors from a Screening Hit. Eur.J.Med.Chem., 44, 2009
|
|
2VWN
| Aminopyrrolidine Factor Xa inhibitor | Descriptor: | 5-Chloro-thiophene-2-carboxylic acid ((3S,4S)-1-{[2-fluoro-4-(2-oxo-2H-pyridin-1-yl)-phenylcarbamoyl]-methyl}-4-hydroxy-pyrrolidin-3-yl)-amide, 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: | 2008-06-26 | Release date: | 2009-07-07 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.61 Å) | Cite: | Design of Novel Aminopyrrolidine Factor Xa Inhibitors from a Screening Hit. Eur.J.Med.Chem., 44, 2009
|
|
1Y5I
| The crystal structure of the NarGHI mutant NarI-K86A | Descriptor: | (1S)-2-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-1-[(PENTANOYLOXY)METHYL]ETHYL OCTANOATE, 1,2-DIACYL-GLYCEROL-3-SN-PHOSPHATE, FE3-S4 CLUSTER, ... | Authors: | Bertero, M.G, Rothery, R.A, Boroumand, N, Palak, M, Blasco, F, Ginet, N, Weiner, J.H, Strynadka, N.C.J. | Deposit date: | 2004-12-02 | Release date: | 2005-03-08 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structural and Biochemical Characterization of a Quinol Binding Site of Escherichia coli Nitrate Reductase A J.Biol.Chem., 280, 2005
|
|
1Y5L
| The crystal structure of the NarGHI mutant NarI-H66Y | Descriptor: | 1,2-DIACYL-GLYCEROL-3-SN-PHOSPHATE, FE3-S4 CLUSTER, IRON/SULFUR CLUSTER, ... | Authors: | Bertero, M.G, Rothery, R.A, Boroumand, N, Palak, M, Blasco, F, Ginet, N, Weiner, J.H, Strynadka, N.C.J. | Deposit date: | 2004-12-02 | Release date: | 2005-03-08 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structural and Biochemical Characterization of a Quinol Binding Site of Escherichia coli Nitrate Reductase A J.Biol.Chem., 280, 2005
|
|
1Y4Z
| The crystal structure of Nitrate Reductase A, NarGHI, in complex with the Q-site inhibitor pentachlorophenol | Descriptor: | (1S)-2-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-1-[(PENTANOYLOXY)METHYL]ETHYL OCTANOATE, FE3-S4 CLUSTER, IRON/SULFUR CLUSTER, ... | Authors: | Bertero, M.G, Rothery, R.A, Boroumand, N, Palak, M, Blasco, F, Ginet, N, Weiner, J.H, Strynadka, N.C.J. | Deposit date: | 2004-12-01 | Release date: | 2005-03-08 | Last modified: | 2021-11-10 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structural and Biochemical Characterization of a Quinol Binding Site of Escherichia coli Nitrate Reductase A J.Biol.Chem., 280, 2005
|
|
1Y5N
| The crystal structure of the NarGHI mutant NarI-K86A in complex with pentachlorophenol | Descriptor: | (1S)-2-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-1-[(PENTANOYLOXY)METHYL]ETHYL OCTANOATE, 1,2-DIACYL-GLYCEROL-3-SN-PHOSPHATE, FE3-S4 CLUSTER, ... | Authors: | Bertero, M.G, Rothery, R.A, Boroumand, N, Palak, M, Blasco, F, Ginet, N, Weiner, J.H, Strynadka, N.C.J. | Deposit date: | 2004-12-02 | Release date: | 2005-03-08 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structural and Biochemical Characterization of a Quinol Binding Site of Escherichia coli Nitrate Reductase A J.Biol.Chem., 280, 2005
|
|
7TZ7
| PI3K alpha in complex with an inhibitor | Descriptor: | (4S,5R)-3-[2'-amino-2-(morpholin-4-yl)-4'-(trifluoromethyl)[4,5'-bipyrimidin]-6-yl]-4-(hydroxymethyl)-5-methyl-1,3-oxazolidin-2-one, Isoform 3 of Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | Authors: | Knapp, M.S, Tang, J. | Deposit date: | 2022-02-15 | Release date: | 2022-05-18 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.41 Å) | Cite: | Identification of NVP-CLR457 as an Orally Bioavailable Non-CNS-Penetrant pan-Class IA Phosphoinositol-3-Kinase Inhibitor. J.Med.Chem., 65, 2022
|
|
3KRR
| Crystal Structure of JAK2 complexed with a potent quinoxaline ATP site inhibitor | Descriptor: | 8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-2-(1-piperidin-4-yl-1H-pyrazol-4-yl)quinoxaline, Tyrosine-protein kinase JAK2 | Authors: | Tavares, G.A, Gerspacher, M, Kroemer, M, Scheufler, C. | Deposit date: | 2009-11-19 | Release date: | 2010-07-21 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Potent and Selective Inhibition of Polycythemia by the Quinoxaline JAK2 Inhibitor NVP-BSK805 Mol.Cancer Ther., 9, 2010
|
|
3LPB
| Crystal structure of Jak2 complexed with a potent 2,8-diaryl-quinoxaline inhibitor | Descriptor: | N-methyl-4-[3-(3,4,5-trimethoxyphenyl)quinoxalin-5-yl]benzenesulfonamide, Tyrosine-protein kinase JAK2 | Authors: | Tavares, G.A, Pissot-Soldermann, C, Gerspacher, M, Furet, P, Kroemer, M. | Deposit date: | 2010-02-05 | Release date: | 2010-04-28 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Discovery and SAR of potent, orally available 2,8-diaryl-quinoxalines as a new class of JAK2 inhibitors Bioorg.Med.Chem.Lett., 20, 2010
|
|
1DWL
