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6CHN
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PHOSPHOPANTETHEINE ADENYLYLTRANSFERASE (COAD) IN COMPLEX WITH METHYL (R)-4-(3-(2-CYANO-1-((5-METHYL-7-OXO-4,7-DIHYDRO-[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-2-YL)AMINO)ETHYL)PHENOXY)PIPERIDINE-1-CARBOXYLATE
Descriptor:Phosphopantetheine adenylyltransferase, methyl 4-(3-{(1R)-2-cyano-1-[(5-methyl-7-oxo-6,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]ethyl}phenoxy)piperidine-1-carboxylate, SULFATE ION, ...
Authors:Mamo, M., Appleton, B.A.
Deposit date:2018-02-22
Release date:2018-04-04
Last modified:2018-05-09
Method:X-RAY DIFFRACTION (2.03 Å)
Cite:Discovery and Optimization of Phosphopantetheine Adenylyltransferase Inhibitors with Gram-Negative Antibacterial Activity.
J. Med. Chem., 61, 2018
6CHO
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PHOSPHOPANTETHEINE ADENYLYLTRANSFERASE (COAD) IN COMPLEX WITH (R)-2-((1-(3-(4-METHOXYPHENOXY)PHENYL)ETHYL)AMINO)-5-METHYL-[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7(4H)-ONE
Descriptor:Phosphopantetheine adenylyltransferase, 2-({(1R)-1-[3-(4-methoxyphenoxy)phenyl]ethyl}amino)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7(6H)-one, SULFATE ION, ...
Authors:Mamo, M., Appleton, B.A.
Deposit date:2018-02-22
Release date:2018-04-04
Last modified:2018-05-09
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Discovery and Optimization of Phosphopantetheine Adenylyltransferase Inhibitors with Gram-Negative Antibacterial Activity.
J. Med. Chem., 61, 2018
6CHP
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PHOSPHOPANTETHEINE ADENYLYLTRANSFERASE (COAD) IN COMPLEX WITH METHYL (R)-4-(3-(2-CYANO-1-((5-METHYL-1H-IMIDAZO[4,5-B]PYRIDIN-2-YL)AMINO)ETHYL)BENZYL)PIPERIDINE-1-CARBOXYLATE
Descriptor:Phosphopantetheine adenylyltransferase, methyl 4-[(3-{(1R)-2-cyano-1-[(5-methyl-3H-imidazo[4,5-b]pyridin-2-yl)amino]ethyl}phenyl)methyl]piperidine-1-carboxylate, SULFATE ION, ...
Authors:Mamo, M., Appleton, B.A.
Deposit date:2018-02-22
Release date:2018-04-04
Last modified:2018-05-09
Method:X-RAY DIFFRACTION (1.94 Å)
Cite:Discovery and Optimization of Phosphopantetheine Adenylyltransferase Inhibitors with Gram-Negative Antibacterial Activity.
J. Med. Chem., 61, 2018
6CHQ
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PHOSPHOPANTETHEINE ADENYLYLTRANSFERASE (COAD) IN COMPLEX WITH 2-BENZYL-N-(3-CHLORO-4-METHYLPHENYL)-5-METHYL-[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-AMINE
Descriptor:Phosphopantetheine adenylyltransferase, 2-benzyl-7-[(3-chloro-4-methylphenyl)amino]-5-methyl-3H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium, SULFATE ION, ...
Authors:Mamo, M., Appleton, B.A.
Deposit date:2018-02-22
Release date:2018-04-04
Last modified:2018-05-09
Method:X-RAY DIFFRACTION (1.79 Å)
Cite:Discovery and Optimization of Phosphopantetheine Adenylyltransferase Inhibitors with Gram-Negative Antibacterial Activity.
J. Med. Chem., 61, 2018
6CKW
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PHOSPHOPANTETHEINE ADENYLYLTRANSFERASE (COAD) IN COMPLEX WITH (R)-3-((7-(((S)-2-AMINO-2-(2-METHOXYPHENYL)ETHYL)AMINO)-5-METHYL-[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-2-YL)AMINO)-3-(3-CHLOROPHENYL)PROPANENITRILE
Descriptor:Phosphopantetheine adenylyltransferase, (3R)-3-[(7-{[(2S)-2-amino-2-(2-methoxyphenyl)ethyl]amino}-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]-3-(3-chlorophenyl)propanenitrile, SULFATE ION, ...
