Author results

1SIW
  • Download 1siw
  • View 1siw
Molmil generated image of 1siw
CRYSTAL STRUCTURE OF THE APOMOLYBDO-NARGHI
Descriptor:Respiratory nitrate reductase 1 alpha chain, Respiratory nitrate reductase 1 beta chain, Respiratory nitrate reductase 1 gamma chain, ...
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:2011-07-13
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
2VVC
  • Download 2vvc
  • View 2vvc
Molmil generated image of 2vvc
AMINOPYRROLIDINE FACTOR XA INHIBITOR
Descriptor:ACTIVATED FACTOR XA HEAVY CHAIN, FACTOR X LIGHT CHAIN, 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, ...
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:2017-06-28
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
2VVU
  • Download 2vvu
  • View 2vvu
Molmil generated image of 2vvu
AMINOPYRROLIDINE FACTOR XA INHIBITOR
Descriptor:ACTIVATED FACTOR XA HEAVY CHAIN, FACTOR X LIGHT CHAIN, 5-chloro-N-[(3R)-1-(2-{[2-fluoro-4-(2-oxopyridin-1(2H)-yl)phenyl]amino}-2-oxoethyl)pyrrolidin-3-yl]thiophene-2-carboxamide, ...
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:2011-07-13
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
2VVV
  • Download 2vvv
  • View 2vvv
Molmil generated image of 2vvv
AMINOPYRROLIDINE-RELATED TRIAZOLE FACTOR XA INHIBITOR
Descriptor:ACTIVATED FACTOR XA HEAVY CHAIN, FACTOR X LIGHT CHAIN, 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, ...
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:2017-06-28
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
2VWL
  • Download 2vwl
  • View 2vwl
Molmil generated image of 2vwl
AMINOPYRROLIDINE FACTOR XA INHIBITOR
Descriptor:ACTIVATED FACTOR XA HEAVY CHAIN, FACTOR X LIGHT CHAIN, 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, ...
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:2011-07-13
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
2VWM
  • Download 2vwm
  • View 2vwm
Molmil generated image of 2vwm
AMINOPYRROLIDINE FACTOR XA INHIBITOR
Descriptor:ACTIVATED FACTOR XA HEAVY CHAIN, FACTOR X LIGHT CHAIN, (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, ...
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:2017-06-28
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
2VWN
  • Download 2vwn
  • View 2vwn
Molmil generated image of 2vwn
AMINOPYRROLIDINE FACTOR XA INHIBITOR
Descriptor:ACTIVATED FACTOR XA HEAVY CHAIN, FACTOR X LIGHT CHAIN, 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, ...
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:2011-07-13
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
2VWO
  • Download 2vwo
  • View 2vwo
Molmil generated image of 2vwo
AMINOPYRROLIDINE FACTOR XA INHIBITOR
Descriptor:ACTIVATED FACTOR XA HEAVY CHAIN, FACTOR X LIGHT CHAIN, 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, ...
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:2011-07-13
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
1N97
  • Download 1n97
  • View 1n97
Molmil generated image of 1n97
CRYSTAL STRUCTURE OF CYP175A1 FROM THERMUS THERMOPHILLUS STRAIN HB27
Descriptor:CYP175A1, S,R MESO-TARTARIC ACID, 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:2017-02-01
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
1Y4Z
  • Download 1y4z
  • View 1y4z
Molmil generated image of 1y4z
THE CRYSTAL STRUCTURE OF NITRATE REDUCTASE A, NARGHI, IN COMPLEX WITH THE Q-SITE INHIBITOR PENTACHLOROPHENOL
Descriptor:Respiratory nitrate reductase 1 alpha chain, Respiratory nitrate reductase 1 beta chain, Respiratory nitrate reductase 1 gamma chain, ...
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:2011-07-13
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
1Y5I
  • Download 1y5i
  • View 1y5i
Molmil generated image of 1y5i
THE CRYSTAL STRUCTURE OF THE NARGHI MUTANT NARI-K86A
Descriptor:Respiratory nitrate reductase 1 alpha chain, Respiratory nitrate reductase 1 beta chain, Respiratory nitrate reductase 1 gamma chain, ...
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:2019-09-18
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
  • Download 1y5l
  • View 1y5l
Molmil generated image of 1y5l
THE CRYSTAL STRUCTURE OF THE NARGHI MUTANT NARI-H66Y
Descriptor:Respiratory nitrate reductase 1 alpha chain, Respiratory nitrate reductase 1 beta chain, Respiratory nitrate reductase 1 gamma chain, ...
