Loading
PDBj
MenuPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help
Search by PDB author
5K9I
DownloadVisualize
BU of 5k9i by Molmil
Crystal structure of c-SRC in complex with a covalent lysine probe
Descriptor: 4-[(4-{4-[(3-cyclopropyl-1H-pyrazol-5-yl)amino]-6-[(prop-2-yn-1-yl)carbamoyl]pyrimidin-2-yl}piperazin-1-yl)methyl]benzene-1-sulfonyl fluoride, Proto-oncogene tyrosine-protein kinase Src
Authors:Wan, X, Ouyang, S, Zhao, Q, Taunton, J.
Deposit date:2016-05-31
Release date:2017-02-01
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Broad-Spectrum Kinase Profiling in Live Cells with Lysine-Targeted Sulfonyl Fluoride Probes.
J. Am. Chem. Soc., 139, 2017
4I41
DownloadVisualize
BU of 4i41 by Molmil
Crystal Structure of human Ser/Thr kinase Pim1 in complex with mitoxantrone
Descriptor: 1,4-DIHYDROXY-5,8-BIS({2-[(2-HYDROXYETHYL)AMINO]ETHYL}AMINO)-9,10-ANTHRACENEDIONE, Serine/threonine-protein kinase pim-1
Authors:Zhang, W, Wan, X, Xie, Y, Huang, N.
Deposit date:2012-11-27
Release date:2013-12-11
Last modified:2019-07-17
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:A new target for an old drug: identifying mitoxantrone as a nanomolar inhibitor of PIM1 kinase via kinome-wide selectivity modeling.
J. Med. Chem., 56, 2013
2W31
DownloadVisualize
BU of 2w31 by Molmil
globin domain of Geobacter sulfurreducens globin-coupled sensor
Descriptor: GLOBIN, GLYCEROL, PROTOPORPHYRIN IX CONTAINING FE
Authors:Pesce, A, Thijs, L, Nardini, M, Desmet, F, Sisinni, L, Gourlay, L, Bolli, A, Coletta, M, Van Doorslaer, S, Wan, X, Alam, M, Ascenzi, P, Moens, L, Bolognesi, M, Dewilde, S.
Deposit date:2008-11-05
Release date:2009-01-13
Last modified:2019-03-06
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Hise11 and Hisf8 Provide Bis-Histidyl Heme Hexa-Coordination in the Globin Domain of Geobacter Sulfurreducens Globin-Coupled Sensor.
J.Mol.Biol., 386, 2009
6U98
DownloadVisualize
BU of 6u98 by Molmil
Hsp90a NTD K58R bound reversibly to sulfonyl fluoride 6
Descriptor: 3-{[(3R)-3-({6-amino-8-[(6-iodo-2H-1,3-benzodioxol-5-yl)sulfanyl]-9H-purin-9-yl}methyl)piperidin-1-yl]methyl}benzene-1-sulfonyl fluoride, Heat shock protein HSP 90-alpha, POTASSIUM ION, ...
Authors:Cuesta, A, Wan, X, Taunton, J.
Deposit date:2019-09-06
Release date:2020-02-19
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Ligand Conformational Bias Drives Enantioselective Modification of a Surface-Exposed Lysine on Hsp90.
J.Am.Chem.Soc., 142, 2020
6U9B
DownloadVisualize
BU of 6u9b by Molmil
Hsp90a NTD covalently bound to sulfonyl fluoride 5 at K58
Descriptor: 3-{[(3S)-3-({6-amino-8-[(6-iodo-2H-1,3-benzodioxol-5-yl)sulfanyl]-9H-purin-9-yl}methyl)piperidin-1-yl]methyl}benzene-1-sulfonyl fluoride, Heat shock protein HSP 90-alpha
Authors:Cuesta, A, Wan, X, Taunton, J.
Deposit date:2019-09-07
Release date:2020-02-19
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Ligand Conformational Bias Drives Enantioselective Modification of a Surface-Exposed Lysine on Hsp90.