Authors:Mamo, M., Appleton, B.A.
Deposit date:2018-03-01
Release date:2018-04-04
Last modified:2018-05-09
Method:X-RAY DIFFRACTION (2.06 Å)
Cite:Discovery and Optimization of Phosphopantetheine Adenylyltransferase Inhibitors with Gram-Negative Antibacterial Activity.
J. Med. Chem., 61, 2018
6MUL
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MURINE PI3K DELTA KINSAE DOMAIN - CPD 1
Descriptor:Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform, 1-{1-[8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-9H-purin-6-yl]piperidin-4-yl}-1,3-dihydro-2H-imidazo[4,5-b]pyridin-2-one
Authors:Fischmann, T.O.
Deposit date:2018-10-23
Release date:2019-05-01
Last modified:2019-05-22
Method:X-RAY DIFFRACTION (3.09 Å)
Cite:Structure Overhaul Affords a Potent Purine PI3K delta Inhibitor with Improved Tolerability.
J.Med.Chem., 62, 2019
6MUM
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MURINE PI3K DELTA KINSAE DOMAIN - CPD 3
Descriptor:Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform, [(3S)-3-{[8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-9H-purin-6-yl]oxy}pyrrolidin-1-yl](oxan-4-yl)methanone
Authors:Fischmann, T.O.
Deposit date:2018-10-23
Release date:2019-05-01
Last modified:2019-05-22
Method:X-RAY DIFFRACTION (3.06 Å)
Cite:Structure Overhaul Affords a Potent Purine PI3K delta Inhibitor with Improved Tolerability.
J.Med.Chem., 62, 2019
6NCJ
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STRUCTURE OF HIV-1 INTEGRASE WITH POTENT 5,6,7,8-TETRAHYDRO-1,6-NAPHTHYRIDINE DERIVATIVES ALLOSTERIC SITE INHIBITORS
Descriptor:Integrase, 1,2-ETHANEDIOL, (2~{S})-2-[4-(8-fluoranyl-5-methyl-3,4-dihydro-2~{H}-chromen-6-yl)-2-methyl-6-[[(1~{S},2~{R})-2-phenylcyclopropyl]methyl]-7,8-dihydro-5~{H}-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid, ...
Authors:Nolte, R.T.
Deposit date:2018-12-11
Release date:2019-01-16
Last modified:2019-05-01
Method:X-RAY DIFFRACTION (2 Å)
Cite:5,6,7,8-Tetrahydro-1,6-naphthyridine Derivatives as Potent HIV-1-Integrase-Allosteric-Site Inhibitors.
J. Med. Chem., 62, 2019
1D0N
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THE CRYSTAL STRUCTURE OF CALCIUM-FREE EQUINE PLASMA GELSOLIN.
Descriptor:HORSE PLASMA GELSOLIN
Authors:Burtnick, L.D., Robinson, R., Li, C.
Deposit date:1999-09-13
Release date:1999-09-15
Last modified:2019-08-14
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:The crystal structure of plasma gelsolin: implications for actin severing, capping, and nucleation.
Cell(Cambridge,Mass.), 90, 1997
1H9U
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THE STRUCTURE OF THE HUMAN RETINOID-X-RECEPTOR BETA LIGAND BINDING DOMAIN IN COMPLEX WITH THE SPECIFIC SYNTHETIC AGONIST LG100268
Descriptor:RETINOID X RECEPTOR, BETA, 6-[1-(3,5,5,8,8-PENTAMETHYL-5,6,7,8-TETRAHYDRONAPHTHALEN-2-YL)CYCLOPROPYL]PYRIDINE-3-CARBOXYLIC ACID, ...
Authors:Schwabe, J.W.R., Love, J.D., Gooch, J.T.
Deposit date:2001-03-21
Release date:2002-04-03
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:The Structural Basis for the Specificity of Retinoid-X Receptor-Selective Agonists: New Insights Into the Role of Helix H12
J.Biol.Chem., 277, 2002
1JSZ
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CRYSTAL STRUCTURE ANALYSIS OF N7,9-DIMETHYLGUANINE-VP39 COMPLEX
Descriptor:VP39, S-ADENOSYL-L-HOMOCYSTEINE, 7,9-DIMETHYLGUANINE
Authors:Hu, G., Oguro, A., Gershon, P.D., Quiocho, F.A.
