Loading
PDBj
MenuPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help
Search by PDB author
3PIY
DownloadVisualize
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
3PIZ
DownloadVisualize
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
DownloadVisualize
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
3PJ1
DownloadVisualize
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
DownloadVisualize
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
DownloadVisualize
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
3H5S
DownloadVisualize
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:2011-07-13
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
2F2O
DownloadVisualize
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
DownloadVisualize
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
4IH6
DownloadVisualize
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
DownloadVisualize
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
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
DownloadVisualize
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
DownloadVisualize
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:2023-09-06
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
1TLJ
DownloadVisualize
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
6TXR
DownloadVisualize
BU of 6txr by Molmil
Structural insights into cubane-modified aptamer recognition of a malaria biomarker
Descriptor: 2'-DEOXYADENOSINE-5'-MONOPHOSPHATE, 2'-DEOXYCYTIDINE-5'-MONOPHOSPHATE, 2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE, ...
Authors:Cheung, Y, Roethlisberger, P, Mechaly, A, Weber, P, Wong, A, Lo, Y, Haouz, A, Savage, P, Hollenstein, M, Tanner, J.
Deposit date:2020-01-14
Release date:2020-07-15
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Evolution of abiotic cubane chemistries in a nucleic acid aptamer allows selective recognition of a malaria biomarker.
Proc.Natl.Acad.Sci.USA, 117, 2020
4RFZ
DownloadVisualize
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
4RG0
DownloadVisualize
BU of 4rg0 by Molmil
Crystal structure of BTK kinase domain complexed with 2-[8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridyl]amino]-6-oxo-3-pyridyl]phenyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]-2-methyl-propanenitrile
Descriptor: 2-{8-fluoro-2-[2-(hydroxymethyl)-3-(1-methyl-5-{[5-(4-methylpiperazin-1-yl)pyridin-2-yl]amino}-6-oxo-1,6-dihydropyridin-3-yl)phenyl]-1-oxo-1,2,3,4-tetrahydroisoquinolin-6-yl}-2-methylpropanenitrile, 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 (2.5 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
4RFY
DownloadVisualize
BU of 4rfy by Molmil
Crystal structure of BTK kinase domain complexed with 6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridyl]amino]-6-oxo-3-pyridyl]phenyl]-3,4-dihydroisoquinolin-1-one
Descriptor: 6-(dimethylamino)-2-[2-(hydroxymethyl)-3-(1-methyl-5-{[5-(morpholin-4-ylcarbonyl)pyridin-2-yl]amino}-6-oxo-1,6-dihydropyridin-3-yl)phenyl]-3,4-dihydroisoquinolin-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 (1.7 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
6E68
DownloadVisualize
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
3H5U
DownloadVisualize
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
4YDD
DownloadVisualize
BU of 4ydd by Molmil
Crystal structure of the perchlorate reductase PcrAB 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, DI(HYDROXYETHYL)ETHER, ...
Authors:Tsai, C.-L, Youngblut, M.D, Tainer, J.A.
Deposit date:2015-02-21
Release date:2016-03-09
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.86 Å)
Cite:Perchlorate Reductase Is Distinguished by Active Site Aromatic Gate Residues.
J.Biol.Chem., 291, 2016
6EJG
DownloadVisualize
BU of 6ejg by Molmil
CRYSTAL STRUCTURE OF HUMAN CD81 LARGE EXTRACELLULAR LOOP IN COMPLEX WITH SINGLE CHAIN FV FRAGMENT 4
Descriptor: CD81 antigen, SINGLE CHAIN FV FRAGMENT
Authors:Harris, S.F, Wong, A, Kuglstatter, A.
Deposit date:2017-09-21
Release date:2018-05-30
Last modified:2018-06-20
Method:X-RAY DIFFRACTION (2.82 Å)
Cite:Structure-Guided Combinatorial Engineering Facilitates Affinity and Specificity Optimization of Anti-CD81 Antibodies.
J. Mol. Biol., 430, 2018
6EP9
DownloadVisualize
BU of 6ep9 by Molmil
Crystal structure of BTK kinase domain complexed with N-[2-methyl-3-[4-methyl-6-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-oxo-pyrazin-2-yl]phenyl]-4-(1-piperidyl)benzamide
Descriptor: N-[2-methyl-3-[4-methyl-6-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-oxo-pyrazin-2-yl]phenyl]-4-(1-piperidyl)benzamide, Tyrosine-protein kinase BTK
Authors:Kuglstatter, A, Wong, A.
Deposit date:2017-10-11
Release date:2018-08-22
Last modified:2019-03-20
Method:X-RAY DIFFRACTION (2.01 Å)
Cite:Water molecules in protein-ligand interfaces. Evaluation of software tools and SAR comparison.
J.Comput.Aided Mol.Des., 33, 2019
5CH7
DownloadVisualize
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
DownloadVisualize
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

 

12>

217705

PDB entries from 2024-03-27

PDB statisticsPDBj update infoContact PDBjnumon