J.Am.Chem.Soc., 142, 2020
6U99
DownloadVisualize
BU of 6u99 by Molmil
Hsp90a NTD covalently bound to sulfonyl fluoride probe 1 at K58
Descriptor: 3-{[(3-{6-amino-8-[(6-iodo-2H-1,3-benzodioxol-5-yl)sulfanyl]-9H-purin-9-yl}propyl)amino]methyl}benzene-1-sulfinic acid, Heat shock protein HSP 90-alpha
Authors:Cuesta, A, Wan, X, Taunton, J.
Deposit date:2019-09-06
Release date:2020-02-19
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Ligand Conformational Bias Drives Enantioselective Modification of a Surface-Exposed Lysine on Hsp90.
J.Am.Chem.Soc., 142, 2020
6U9A
DownloadVisualize
BU of 6u9a by Molmil
Hsp90a NTD K58R bound reversibly to sulfonyl fluoride 5
Descriptor: 3-{[(3S)-3-({6-amino-8-[(6-iodo-2H-1,3-benzodioxol-5-yl)sulfanyl]-9H-purin-9-yl}methyl)piperidin-1-yl]methyl}benzene-1-sulfonyl fluoride, Heat shock protein HSP 90-alpha
Authors:Cuesta, A, Wan, X, Taunton, J.
Deposit date:2019-09-07
Release date:2020-02-19
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Ligand Conformational Bias Drives Enantioselective Modification of a Surface-Exposed Lysine on Hsp90.
J.Am.Chem.Soc., 142, 2020
4RC4
DownloadVisualize
BU of 4rc4 by Molmil
Crystal structure of Ser/Thr kinase Pim1 in complex with Mitoxantrone derivatives
Descriptor: 1,4-bis[(2-aminoethyl)amino]-5,8-dihydroxyanthracene-9,10-dione, Serine/threonine-protein kinase pim-1
Authors:Zhang, W, Wan, X, Huang, N.
Deposit date:2014-09-14
Release date:2015-03-18
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.651 Å)
Cite:Crystal structure of Ser/Thr kinase Pim1 in complex with Mitoxantrone derivatives
To be Published
4RBL
DownloadVisualize
BU of 4rbl by Molmil
Crystal structure of Ser/Thr kinase Pim1 in complex with Mitoxantrone derivatives
Descriptor: 1,4,5,8-tetrahydroxyanthracene-9,10-dione, Serine/threonine-protein kinase pim-1
Authors:Zhang, W, Wan, X, Huang, N.
Deposit date:2014-09-12
Release date:2015-03-18
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.55 Å)
Cite:Crystal structure of Ser/Thr kinase Pim1 in complex with Mitoxantrone derivatives
To be Published, 2014
4RC3
DownloadVisualize
BU of 4rc3 by Molmil
Crystal structure of Ser/Thr kinase Pim1 in complex with Mitoxantrone derivatives
Descriptor: 1,4-dihydroxy-5,8-bis{[2-(2-hydroxyethoxy)ethyl]amino}anthracene-9,10-dione, Serine/threonine-protein kinase pim-1
Authors:Zhang, W, Wan, X, Huang, N.
Deposit date:2014-09-14
Release date:2015-03-18
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.338 Å)
Cite:Crystal structure of Ser/Thr kinase Pim1 in complex with Mitoxantrone derivatives
To be Published
4RC2
DownloadVisualize
BU of 4rc2 by Molmil
Crystal structure of Ser/Thr kinase Pim1 in complex with Mitoxantrone derivatives
Descriptor: 1-amino-5,8-dihydroxy-4-({2-[(2-hydroxyethyl)amino]ethyl}amino)anthracene-9,10-dione, Serine/threonine-protein kinase pim-1
Authors:Zhang, W, Wan, X, Huang, N.
Deposit date:2014-09-14
Release date:2015-03-18
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.096 Å)
Cite:Crystal structure of Ser/Thr kinase Pim1 in complex with Mitoxantrone derivatives
To be Published
5C1Q
DownloadVisualize
BU of 5c1q by Molmil
Serine/threonine-protein kinase pim-1
Descriptor: 3-methoxy[1]benzothieno[2,3-c]quinolin-6(5H)-one, Serine/threonine-protein kinase pim-1
Authors:Li, W, Wan, X, Huang, N.
