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1N97
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BU of 1n97 by Molmil
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
1SIW
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BU of 1siw by Molmil
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
2VVU
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BU of 2vvu by Molmil
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
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BU of 2vwl by Molmil
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
2VWO
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BU of 2vwo by Molmil
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
2VWN
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BU of 2vwn by Molmil
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
2VVC
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BU of 2vvc by Molmil
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
2VWM
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BU of 2vwm by Molmil
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
2VVV
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BU of 2vvv by Molmil
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
1Y4Z
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BU of 1y4z by Molmil
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
1Y5L
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BU of 1y5l by Molmil
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
1Y5N
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BU of 1y5n by Molmil
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
1Y5I
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BU of 1y5i by Molmil
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
1DWL
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BU of 1dwl by Molmil
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
3KRR
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BU of 3krr by Molmil
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
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BU of 3lpb by Molmil
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
7R2B
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BU of 7r2b by Molmil
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
7R26
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BU of 7r26 by Molmil
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
7TZ7
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BU of 7tz7 by Molmil
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
4ZOP
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BU of 4zop by Molmil
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
4JPS
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BU of 4jps by Molmil
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:2022-10-12
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
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BU of 4r9s by Molmil
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
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BU of 4r9r by Molmil
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
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BU of 1e08 by Molmil
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
1Q16
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BU of 1q16 by Molmil
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

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