Author results

4HVA
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MECHANISTIC AND STRUCTURAL UNDERSTANDING OF UNCOMPETITIVE INHIBITORS OF CASPASE-6
Descriptor:Caspase-6, VEID Inhibitor, N-[(2R)-1-(3-cyanophenyl)-3-hydroxypropan-2-yl]-5-(3,4-dimethoxyphenyl)furan-3-carboxamide
Authors:Murray, J.M., Steffek, M.
Deposit date:2012-11-05
Release date:2013-03-20
Method:X-RAY DIFFRACTION (2.074 Å)
Cite:Mechanistic and structural understanding of uncompetitive inhibitors of caspase-6.
Plos One, 7, 2012
4LCZ
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CRYSTAL STRUCTURE OF A MULTILAYER-PACKED MAJOR LIGHT-HARVESTING COMPLEX
Descriptor:Major chlorophyll a/b binding protein LHCb1.3, (3R,3'R,6S)-4,5-DIDEHYDRO-5,6-DIHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL, (1R,3R)-6-{(3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1S,4R,6R)-4-HYDROXY-2,2,6-TRIMETHYL-7-OXABICYCLO[4.1.0]HEPT-1-YL]-3,7,12,16-TETRAMETHYLOCTADECA-1,3,5,7,9,11,13,15,17-NONAENYLIDENE}-1,5,5-TRIMETHYLCYCLOHEXANE-1,3-DIOL, ...
Authors:Wan, T., Li, M., Chang, W.R.
Deposit date:2013-06-24
Release date:2014-05-07
Last modified:2019-05-01
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Crystal Structure of a Multilayer Packed Major Light-Harvesting Complex: Implications for Grana Stacking in Higher Plants
Mol Plant, 2014
4N5D
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TAILORING SMALL MOLECULES FOR AN ALLOSTERIC SITE ON PROCASPASE-6: CPD1
Descriptor:Caspase-6, 6-amino-2,8-dimethylpyrido[2,3-d]pyrimidin-7(8H)-one, PHOSPHATE ION, ...
Authors:Murray, J.M., Steffek, M.
Deposit date:2013-10-09
Release date:2013-12-18
Last modified:2014-01-22
Method:X-RAY DIFFRACTION (2.06 Å)
Cite:Tailoring small molecules for an allosteric site on procaspase-6.
Chemmedchem, 9, 2014
4N6G
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TAILORING SMALL MOLECULES FOR AN ALLOSTERIC SITE ON PROCASPASE-6
Descriptor:Caspase-6, PHOSPHATE ION, 3-(pyrrolidin-1-yl)isoquinolin-1(2H)-one
Authors:Murray, J.M., Steffek, M.
Deposit date:2013-10-11
Release date:2014-01-01
Last modified:2018-01-24
Method:X-RAY DIFFRACTION (2.142 Å)
Cite:Tailoring small molecules for an allosteric site on procaspase-6.
Chemmedchem, 9, 2014
4N7J
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TAILORING SMALL MOLECULES FOR AN ALLOSTERIC SITE ON PROCASPASE-6
Descriptor:Caspase-6, PHOSPHATE ION, 3-(pyrrolidin-1-yl)isoquinolin-1(2H)-one
Authors:Murray, J.M., Steffek, M.
Deposit date:2013-10-15
Release date:2013-12-18
Last modified:2014-01-22
Method:X-RAY DIFFRACTION (1.673 Å)
Cite:Tailoring small molecules for an allosteric site on procaspase-6.
Chemmedchem, 9, 2014
4N7M
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TAILORING SMALL MOLECULES FOR AN ALLOSTERIC SITE ON PROCASPASE-6
Descriptor:Caspase-6, 3-(pyrrolidin-1-yl)isoquinolin-1(2H)-one, PHOSPHATE ION
Authors:Murray, J.M., Steffek, M.
Deposit date:2013-10-15
Release date:2013-12-18
Last modified:2014-12-10
Method:X-RAY DIFFRACTION (2.125 Å)
Cite:Tailoring small molecules for an allosteric site on procaspase-6.
