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2F2O
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BU of 2f2o by Molmil
Structure of calmodulin bound to a calcineurin peptide: a new way of making an old binding mode
Descriptor: CALCIUM ION, Calmodulin fused with calmodulin-binding domain of calcineurin
Authors:Ye, Q, Wong, A, Jia, Z.
Deposit date:2005-11-17
Release date:2006-02-21
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (2.17 Å)
Cite:Structure of calmodulin bound to a calcineurin Peptide: a new way of making an old binding mode.
Biochemistry, 45, 2006
2F2P
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BU of 2f2p by Molmil
Structure of calmodulin bound to a calcineurin peptide: a new way of making an old binding mode
Descriptor: CALCIUM ION, Calmodulin fused with calmodulin-binding domain of calcineurin
Authors:Ye, Q, Wong, A, Jia, Z.
Deposit date:2005-11-17
Release date:2006-02-21
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Structure of calmodulin bound to a calcineurin Peptide: a new way of making an old binding mode.
Biochemistry, 45, 2006
3H5S
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BU of 3h5s by Molmil
Hepatitis C virus polymerase NS5B with saccharin inhibitor
Descriptor: (5S)-5-tert-butyl-1-(4-fluoro-3-methylbenzyl)-4-hydroxy-3-[8-(methylsulfonyl)-1,1-dioxido-6,7,8,9-tetrahydroisothiazolo[4,5-h]isoquinolin-3-yl]-1,5-dihydro-2H-pyrrol-2-one, RNA-directed RNA polymerase
Authors:Harris, S.F, Wong, A.
Deposit date:2009-04-22
Release date:2009-09-08
Last modified:2024-11-20
Method:X-RAY DIFFRACTION (2 Å)
Cite:Non-nucleoside inhibitors of HCV polymerase NS5B. Part 4: structure-based design, synthesis, and biological evaluation of benzo[d]isothiazole-1,1-dioxides
Bioorg.Med.Chem.Lett., 19, 2009
3PIY
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BU of 3piy by Molmil
Crystal structure of BTK kinase domain complexed with R406
Descriptor: 6-({5-fluoro-2-[(3,4,5-trimethoxyphenyl)amino]pyrimidin-4-yl}amino)-2,2-dimethyl-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one, Tyrosine-protein kinase BTK
Authors:Kuglstatter, A, Wong, A.
Deposit date:2010-11-08
Release date:2011-01-12
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.55 Å)
Cite:Insights into the conformational flexibility of Bruton's tyrosine kinase from multiple ligand complex structures.
Protein Sci., 20, 2011
3PJ1
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BU of 3pj1 by Molmil
Crystal structure of BTK kinase domain complexed with 3-(2,6-Dichloro-phenyl)-7-[4-(2-diethylamino-ethoxy)-phenylamino]-1-methyl-3,4-dihydro-1H-pyrimido[4,5-d]pyrimidin-2-one
Descriptor: 3-(2,6-dichlorophenyl)-7-({4-[2-(diethylamino)ethoxy]phenyl}amino)-1-methyl-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one, Tyrosine-protein kinase BTK
Authors:Kuglstatter, A, Wong, A.
Deposit date:2010-11-08
Release date:2011-01-12
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2 Å)
Cite:Insights into the conformational flexibility of Bruton's tyrosine kinase from multiple ligand complex structures.
Protein Sci., 20, 2011
3PIX
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BU of 3pix by Molmil
Crystal structure of BTK kinase domain complexed with 2-Isopropyl-7-(4-methyl-piperazin-1-yl)-4-(5-methyl-2H-pyrazol-3-ylamino)-2H-phthalazin-1-one
Descriptor: 7-(4-methylpiperazin-1-yl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-(propan-2-yl)phthalazin-1(2H)-one, Tyrosine-protein kinase BTK
Authors:Kuglstatter, A, Wong, A.
Deposit date:2010-11-08
Release date:2011-01-12
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Insights into the conformational flexibility of Bruton's tyrosine kinase from multiple ligand complex structures.
Protein Sci., 20, 2011
3PJ2
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BU of 3pj2 by Molmil
Crystal structure of BTK kinase domain complexed with 2-[4-(2-Diethylamino-ethoxy)-phenylamino]-6-(4-fluoro-phenoxy)-8-methyl-8H-pyrido[2,3-d]pyrimidin-7-one
Descriptor: 2-({4-[2-(diethylamino)ethoxy]phenyl}amino)-6-(4-fluorophenoxy)-8-methylpyrido[2,3-d]pyrimidin-7(8H)-one, Tyrosine-protein kinase BTK
Authors:Kuglstatter, A, Wong, A.