| The Ferredoxin-Cytochrome complex using heteronuclear NMR and docking simulation | Descriptor: | CYTOCHROME C553, FERREDOXIN I, HEME C, ... | Authors: | Morelli, X, Guerlesquin, F, Czjzek, M, Palma, P.N. | Deposit date: | 1999-12-08 | Release date: | 1999-12-10 | Last modified: | 2011-07-13 | Method: | SOLUTION NMR, THEORETICAL MODEL | Cite: | Heteronuclear NMR and Soft Docking: An Experimental Approach for a Structural Model of the Cytochrome C553-Ferredoxin Complex Biochemistry, 39, 2000
|
|
7R26
| PI3K delta in complex with SD5 | Descriptor: | 5-[2,6-di(morpholin-4-yl)pyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | Authors: | Gutmann, S, Rummel, G, Shrestha, B. | Deposit date: | 2022-02-04 | Release date: | 2022-05-18 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Identification of NVP-CLR457 as an Orally Bioavailable Non-CNS-Penetrant pan-Class IA Phosphoinositol-3-Kinase Inhibitor. J.Med.Chem., 65, 2022
|
|
7R2B
| PI3Kdelta in complex with an inhibitor | Descriptor: | (4~{S})-3-[6-[2-azanyl-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-yl-pyrimidin-4-yl]-4-methyl-1,3-oxazolidin-2-one, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | Authors: | Gutmann, S, Rummel, G, Shrestha, B. | Deposit date: | 2022-02-04 | Release date: | 2022-05-18 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Identification of NVP-CLR457 as an Orally Bioavailable Non-CNS-Penetrant pan-Class IA Phosphoinositol-3-Kinase Inhibitor. J.Med.Chem., 65, 2022
|
|
4ZOP
| Co-crystal Structure of Lipid Kinase PI3K alpha with a selective phosphatidylinositol-3 kinase alpha inhibitor | Descriptor: | (2S,3R)-N~1~-(8-tert-butyl-4,5-dihydro[1,3]thiazolo[4,5-h]quinazolin-2-yl)-3-methylpyrrolidine-1,2-dicarboxamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | Authors: | Knapp, M.S, Elling, R.A. | Deposit date: | 2015-05-06 | Release date: | 2016-05-18 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.62 Å) | Cite: | Co-crystal Structure of the Lipid Kinase PI3K alpha with a selective phosphatidylinositol-3 kinase alpha inhibitorCo-crystal Structure of the Lipid Kinase PI3K alpha with a selective phosphatidylinositol-3 kinase alpha inhibitor To Be Published
|
|
1Q16
| Crystal structure of Nitrate Reductase A, NarGHI, from Escherichia coli | Descriptor: | (1S)-2-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-1-[(PENTANOYLOXY)METHYL]ETHYL OCTANOATE, 1,2-DIACYL-GLYCEROL-3-SN-PHOSPHATE, FE3-S4 CLUSTER, ... | Authors: | Bertero, M.G, Strynadka, N.C.J. | Deposit date: | 2003-07-18 | Release date: | 2003-10-07 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Insights into the respiratory electron transfer pathway from the structure of nitrate reductase A Nat.Struct.Biol., 10, 2003
|
|
4JPS
| Co-crystal Structures of the Lipid Kinase PI3K alpha with Pan and Isoform Selective Inhibitors | Descriptor: | (2S)-N~1~-{4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-4-yl]-1,3-thiazol-2-yl}pyrrolidine-1,2-dicarboxamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform, ... | Authors: | Knapp, M.S, Elling, R.A. | Deposit date: | 2013-03-19 | Release date: | 2014-04-02 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Discovery of NVP-BYL719 a potent and selective phosphatidylinositol-3 kinase alpha inhibitor selected for clinical evaluation. Bioorg.Med.Chem.Lett., 23, 2013
|
|
4R9S
| Mycobacterium tuberculosis InhA bound to NITD-916 | Descriptor: | 6-[(4,4-dimethylcyclohexyl)methyl]-4-hydroxy-3-phenylpyridin-2(1H)-one, Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE | Authors: | Noble, C.G. | Deposit date: | 2014-09-07 | Release date: | 2015-01-21 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Direct inhibitors of InhA are active against Mycobacterium tuberculosis Sci Transl Med, 7, 2015
|
|
4R9R
| Mycobacterium tuberculosis InhA bound to NITD-564 | Descriptor: | 6-(cyclohexylmethyl)-4-hydroxy-3-phenylpyridin-2(1H)-one, Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE | Authors: | Noble, C.G. | Deposit date: | 2014-09-07 | Release date: | 2015-01-21 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Direct inhibitors of InhA are active against Mycobacterium tuberculosis Sci Transl Med, 7, 2015
|
|
1E08
| Structural model of the [Fe]-Hydrogenase/cytochrome c553 complex combining NMR and soft-docking | Descriptor: | 1,3-PROPANEDITHIOL, CARBON MONOXIDE, CYANIDE ION, ... | Authors: | Morelli, X, Czjzek, M, Hatchikian, C.E, Bornet, O, Fontecilla-Camps, J.C, Palma, N.P, Moura, J.J.G, Guerlesquin, F. | Deposit date: | 2000-03-13 | Release date: | 2000-08-25 | Last modified: | 2019-11-27 | Method: | SOLUTION NMR, THEORETICAL MODEL | Cite: | Structural Model of the Fe-Hydrogenase/Cytochrome C553 Complex Combining Transverse Relaxation-Optimized Spectroscopy Experiments and Soft Docking Calculations. J.Biol.Chem., 275, 2000
|
|