Chemmedchem, 9, 2014
4NBK
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TAILORING SMALL MOLECULES FOR AN ALLOSTERIC SITE ON PROCASPASE-6
Descriptor:Caspase-6, 2-{[(3-methylpyridin-2-yl)amino]methyl}phenol, PHOSPHATE ION
Authors:Murray, J.M., Steffek, M.
Deposit date:2013-10-23
Release date:2014-01-01
Last modified:2014-01-22
Method:X-RAY DIFFRACTION (1.936 Å)
Cite:Tailoring small molecules for an allosteric site on procaspase-6.
Chemmedchem, 9, 2014
4NBL
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TAILORING SMALL MOLECULES FOR AN ALLOSTERIC SITE ON PROCASPASE-6
Descriptor:Caspase-6, 5-fluoro-2-({[3-(pyrimidin-2-yl)pyridin-2-yl]amino}methyl)phenol, PHOSPHATE ION
Authors:Murray, J.M., Steffek, M.
Deposit date:2013-10-23
Release date:2014-01-01
Last modified:2014-01-22
Method:X-RAY DIFFRACTION (1.756 Å)
Cite:Tailoring small molecules for an allosteric site on procaspase-6.
Chemmedchem, 9, 2014
4NBN
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TAILORING SMALL MOLECULES FOR AN ALLOSTERIC SITE ON PROCASPASE-6
Descriptor:Caspase-6, PHOSPHATE ION, 2,2'-[pyrimidine-4,6-diylbis(iminomethanediyl)]diphenol
Authors:Murray, J.M., Steffek, M.
Deposit date:2013-10-23
Release date:2013-12-18
Last modified:2014-01-22
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Tailoring small molecules for an allosteric site on procaspase-6.
Chemmedchem, 9, 2014
4P0N
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CRYSTAL STRUCTURE OF PDE10A WITH A NOVEL IMIDAZO[4,5-B]PYRIDINE INHIBITOR
Descriptor:cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A, N-[trans-3-(2-methoxy-3H-imidazo[4,5-b]pyridin-3-yl)cyclobutyl]-1,3-benzothiazol-2-amine, N-[cis-3-(2-methoxy-3H-imidazo[4,5-b]pyridin-3-yl)cyclobutyl]-1,3-benzothiazol-2-amine, ...
Authors:Chmait, S.
Deposit date:2014-02-21
Release date:2014-10-01
Method:X-RAY DIFFRACTION (2.08 Å)
Cite:Discovery of Novel Imidazo[4,5-b]pyridines as Potent and Selective Inhibitors of Phosphodiesterase 10A (PDE10A).
Acs Med.Chem.Lett., 5, 2014
4P1R
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CRYSTAL STRUCTURE OF PDE10A WITH IMIDAZO[4,5-B]PYRIDINES AS POTENT AND SELECTIVE INHIBITORS
Descriptor:cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A, ZINC ION, SULFATE ION, ...
Authors:Chmait, S.
Deposit date:2014-02-27
Release date:2014-07-23
Method:X-RAY DIFFRACTION (2.243 Å)
Cite:Discovery of Novel Imidazo[4,5-b]pyridines as Potent and Selective Inhibitors of Phosphodiesterase 10A (PDE10A).
Acs Med.Chem.Lett., 5, 2014
4PHW
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CRYSTAL STRUCTURE OF PDE10A WITH 1H-BENZIMIDAZOL-2-YL(4-((3-(TETRAHYDRO-2H-PYRAN-4-YL)-2-PYRIDINYL)OXY)PHENYL)METHANONE
Descriptor:cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A, ZINC ION, SULFATE ION, ...
Authors:Chmait, S.
Deposit date:2014-05-07
Release date:2014-08-06
Last modified:2014-10-01
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Discovery of Clinical Candidate 1-(4-(3-(4-(1H-Benzo[d]imidazole-2-carbonyl)phenoxy)pyrazin-2-yl)piperidin-1-yl)ethanone (AMG 579), A Potent, Selective, and Efficacious Inhibitor of Phosphodiesterase 10A (PDE10A).
J.Med.Chem., 57, 2014
4TPM
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CRYSTAL STRUCTURE OF 2-(3-ALKOXY-1-AZETIDINYL) QUINOLINES AS PDE10A INHIBITORS
Descriptor:cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A, SULFATE ION, GLYCEROL, ...