Deposit date:2010-11-08
Release date:2011-01-12
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Insights into the conformational flexibility of Bruton's tyrosine kinase from multiple ligand complex structures.
Protein Sci., 20, 2011
3PIZ
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BU of 3piz by Molmil
Crystal structure of BTK kinase domain complexed with (5-Amino-1-o-tolyl-1H-pyrazol-4-yl)-[3-(1-methanesulfonyl-piperidin-4-yl)-phenyl]-methanone
Descriptor: Tyrosine-protein kinase BTK, [5-amino-1-(2-methylphenyl)-1H-pyrazol-4-yl]{3-[1-(methylsulfonyl)piperidin-4-yl]phenyl}methanone
Authors:Kuglstatter, A, Wong, A.
Deposit date:2010-11-08
Release date:2011-01-12
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.21 Å)
Cite:Insights into the conformational flexibility of Bruton's tyrosine kinase from multiple ligand complex structures.
Protein Sci., 20, 2011
3PJ3
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BU of 3pj3 by Molmil
Crystal structure of BTK kinase domain complexed with 2-Methyl-5-[(E)-(3-phenyl-acryloyl)amino]-N-(2-phenyl-3H-imidazo[4,5-b]pyridin-6-yl)-benzamide
Descriptor: 2-methyl-N-(2-phenyl-3H-imidazo[4,5-b]pyridin-6-yl)-5-{[(2E)-3-phenylprop-2-enoyl]amino}benzamide, Tyrosine-protein kinase BTK
Authors:Kuglstatter, A, Wong, A.
Deposit date:2010-11-08
Release date:2011-01-12
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Insights into the conformational flexibility of Bruton's tyrosine kinase from multiple ligand complex structures.
Protein Sci., 20, 2011
4IH6
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BU of 4ih6 by Molmil
Hepatitis C Virus polymerase NS5B (BK) with fragment-based compounds
Descriptor: (5S)-3-(4-tert-butylbenzyl)-5-(propan-2-yl)imidazolidine-2,4-dione, RNA-directed RNA polymerase
Authors:Harris, S.F, Wong, A.
Deposit date:2012-12-18
Release date:2013-07-03
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:De novo fragment design: a medicinal chemistry approach to fragment-based lead generation.
J.Med.Chem., 56, 2013
4IH7
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BU of 4ih7 by Molmil
Hepatitis C Virus polymerase NS5B (BK) with fragment-based compounds
Descriptor: 3-(3-tert-butylphenyl)pyridin-2(1H)-one, RNA-directed RNA polymerase, ZINC ION
Authors:Harris, S.F, Wong, A.
Deposit date:2012-12-18
Release date:2013-07-03
Last modified:2024-10-09
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:De novo fragment design: a medicinal chemistry approach to fragment-based lead generation.
J.Med.Chem., 56, 2013
3FQL
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BU of 3fql by Molmil
Hepatitis C virus polymerase NS5B (CON1 1-570) with HCV-796 inhibitor
Descriptor: 5-cyclopropyl-2-(4-fluorophenyl)-6-[(2-hydroxyethyl)(methylsulfonyl)amino]-N-methyl-1-benzofuran-3-carboxamide, GLYCEROL, RNA-directed RNA polymerase
Authors:Harris, S.F, Wong, A.
Deposit date:2009-01-07
Release date:2009-02-24
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Slow binding inhibition and mechanism of resistance of non-nucleoside polymerase inhibitors of hepatitis C virus.
J.Biol.Chem., 284, 2009
3FQK
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BU of 3fqk by Molmil
Hepatitis C virus polymerase NS5B (BK 1-570) with HCV-796 inhibitor
Descriptor: 5-cyclopropyl-2-(4-fluorophenyl)-6-[(2-hydroxyethyl)(methylsulfonyl)amino]-N-methyl-1-benzofuran-3-carboxamide, RNA-directed RNA polymerase
Authors:Harris, S.F, Wong, A.
Deposit date:2009-01-07
Release date:2009-02-24
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Slow binding inhibition and mechanism of resistance of non-nucleoside polymerase inhibitors of hepatitis C virus.
J.Biol.Chem., 284, 2009
8W2F
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BU of 8w2f by Molmil
Plasmodium falciparum 20S proteasome bound to an inhibitor
Descriptor: (3S)-1-[(2-fluoroethoxy)acetyl]-N-{[(4P)-4-(6-methylpyridin-3-yl)-1,3-thiazol-2-yl]methyl}piperidine-3-carboxamide, Proteasome endopeptidase complex, Proteasome subunit alpha type, ...
