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7C3V
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BU of 7c3v by Molmil
Structure of a thermostable Alcohol dehydrogenase from Kluyveromyces polyspora(KpADH)
Descriptor: Alcohol dehydrogenase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
Authors:Dai, W, Ni, Y, Xu, G, Liu, Y, Wang, Y, Zhou, J.
Deposit date:2020-05-14
Release date:2021-05-19
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.20042944 Å)
Cite:Structure of a thermostable Alcohol dehydrogenase from Kluyveromyces polyspora(KpADH)
To Be Published
1D5S
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BU of 1d5s by Molmil
CRYSTAL STRUCTURE OF CLEAVED ANTITRYPSIN POLYMER
Descriptor: P1-ARG ANTITRYPSIN
Authors:Dunstone, M.A, Dai, W, Whisstock, J.C, Rossjohn, J, Pike, R.N, Feil, S.C, Le Bonneic, B.F, Parker, M.W, Bottomley, S.P.
Deposit date:1999-10-11
Release date:2000-04-02
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (3 Å)
Cite:Cleaved antitrypsin polymers at atomic resolution.
Protein Sci., 9, 2000
6M0K
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BU of 6m0k by Molmil
The crystal structure of COVID-19 main protease in complex with an inhibitor 11b
Descriptor: 3C-like proteinase, DIMETHYL SULFOXIDE, ~{N}-[(2~{S})-3-(3-fluorophenyl)-1-oxidanylidene-1-[[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]-1~{H}-indole-2-carboxamide
Authors:Zhang, B, Zhao, Y, Jin, Z, Liu, X, Yang, H, Liu, H, Rao, Z, Jiang, H.
Deposit date:2020-02-22
Release date:2020-04-29
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.504 Å)
Cite:Structure-based design of antiviral drug candidates targeting the SARS-CoV-2 main protease.
Science, 368, 2020
6LZE
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BU of 6lze by Molmil
The crystal structure of COVID-19 main protease in complex with an inhibitor 11a
Descriptor: 3C-like proteinase, DIMETHYL SULFOXIDE, ~{N}-[(2~{S})-3-cyclohexyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]-1~{H}-indole-2-carboxamide
Authors:Zhang, B, Zhang, Y, Jing, Z, Liu, X, Yang, H, Liu, H, Rao, Z, Jiang, H.
Deposit date:2020-02-19
Release date:2020-04-29
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.505 Å)
Cite:Structure-based design of antiviral drug candidates targeting the SARS-CoV-2 main protease.
Science, 368, 2020
6MHB
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BU of 6mhb by Molmil
Glutathione S-Transferase Omega 1 bound to covalent inhibitor 18
Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Glutathione S-transferase omega-1, N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]propanamide
Authors:Petrunak, E.M, Stuckey, J.A.
Deposit date:2018-09-17
Release date:2019-02-20
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.75 Å)
Cite:Structure-Based Design of N-(5-Phenylthiazol-2-yl)acrylamides as Novel and Potent Glutathione S-Transferase Omega 1 Inhibitors.
J. Med. Chem., 62, 2019
6MHD
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BU of 6mhd by Molmil
Glutathione S-Transferase Omega 1 bound to covalent inhibitor 44
Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ACETONE, Glutathione S-transferase omega-1, ...
Authors:Petrunak, E.M, Stuckey, J.A.
Deposit date:2018-09-17
Release date:2019-02-20
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.16 Å)
Cite:Structure-Based Design of N-(5-Phenylthiazol-2-yl)acrylamides as Novel and Potent Glutathione S-Transferase Omega 1 Inhibitors.
J. Med. Chem., 62, 2019
6MHC
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BU of 6mhc by Molmil
Glutathione S-Transferase Omega 1 bound to covalent inhibitor 37
Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, ...
Authors:Petrunak, E.M, Stuckey, J.A.
Deposit date:2018-09-17
Release date:2019-02-20
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structure-Based Design of N-(5-Phenylthiazol-2-yl)acrylamides as Novel and Potent Glutathione S-Transferase Omega 1 Inhibitors.
J. Med. Chem., 62, 2019
7DNC
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BU of 7dnc by Molmil
Crystal structure of EV71 3C proteinase in complex with a novel inhibitor
Descriptor: 3C protease, ~{N}-[(2~{S})-3-cyclohexyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]-1~{H}-indole-2-carboxamide
Authors:Xie, H, Su, H.X, Li, M.J, Xu, Y.C.
Deposit date:2020-12-09
Release date:2021-05-05
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.17 Å)
Cite:Design, Synthesis, and Biological Evaluation of Peptidomimetic Aldehydes as Broad-Spectrum Inhibitors against Enterovirus and SARS-CoV-2.
J.Med.Chem., 65, 2022
4AAH
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BU of 4aah by Molmil
METHANOL DEHYDROGENASE FROM METHYLOPHILUS W3A1
Descriptor: CALCIUM ION, METHANOL DEHYDROGENASE, PYRROLOQUINOLINE QUINONE
Authors:Mathews, F.S, Xia, Z.-X.