Deposit date:2015-06-15
Release date:2015-12-16
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (3 Å)
Cite:Serine/threonine-protein kinase pim-1
To Be Published
4IAA
DownloadVisualize
BU of 4iaa by Molmil
Crystal structure of Ser/Thr kinase Pim1 in complex with thioridazine
Descriptor: 10-{2-[(2R)-1-methylpiperidin-2-yl]ethyl}-2-(methylsulfanyl)-10H-phenothiazine, Serine/threonine-protein kinase pim-1
Authors:Zhang, W, Wan, X, Li, W, Xie, Y, Huang, N.
Deposit date:2012-12-06
Release date:2013-12-18
Method:X-RAY DIFFRACTION (2.85 Å)
Cite:Crystal structure of Ser/Thr kinase Pim1 in complex with thioridazine
To be Published
6KZI
DownloadVisualize
BU of 6kzi by Molmil
Crystal structure of Ser/Thr kinase Pim1 in complex with thioridazine derivatives
Descriptor: 4-(2-chloro-10H-phenoxazin-10-yl)-N,N-diethylbutan-1-amine, Serine/threonine-protein kinase pim-1
Authors:Zhang, W, Wan, X, Li, W, Xie, Y, Huang, N.
Deposit date:2019-09-24
Release date:2020-03-04
Last modified:2021-03-17
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Structure-Based Optimization of 10-DEBC Derivatives as Potent and Selective Pim-1 Kinase Inhibitors.
J.Chem.Inf.Model., 60, 2020
6U09
DownloadVisualize
BU of 6u09 by Molmil
Discovery of Lysine-Targeted eIF4E Inhibitors through Covalent Docking
Descriptor: 3-{(1-oxo-1,2-dihydroisoquinolin-7-yl)[(pyridin-4-yl)methyl]sulfamoyl}benzene-1-sulfonyl fluoride, Eukaryotic translation initiation factor 4E
Authors:Wan, X.B, Shoichet, B.K, Taunton, J.
Deposit date:2019-08-13
Release date:2019-10-23
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.79 Å)
Cite:Discovery of Lysine-Targeted eIF4E Inhibitors through Covalent Docking.
J.Am.Chem.Soc., 142, 2020
6U06
DownloadVisualize
BU of 6u06 by Molmil
Discovery of Lysine-Targeted eIF4E Inhibitors through Covalent Docking
Descriptor: 3-{[(4-cyanophenyl)methyl](1-oxo-1,2-dihydroisoquinolin-7-yl)sulfamoyl}benzene-1-sulfonyl fluoride, Eukaryotic translation initiation factor 4E
Authors:Wan, X.B, Shoichet, B.K, Taunton, J.
Deposit date:2019-08-13
Release date:2019-10-16
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.96 Å)
Cite:Discovery of Lysine-Targeted eIF4E Inhibitors through Covalent Docking.
J.Am.Chem.Soc., 142, 2020
4RAP
DownloadVisualize
BU of 4rap by Molmil
Crystal structure of bacterial iron-containing dodecameric glycosyltransferase TibC from enterotoxigenic E.coli H10407
Descriptor: 1,2-ETHANEDIOL, FE (III) ION, Glycosyltransferase TibC
Authors:Yao, Q, Lu, Q, Xu, Y, Shao, F.
Deposit date:2014-09-10
Release date:2014-10-29
Method:X-RAY DIFFRACTION (2.881 Å)
Cite:A structural mechanism for bacterial autotransporter glycosylation by a dodecameric heptosyltransferase family.
Elife, 3, 2014
5GWE
DownloadVisualize
BU of 5gwe by Molmil
cytochrome P450 CREJ
Descriptor: (4-methylphenyl) dihydrogen phosphate, Cytochrome P450, PROTOPORPHYRIN IX CONTAINING FE, ...
Authors:Dong, S, liu, X, Wang, X, Feng, Y.
Deposit date:2016-09-11
Release date:2017-07-12
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2 Å)
Cite:Selective oxidation of aliphatic C-H bonds in alkylphenols by a chemomimetic biocatalytic system
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
4RB4
DownloadVisualize
BU of 4rb4 by Molmil
Crystal structure of dodecameric iron-containing heptosyltransferase TibC in complex with ADP-D-beta-D-heptose at 3.9 angstrom resolution
Descriptor: 1,2-ETHANEDIOL, FE (III) ION, Glycosyltransferase tibC, ...