Authors:Han, Y, Deng, X, Ray, S, Chen, Z, Phillips, M.
Deposit date:2024-02-20
Release date:2024-07-31
Last modified:2024-11-13
Method:ELECTRON MICROSCOPY (3.1 Å)
Cite:Identification of potent and reversible piperidine carboxamides that are species-selective orally active proteasome inhibitors to treat malaria.
Cell Chem Biol, 31, 2024
1TLJ
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BU of 1tlj by Molmil
Crystal Structure of Conserved Protein of Unknown Function SSO0622 from Sulfolobus solfataricus
Descriptor: Hypothetical UPF0130 protein SSO0622, SULFATE ION
Authors:Jia, Z, Wong, A.H.Y, Kudrytska, M, Skarina, T, Walker, J, Savchenko, A, Edwards, A, Midwest Center for Structural Genomics (MCSG)
Deposit date:2004-06-09
Release date:2004-08-03
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Structural and functional characterization of the TYW3/Taw3 class of SAM-dependent methyltransferases.
Rna, 23, 2017
4MK7
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BU of 4mk7 by Molmil
Hepatitis C Virus polymerase NS5B genotype 1b (BK) in complex with inhibitor 2 (3-(3-tert-butyl-4-methoxyphenyl)pyridin-2(1H)-one)
Descriptor: 3-(3-tert-butyl-4-methoxyphenyl)pyridin-2(1H)-one, DIMETHYL SULFOXIDE, MAGNESIUM ION, ...
Authors:Harris, S.F, Wong, A.
Deposit date:2013-09-04
Release date:2013-10-09
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Discovery of a Novel Series of Potent Non-Nucleoside Inhibitors of Hepatitis C Virus NS5B.
J.Med.Chem., 56, 2013
4MK8
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BU of 4mk8 by Molmil
Hepatitis C Virus polymerase NS5B genotype 1b (BK) in complex with inhibitor 4 (N-(4-{2-[3-tert-butyl-2-methoxy-5-(2-oxo-1,2-dihydropyridin-3-yl)phenyl]ethyl}phenyl)methanesulfonamide)
Descriptor: DIMETHYL SULFOXIDE, GLYCEROL, N-(4-{2-[3-tert-butyl-2-methoxy-5-(2-oxo-1,2-dihydropyridin-3-yl)phenyl]ethyl}phenyl)methanesulfonamide, ...
Authors:Harris, S.F, Wong, A.
Deposit date:2013-09-04
Release date:2013-10-09
Last modified:2024-11-06
Method:X-RAY DIFFRACTION (2.09 Å)
Cite:Discovery of a Novel Series of Potent Non-Nucleoside Inhibitors of Hepatitis C Virus NS5B.
J.Med.Chem., 56, 2013
4MKB
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BU of 4mkb by Molmil
Hepatitis C Virus polymerase NS5B genotype 1b (BK) in complex with inhibitor 14 (N-(4-{(E)-2-[3-tert-butyl-2-methoxy-5-(3-oxo-2,3-dihydropyridazin-4-yl)phenyl]ethenyl}phenyl)methanesulfonamide)
Descriptor: N-(4-{(E)-2-[3-tert-butyl-2-methoxy-5-(3-oxo-2,3-dihydropyridazin-4-yl)phenyl]ethenyl}phenyl)methanesulfonamide, RNA-DIRECTED RNA POLYMERASE
Authors:Harris, S.F, Wong, A.
Deposit date:2013-09-04
Release date:2013-10-09
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Discovery of a Novel Series of Potent Non-Nucleoside Inhibitors of Hepatitis C Virus NS5B.
J.Med.Chem., 56, 2013
4MK9
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BU of 4mk9 by Molmil
Hepatitis C Virus polymerase NS5B genotype 1b (BK) in complex with inhibitor 12 (N-{2-[3-tert-butyl-2-methoxy-5-(2-oxo-1,2-dihydropyridin-3-yl)phenyl]-1,3-benzoxazol-5-yl}methanesulfonamide)
Descriptor: GLYCEROL, N-{2-[3-tert-butyl-2-methoxy-5-(2-oxo-1,2-dihydropyridin-3-yl)phenyl]-1,3-benzoxazol-5-yl}methanesulfonamide, RNA-DIRECTED RNA POLYMERASE
Authors:Harris, S.F, Wong, A.
Deposit date:2013-09-04
Release date:2013-10-09
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Discovery of a Novel Series of Potent Non-Nucleoside Inhibitors of Hepatitis C Virus NS5B.