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:2019-09-18
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
  • Download 1y5n
  • View 1y5n
Molmil generated image of 1y5n
THE CRYSTAL STRUCTURE OF THE NARGHI MUTANT NARI-K86A IN COMPLEX WITH PENTACHLOROPHENOL
Descriptor:Respiratory nitrate reductase 1 alpha chain, Respiratory nitrate reductase 1 beta chain, Respiratory nitrate reductase 1 gamma chain, ...
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:2019-09-18
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
1DWL
  • Download 1dwl
  • View 1dwl
Molmil generated image of 1dwl
THE FERREDOXIN-CYTOCHROME COMPLEX USING HETERONUCLEAR NMR AND DOCKING SIMULATION
Descriptor:FERREDOXIN I, CYTOCHROME C553, IRON/SULFUR CLUSTER, ...
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
  • Download 3krr
  • View 3krr
Molmil generated image of 3krr
CRYSTAL STRUCTURE OF JAK2 COMPLEXED WITH A POTENT QUINOXALINE ATP SITE INHIBITOR
Descriptor:Tyrosine-protein kinase JAK2, 8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-2-(1-piperidin-4-yl-1H-pyrazol-4-yl)quinoxaline
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
  • Download 3lpb
  • View 3lpb
Molmil generated image of 3lpb
CRYSTAL STRUCTURE OF JAK2 COMPLEXED WITH A POTENT 2,8-DIARYL-QUINOXALINE INHIBITOR
Descriptor:Tyrosine-protein kinase JAK2, N-methyl-4-[3-(3,4,5-trimethoxyphenyl)quinoxalin-5-yl]benzenesulfonamide
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:2011-07-13
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
1Q16
  • Download 1q16
  • View 1q16
Molmil generated image of 1q16
CRYSTAL STRUCTURE OF NITRATE REDUCTASE A, NARGHI, FROM ESCHERICHIA COLI
Descriptor:Respiratory nitrate reductase 1 alpha chain, Respiratory nitrate reductase 1 beta chain, Respiratory nitrate reductase 1 gamma chain, ...
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
  • Download 4jps
  • View 4jps
Molmil generated image of 4jps
CO-CRYSTAL STRUCTURES OF THE LIPID KINASE PI3K ALPHA WITH PAN AND ISOFORM SELECTIVE INHIBITORS
Descriptor:Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform, Phosphatidylinositol 3-kinase regulatory subunit alpha, THIOCYANATE ION, ...
Authors:Knapp, M.S., Elling, R.A.
Deposit date:2013-03-19
Release date:2014-04-02
Last modified:2017-11-15
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
4R9R
  • Download 4r9r
  • View 4r9r
Molmil generated image of 4r9r
MYCOBACTERIUM TUBERCULOSIS INHA BOUND TO NITD-564
Descriptor:Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE, 6-(cyclohexylmethyl)-4-hydroxy-3-phenylpyridin-2(1H)-one
Authors:Noble, C.G.
Deposit date:2014-09-07
Release date:2015-01-21
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Direct inhibitors of InhA are active against Mycobacterium tuberculosis
Sci Transl Med, 7, 2015
4R9S
  • Download 4r9s
  • View 4r9s
Molmil generated image of 4r9s
MYCOBACTERIUM TUBERCULOSIS INHA BOUND TO NITD-916
Descriptor:Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE, 6-[(4,4-dimethylcyclohexyl)methyl]-4-hydroxy-3-phenylpyridin-2(1H)-one
Authors:Noble, C.G.
Deposit date:2014-09-07
Release date:2015-01-21
Method:X-RAY DIFFRACTION (3.2 Å)
Cite:Direct inhibitors of InhA are active against Mycobacterium tuberculosis
Sci Transl Med, 7, 2015
4ZOP
  • Download 4zop
  • View 4zop
Molmil generated image of 4zop
CO-CRYSTAL STRUCTURE OF LIPID KINASE PI3K ALPHA WITH A SELECTIVE PHOSPHATIDYLINOSITOL-3 KINASE ALPHA INHIBITOR
Descriptor:Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform, Phosphatidylinositol 3-kinase regulatory subunit alpha, (2S,3R)-N~1~-(8-tert-butyl-4,5-dihydro[1,3]thiazolo[4,5-h]quinazolin-2-yl)-3-methylpyrrolidine-1,2-dicarboxamide
Authors:Knapp, M.S., Elling, R.A.
Deposit date:2015-05-06
Release date:2016-05-18
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
1E08
  • Download 1e08
  • View 1e08
Molmil generated image of 1e08
STRUCTURAL MODEL OF THE [FE]-HYDROGENASE/CYTOCHROME C553 COMPLEX COMBINING NMR AND SOFT-DOCKING
Descriptor:[FE]-HYDROGENASE (LARGE SUBUNIT), [FE]-HYDROGENASE (SMALL SUBUNIT), CYTOCHROME C553, ...
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:2019-09-25
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