Deposit date:2001-08-19
Release date:2002-07-10
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.93 Å)
Cite:The "cap-binding slot" of an mRNA cap-binding protein: quantitative effects of aromatic side chain choice in the double-stacking sandwich with cap.
Biochemistry, 41, 2002
1JTE
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CRYSTAL STRUCTURE ANALYSIS OF VP39 F180W MUTANT
Descriptor:VP39, S-ADENOSYL-L-HOMOCYSTEINE
Authors:Hu, G., Oguro, A., Gershon, P.D., Quiocho, F.A.
Deposit date:2001-08-20
Release date:2002-07-10
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:The "cap-binding slot" of an mRNA cap-binding protein: quantitative effects of aromatic side chain choice in the double-stacking sandwich with cap.
Biochemistry, 41, 2002
1JTF
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CRYSTAL STRUCTURE ANALYSIS OF VP39-F180W MUTANT AND M7GPPPG COMPLEX
Descriptor:VP39, S-ADENOSYL-L-HOMOCYSTEINE, 7N-METHYL-8-HYDROGUANOSINE-5'-DIPHOSPHATE
Authors:Hu, G., Oguro, A., Gershon, P.D., Quiocho, F.A.
Deposit date:2001-08-20
Release date:2002-07-10
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:The "cap-binding slot" of an mRNA cap-binding protein: quantitative effects of aromatic side chain choice in the double-stacking sandwich with cap.
Biochemistry, 41, 2002
1KHX
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CRYSTAL STRUCTURE OF A PHOSPHORYLATED SMAD2
Descriptor:Smad2
Authors:Wu, J.-W., Hu, M., Chai, J., Seoane, J., Huse, M., Kyin, S., Muir, T.W., Fairman, R., Massague, J., Shi, Y.
Deposit date:2001-12-01
Release date:2002-02-06
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Crystal structure of a phosphorylated Smad2. Recognition of phosphoserine by the MH2 domain and insights on Smad function in TGF-beta signaling.
Mol.Cell, 8, 2001
2G1Q
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CRYSTAL STRUCTURE OF KSP IN COMPLEX WITH INHIBITOR 9H
Descriptor:Kinesin-like protein KIF11, MAGNESIUM ION, ADENOSINE-5'-DIPHOSPHATE, ...
Authors:Yan, Y.
Deposit date:2006-02-14
Release date:2006-10-03
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.51 Å)
Cite:Kinesin spindle protein (KSP) inhibitors. Part 4: Structure-based design of 5-alkylamino-3,5-diaryl-4,5-dihydropyrazoles as potent, water-soluble inhibitors of the mitotic kinesin KSP.
Bioorg.Med.Chem.Lett., 16, 2006
2H95
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STRUCTURE OF THE AMANTADINE-BLOCKED INFLUENZA A M2 PROTON CHANNEL TRANS-MEMBRANE DOMAIN BY SOLID-STATE NMR SPECTROSCOPY
Descriptor:Matrix protein 2
Authors:Hu, J., Asbury, T., Cross, T.A.
Deposit date:2006-06-08
Release date:2007-04-24
Last modified:2011-07-13
Method:SOLID-STATE NMR
Cite:Backbone structure of the amantadine-blocked trans-membrane domain m2 proton channel from influenza a virus.
Biophys.J., 92, 2007
2JUL
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NMR STRUCTURE OF DREAM
Descriptor:Calsenilin, CALCIUM ION
Authors:Ames, J.
Deposit date:2007-08-30
Release date:2008-04-22
Last modified:2011-07-13
Method:SOLUTION NMR
Cite:NMR structure of DREAM: Implications for Ca(2+)-dependent DNA binding and protein dimerization.
Biochemistry, 47, 2008
2PM1
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DERIVATIVE OF HUMAN ALPHA-DEFENSIN 1 (HNP1)
Descriptor:Neutrophil defensin 1 (HNP-1) (HP-1) (HP1) (Defensin, alpha 1)
Authors:Lubkowski, J., Pazgier, M., Lu, W.