J.Med.Chem., 56, 2013
3H5U
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BU of 3h5u by Molmil
Hepatitis C virus polymerase NS5B with saccharin inhibitor 1
Descriptor: N-({3-[(5S)-5-tert-butyl-1-(4-fluorobenzyl)-4-hydroxy-2-oxo-2,5-dihydro-1H-pyrrol-3-yl]-1,1-dioxido-1,2-benzisothiazol-7-yl}methyl)methanesulfonamide, RNA-directed RNA polymerase
Authors:Harris, S.F, Ghate, M.
Deposit date:2009-04-22
Release date:2009-09-08
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Non-nucleoside inhibitors of HCV polymerase NS5B. Part 4: structure-based design, synthesis, and biological evaluation of benzo[d]isothiazole-1,1-dioxides
Bioorg.Med.Chem.Lett., 19, 2009
5CH7
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BU of 5ch7 by Molmil
Crystal structure of the perchlorate reductase PcrAB - Phe164 gate switch intermediate - from Azospira suillum PS
Descriptor: 1,2-ETHANEDIOL, 2-AMINO-5,6-DIMERCAPTO-7-METHYL-3,7,8A,9-TETRAHYDRO-8-OXA-1,3,9,10-TETRAAZA-ANTHRACEN-4-ONE GUANOSINE DINUCLEOTIDE, ACETATE ION, ...
Authors:Tsai, C.-L, Tainer, J.A.
Deposit date:2015-07-10
Release date:2016-03-09
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Perchlorate Reductase Is Distinguished by Active Site Aromatic Gate Residues.
J.Biol.Chem., 291, 2016
5CHC
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BU of 5chc by Molmil
Crystal structure of the perchlorate reductase PcrAB - substrate analog SeO3 bound - from Azospira suillum PS
Descriptor: 1,2-ETHANEDIOL, 2-AMINO-5,6-DIMERCAPTO-7-METHYL-3,7,8A,9-TETRAHYDRO-8-OXA-1,3,9,10-TETRAAZA-ANTHRACEN-4-ONE GUANOSINE DINUCLEOTIDE, BISELENITE ION, ...
Authors:Tsai, C.-L, Tainer, J.A.
Deposit date:2015-07-10
Release date:2016-03-09
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.38 Å)
Cite:Perchlorate Reductase Is Distinguished by Active Site Aromatic Gate Residues.
J.Biol.Chem., 291, 2016
5E7O
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BU of 5e7o by Molmil
Crystal structure of the perchlorate reductase PcrAB mutant W461E of PcrA from Azospira suillum PS
Descriptor: 1,2-ETHANEDIOL, 2-AMINO-5,6-DIMERCAPTO-7-METHYL-3,7,8A,9-TETRAHYDRO-8-OXA-1,3,9,10-TETRAAZA-ANTHRACEN-4-ONE GUANOSINE DINUCLEOTIDE, DMSO reductase family type II enzyme, ...
Authors:Tsai, C.-L, Tainer, J.A.
Deposit date:2015-10-12
Release date:2016-03-09
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Perchlorate Reductase Is Distinguished by Active Site Aromatic Gate Residues.
J.Biol.Chem., 291, 2016
6E68
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BU of 6e68 by Molmil
NAMPT co-crystal with inhibitor compound 2
Descriptor: (2E)-N-{4-[1-(3-aminobenzene-1-carbonyl)piperidin-4-yl]butyl}-3-(pyridin-3-yl)prop-2-enamide, Nicotinamide phosphoribosyltransferase, PHOSPHATE ION
Authors:Waight, A.B, Neumann, C.S.
Deposit date:2018-07-24
Release date:2018-08-08
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:NAMPT co-crystal with inhibitor compound 2
to be published
4RFZ
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BU of 4rfz by Molmil
Crystal structure of BTK kinase domain complexed with 6-(dimethylamino)-8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridyl]amino]-6-oxo-3-pyridyl]phenyl]isoquinolin-1-one
Descriptor: 6-(dimethylamino)-8-fluoro-2-[2-(hydroxymethyl)-3-(1-methyl-5-{[5-(morpholin-4-ylcarbonyl)pyridin-2-yl]amino}-6-oxo-1,6-dihydropyridin-3-yl)phenyl]isoquinolin-1(2H)-one, DIMETHYL SULFOXIDE, Tyrosine-protein kinase BTK
Authors:Kuglstatter, A, Wong, A.
Deposit date:2014-09-29
Release date:2014-12-24
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.17 Å)
Cite:Finding the perfect spot for fluorine: Improving potency up to 40-fold during a rational fluorine scan of a Bruton's Tyrosine Kinase (BTK) inhibitor scaffold.
Bioorg.Med.Chem.Lett., 25, 2015

 

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