Authors:Yao, Q, Lu, Q, Shao, F.
Deposit date:2014-09-12
Release date:2014-11-05
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (3.88 Å)
Cite:A structural mechanism for bacterial autotransporter glycosylation by a dodecameric heptosyltransferase family
Elife, 3, 2014
4R29
DownloadVisualize
BU of 4r29 by Molmil
Crystal structure of bacterial cysteine methyltransferase effector NleE
Descriptor: CITRIC ACID, GLYCEROL, S-ADENOSYLMETHIONINE, ...
Authors:Yao, Q, Chen, J, Hu, L, Zhang, L, Shao, F.
Deposit date:2014-08-11
Release date:2014-12-03
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (2.31 Å)
Cite:Structure and Specificity of the Bacterial Cysteine Methyltransferase Effector NleE Suggests a Novel Substrate in Human DNA Repair Pathway.
Plos Pathog., 10, 2014
5U8L
DownloadVisualize
BU of 5u8l by Molmil
Crystal structure of EGFR kinase domain in complex with a sulfonyl fluoride probe XO44
Descriptor: 4-[(4-{4-[(3-cyclopropyl-1H-pyrazol-5-yl)amino]-6-[(prop-2-yn-1-yl)carbamoyl]pyrimidin-2-yl}piperazin-1-yl)methyl]benzene-1-sulfonyl fluoride, Epidermal growth factor receptor, GLYCEROL, ...
Authors:Gajiwala, K.S, Ferre, R.
Deposit date:2016-12-14
Release date:2017-01-25
Last modified:2017-02-01
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Broad-Spectrum Kinase Profiling in Live Cells with Lysine-Targeted Sulfonyl Fluoride Probes.
J. Am. Chem. Soc., 139, 2017
8DIE
DownloadVisualize
BU of 8die by Molmil
Virtual screening for novel SARS-CoV-2 main protease non-covalent and covalent inhibitors
Descriptor: 3C-like proteinase nsp5, 5-bromo-3-[(4-methyl-3-nitrophenyl)methoxy]pyridine-2-carbaldehyde
Authors:Singh, I, Shoichet, B.K.
Deposit date:2022-06-29
Release date:2023-06-28
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Large library docking for novel SARS-CoV-2 main protease non-covalent and covalent inhibitors.
Protein Sci., 32, 2023
8DIF
DownloadVisualize
BU of 8dif by Molmil
Virtual screening for novel SARS-CoV-2 main protease non-covalent and covalent inhibitors
Descriptor: 3C-like proteinase nsp5, 5-bromo-3-[(naphthalen-2-yl)methoxy]pyridine-2-carbaldehyde
Authors:Singh, I, Shoichet, B.K.
Deposit date:2022-06-29
Release date:2023-06-28
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.98 Å)
Cite:Large library docking for novel SARS-CoV-2 main protease non-covalent and covalent inhibitors.
Protein Sci., 32, 2023
8DIB
DownloadVisualize
BU of 8dib by Molmil
Virtual screening for novel SARS-CoV-2 main protease non-covalent and covalent inhibitors
Descriptor: 3C-like proteinase nsp5, 5-bromo-3-[(4-chloro-3-nitrophenyl)methoxy]pyridine-2-carbaldehyde
Authors:Singh, I, Shoichet, B.K.
Deposit date:2022-06-29
Release date:2023-06-28
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.17 Å)
Cite:Large library docking for novel SARS-CoV-2 main protease non-covalent and covalent inhibitors.
Protein Sci., 32, 2023
8DIG
DownloadVisualize
BU of 8dig by Molmil
Virtual screening for novel SARS-CoV-2 main protease non-covalent and covalent inhibitors
Descriptor: (3P)-1-[(4-fluorophenyl)methyl]-3-(isoquinolin-4-yl)imidazolidine-2,4-dione, 3C-like proteinase nsp5
Authors:Singh, I, Shoichet, B.K.
Deposit date:2022-06-29
Release date:2023-06-28
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.45 Å)
Cite:Large library docking for novel SARS-CoV-2 main protease non-covalent and covalent inhibitors.
Protein Sci., 32, 2023

 

12>

217705

PDB entries from 2024-03-27

PDB statisticsPDBj update infoContact PDBjnumon