Deposit date:2007-04-20
Release date:2007-05-29
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Derivative of human alpha-defensin 1 (HNP1)
To be Published
2PM5
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HUMAN ALPHA-DEFENSIN 1 DERIVATIVE (HNP1)
Descriptor:Neutrophil defensin 1 (HNP-1) (HP-1) (HP1) (Defensin, alpha 1), PHOSPHATE ION
Authors:Lubkowski, J., Pazgier, M., Lu, W.
Deposit date:2007-04-20
Release date:2007-05-29
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Human alpha-defensin 1 derivative (HNP1)
To be Published
3CQU
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CRYSTAL STRUCTURE OF AKT-1 COMPLEXED WITH SUBSTRATE PEPTIDE AND INHIBITOR
Descriptor:RAC-alpha serine/threonine-protein kinase, Glycogen synthase kinase-3 beta, N-[2-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
Authors:Pandit, J.
Deposit date:2008-04-03
Release date:2008-05-27
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Synthesis and structure based optimization of novel Akt inhibitors
Bioorg.Med.Chem.Lett., 18, 2008
3CQW
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CRYSTAL STRUCTURE OF AKT-1 COMPLEXED WITH SUBSTRATE PEPTIDE AND INHIBITOR
Descriptor:RAC-alpha serine/threonine-protein kinase, Glycogen synthase kinase-3 beta, MANGANESE (II) ION, ...
Authors:Pandit, J.
Deposit date:2008-04-03
Release date:2008-05-27
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:Synthesis and structure based optimization of novel Akt inhibitors
Bioorg.Med.Chem.Lett., 18, 2008
3EYW
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CRYSTAL STRUCTURE OF THE C-TERMINAL DOMAIN OF E. COLI KEFC IN COMPLEX WITH KEFF
Descriptor:C-terminal domain of Glutathione-regulated potassium-efflux system protein kefC fused to full length Glutathione-regulated potassium-efflux system ancillary protein kefF, FLAVIN MONONUCLEOTIDE, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ...
Authors:Roosild, T.P.
Deposit date:2008-10-22
Release date:2009-06-30
Last modified:2017-08-02
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:KTN (RCK) Domains Regulate K(+) Channels and Transporters by Controlling the Dimer-Hinge Conformation.
Structure, 17, 2009
3HPT
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CRYSTAL STRUCTURE OF HUMAN FXA IN COMPLEX WITH (S)-2-CYANO-1-(2-METHYLBENZOFURAN-5-YL)-3-(2-OXO-1-(2-OXO-2-(PYRROLIDIN-1-YL)ETHYL)AZEPAN-3-YL)GUANIDINE
Descriptor:Coagulation factor X, GLYCEROL, 1-cyano-2-(2-methyl-1-benzofuran-5-yl)-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine, ...
Authors:Klei, H.E., Ghosh, K., Rushith, A., Kish, K.
Deposit date:2009-06-04
Release date:2009-11-17
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (2.19 Å)
Cite:Cyanoguanidine-based lactam derivatives as a novel class of orally bioavailable factor Xa inhibitors.
Bioorg.Med.Chem.Lett., 19, 2009
3KC6
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CRYSTAL STRUCTURE OF THE LARGE C-TERMINAL DOMAIN OF POLYMERASE BASIC PROTEIN 2 FROM INFLUENZA VIRUS A/VIET NAM/1203/2004 (H5N1)
Descriptor:Polymerase PB2, 1,2-ETHANEDIOL
Authors:Seattle Structural Genomics Center for Infectious Disease (SSGCID)
Deposit date:2009-10-20
Release date:2010-03-09
Last modified:2012-05-23
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Biological and structural characterization of a host-adapting amino acid in influenza virus.
Plos Pathog., 6, 2010
3KHW
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CRYSTAL STRUCTURE OF THE LARGE C-TERMINAL DOMAIN OF POLYMERASE BASIC PROTEIN 2 FROM INFLUENZA VIRUS A/MEXICO/INDRE4487/2009(H1N1)
Descriptor:Polymerase PB2, GLYCEROL
Authors:Seattle Structural Genomics Center for Infectious Disease (SSGCID)
Deposit date:2009-10-31
Release date:2010-03-09
Last modified:2012-05-23
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Biological and structural characterization of a host-adapting amino acid in influenza virus.
Plos Pathog., 6, 2010