Authors:Chmait, S.
Deposit date:2014-06-08
Release date:2014-12-17
Last modified:2015-10-14
Method:X-RAY DIFFRACTION (2.77 Å)
Cite:Synthesis and preliminary biological evaluation of potent and selective 2-(3-alkoxy-1-azetidinyl) quinolines as novel PDE10A inhibitors with improved solubility.
Bioorg.Med.Chem., 22, 2014
4TPP
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2-(3-ALKOXY-1-AZETIDINYL) QUINOLINES AS NOVEL PDE10A INHIBITORS
Descriptor:cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A, ZINC ION, SULFATE ION, ...
Authors:Chmait, S.
Deposit date:2014-06-09
Release date:2014-12-17
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:Synthesis and preliminary biological evaluation of potent and selective 2-(3-alkoxy-1-azetidinyl) quinolines as novel PDE10A inhibitors with improved solubility.
Bioorg.Med.Chem., 22, 2014
5DEY
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CRYSTAL STRUCTURE OF PAK1 IN COMPLEX WITH AN INHIBITOR COMPOUND G-5555
Descriptor:Serine/threonine-protein kinase PAK 1, 8-[(trans-5-amino-1,3-dioxan-2-yl)methyl]-6-[2-chloro-4-(6-methylpyridin-2-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7(8H)-one
Authors:Oh, A., Tam, C., Wang, W.
Deposit date:2015-08-26
Release date:2016-01-27
Last modified:2016-06-01
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Design of Selective PAK1 Inhibitor G-5555: Improving Properties by Employing an Unorthodox Low-pK a Polar Moiety.
Acs Med.Chem.Lett., 6, 2015
5DFP
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CRYSTAL STRUCTURE OF PAK1 IN COMPLEX WITH AN INHIBITOR COMPOUND FRAX1036
Descriptor:Serine/threonine-protein kinase PAK 1, 6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-8-ethyl-2-{[2-(1-methylpiperidin-4-yl)ethyl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one, DIMETHYL SULFOXIDE
Authors:Maksimoska, J., Marmorstein, R., Wang, W.
Deposit date:2015-08-27
Release date:2016-01-27
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Design of Selective PAK1 Inhibitor G-5555: Improving Properties by Employing an Unorthodox Low-pK a Polar Moiety.
Acs Med.Chem.Lett., 6, 2015
5HAV
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SPERM WHALE MYOGLOBIN MUTANT L29H F33Y F43H (F33Y CUBMB) WITH OXYGEN BOUND
Descriptor:Myoglobin, PROTOPORPHYRIN IX CONTAINING FE, OXYGEN MOLECULE
Authors:Petrik, I.D., Lu, Y.
Deposit date:2015-12-31
Release date:2016-01-13
Last modified:2017-09-20
Method:X-RAY DIFFRACTION (1.268 Å)
Cite:Spectroscopic and Crystallographic Evidence for the Role of a Water-Containing H-Bond Network in Oxidase Activity of an Engineered Myoglobin.
J.Am.Chem.Soc., 138, 2016
5IME
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CRYSTAL STRUCTURE OF P21-ACTIVATED KINASE 1 (PAK1) IN COMPLEX WITH COMPOUND 9
Descriptor:Serine/threonine-protein kinase PAK 1, 8-(3-aminopropyl)-6-[2-chloro-4-(3-methyl-2-oxopyrazin-1(2H)-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7(8H)-one
Authors:Li, D., Wang, W.
Deposit date:2016-03-06
Release date:2016-05-25
Last modified:2016-06-29
Method:X-RAY DIFFRACTION (2.217 Å)
Cite:Chemically Diverse Group I p21-Activated Kinase (PAK) Inhibitors Impart Acute Cardiovascular Toxicity with a Narrow Therapeutic Window.
J.Med.Chem., 59, 2016
5WHC
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USP7 IN COMPLEX WITH CPD2 (4-(3-(1-METHYLPIPERIDIN-4-YL)-1,2,4-OXADIAZOL-5-YL)PHENOL)
Descriptor:Ubiquitin carboxyl-terminal hydrolase 7, 4-[3-(1-methylpiperidin-4-yl)-1,2,4-oxadiazol-5-yl]phenol, GLYCEROL
Authors:Murray, J.M., Rouge, L.
Deposit date:2017-07-16
Release date:2017-12-13
Last modified:2018-01-10
Method:X-RAY DIFFRACTION (2.548 Å)
Cite:Discovery of Small-Molecule Inhibitors of Ubiquitin Specific Protease 7 (USP7) Using Integrated NMR and in Silico Techniques.
J. Med. Chem., 60, 2017
6EAY
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STRUCTURAL BASIS FOR BROAD NEUTRALIZATION OF EBOLAVIRUSES BY AN ANTIBODY TARGETING THE GLYCOPROTEIN FUSION LOOP
Descriptor:CA45 light chain, CA45 heavy chain, Envelope glycoprotein, ...
Authors:Janus, B.M., Ofek, G.
Deposit date:2018-08-03
Release date:2018-10-10
Method:X-RAY DIFFRACTION (3.72 Å)
Cite:Structural basis for broad neutralization of ebolaviruses by an antibody targeting the glycoprotein fusion loop.
Nat Commun, 9, 2018
6IGO
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CRYSTAL STRUCTURE OF MYELIN PROTEIN ZERO-LIKE PROTEIN 1 (MPZL1)
Descriptor:Myelin protein zero-like protein 1
Authors:Yu, T.
Deposit date:2018-09-25
Release date:2018-11-28
Last modified:2018-12-12
Method:X-RAY DIFFRACTION (2.746 Å)
Cite:Structural and biochemical studies of the extracellular domain of Myelin protein zero-like protein 1
Biochem. Biophys. Res. Commun., 506, 2018
6IGT
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MPZL1 MUTANT - V145G, Q146K, P147T AND G148S
Descriptor:Myelin protein zero-like protein 1
Authors:Yu, T.
Deposit date:2018-09-26
Release date:2018-11-28
Last modified:2018-12-05
Method:X-RAY DIFFRACTION (2.404 Å)
Cite:Structural and biochemical studies of the extracellular domain of Myelin protein zero-like protein 1
Biochem. Biophys. Res. Commun., 506, 2018
6IGW
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MPZL1 MUTANT - S86G, V145G, Q146K,P147T,G148S
Descriptor:Myelin protein zero-like protein 1
Authors:Yu, T.
Deposit date:2018-09-26
Release date:2018-11-28
Last modified:2018-12-05
Method:X-RAY DIFFRACTION (1.979 Å)
Cite:Structural and biochemical studies of the extracellular domain of Myelin protein zero-like protein 1
Biochem. Biophys. Res. Commun., 506, 2018
1XMZ
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CRYSTAL STRUCTURE OF THE DARK STATE OF KINDLING FLUORESCENT PROTEIN KFP FROM ANEMONIA SULCATA
Descriptor:GFP-like chromoprotein FP595, AMINO GROUP, BETA-MERCAPTOETHANOL
Authors:Quillin, M.L., Anstrom, D.M., Shu, X., O'Leary, S., Kallio, K., Chudakov, D.M., Remington, S.J.
Deposit date:2004-10-04
Release date:2005-04-19
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.38 Å)
Cite:Kindling Fluorescent Protein from Anemonia sulcata: Dark-State Structure at 1.38 Resolution
Biochemistry, 44, 2005
1EMY
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CRYSTAL STRUCTURE OF ASIAN ELEPHANT (ELEPHAS MAXIMUS) CYANO-MET MYOGLOBIN AT 1.78 ANGSTROMS RESOLUTION. PHE 29 (B10) ACCOUNTS FOR ITS UNUSUAL LIGAND BINDING PROPERTIES
Descriptor:MYOGLOBIN, CYANIDE ION, PROTOPORPHYRIN IX CONTAINING FE
Authors:Bisig, D.A., Piontek, K.
Deposit date:1995-02-22
Release date:1995-04-20
Last modified:2019-07-17
Method:X-RAY DIFFRACTION (1.78 Å)
Cite:Crystal structure of Asian elephant (Elephas maximus) cyano-metmyoglobin at 1.78-A resolution. Phe29(B10) accounts for its unusual ligand binding properties.
J.Biol.Chem., 270, 1995