Deposit date:1996-03-10
Release date:1996-12-07
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Determination of the gene sequence and the three-dimensional structure at 2.4 angstroms resolution of methanol dehydrogenase from Methylophilus W3A1.
J.Mol.Biol., 259, 1996
7SHW
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BU of 7shw by Molmil
Crystal structure of Mycobacterium smegmatis LmcA with xenon
Descriptor: GLYCEROL, LmcA, XENON
Authors:Patel, O, Lucet, I, Panjikar, S.
Deposit date:2021-10-11
Release date:2022-04-13
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.79 Å)
Cite:Crystal structure of the putative cell-wall lipoglycan biosynthesis protein LmcA from Mycobacterium smegmatis.
Acta Crystallogr D Struct Biol, 78, 2022
5VE6
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BU of 5ve6 by Molmil
Crystal structure of Sugen kinase 223
Descriptor: Tyrosine-protein kinase SgK223
Authors:Patel, O, Lucet, I, Panjikar, S.
Deposit date:2017-04-03
Release date:2017-10-18
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.953 Å)
Cite:Structure of SgK223 pseudokinase reveals novel mechanisms of homotypic and heterotypic association.
Nat Commun, 8, 2017
7KXW
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BU of 7kxw by Molmil
Crystal structure of DCLK1-KD in complex with DCLK1-IN-1
Descriptor: 2-{[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino}-11-methyl-5-(2,2,2-trifluoroethyl)-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one, DI(HYDROXYETHYL)ETHER, Serine/threonine-protein kinase DCLK1, ...
Authors:Patel, O, Lucet, I.
Deposit date:2020-12-05
Release date:2021-09-22
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (3.002 Å)
Cite:Structural basis for small molecule targeting of Doublecortin Like Kinase 1 with DCLK1-IN-1.
Commun Biol, 4, 2021
7KX6
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BU of 7kx6 by Molmil
Crystal structure of DCLK1-KD in complex with XMD8-85
Descriptor: 2-{[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino}-5,11-dimethyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one, Serine/threonine-protein kinase DCLK1
Authors:Patel, O, Lucet, I.
Deposit date:2020-12-03
Release date:2021-09-22
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Structural basis for small molecule targeting of Doublecortin Like Kinase 1 with DCLK1-IN-1.
Commun Biol, 4, 2021
7KX8
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BU of 7kx8 by Molmil
Crystal structure of DCLK1-Cter in complex with FMF-03-055-1
Descriptor: 5-ethyl-2-{[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino}-11-methyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one, Serine/threonine-protein kinase DCLK1
Authors:Patel, O, Lucet, I.
Deposit date:2020-12-03
Release date:2021-09-22
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (3.1 Å)
Cite:Structural basis for small molecule targeting of Doublecortin Like Kinase 1 with DCLK1-IN-1.
Commun Biol, 4, 2021
7N3V
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BU of 7n3v by Molmil
Crystal structure of Mycobacterium smegmatis LmcA
Descriptor: GLYCEROL, LmcA, SULFATE ION
Authors:Patel, O, Lucet, I, Panjikar, S.
Deposit date:2021-06-02
Release date:2022-04-13
Method:X-RAY DIFFRACTION (1.83 Å)
Cite:Crystal structure of the putative cell-wall lipoglycan biosynthesis protein LmcA from Mycobacterium smegmatis.
Acta Crystallogr D Struct Biol, 78, 2022
5JZN
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BU of 5jzn by Molmil
Crystal structure of DCLK1-KD in complex with NVP-TAE684
Descriptor: 5-CHLORO-N-[2-METHOXY-4-[4-(4-METHYLPIPERAZIN-1-YL)PIPERIDIN-1-YL]PHENYL]-N'-(2-PROPAN-2-YLSULFONYLPHENYL)PYRIMIDINE-2,4-DIAMINE, SULFATE ION, Serine/threonine-protein kinase DCLK1
Authors:Patel, O, Lucet, I.
Deposit date:2016-05-17
Release date:2016-08-24
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.85 Å)
Cite:Biochemical and Structural Insights into Doublecortin-like Kinase Domain 1.
Structure, 24, 2016
5LA7
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BU of 5la7 by Molmil
Crystal structure of human proheparanase, in complex with glucuronic acid configured aziridine probe JJB355
Descriptor: (1~{S},2~{R},3~{S},4~{S},5~{S},6~{R})-2-(8-azidooctylamino)-3,4,5,6-tetrakis(oxidanyl)cyclohexane-1-carboxylic acid, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Wu, L, Jin, Y, Davies, G.J.
Deposit date:2016-06-13
Release date:2017-05-31
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.94 Å)
Cite:Activity-based probes for functional interrogation of retaining beta-glucuronidases.
Nat. Chem. Biol., 13, 2017
5L77
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BU of 5l77 by Molmil
A glycoside hydrolase mutant with an unreacted activity based probe bound
Descriptor: (1~{R},2~{S},3~{R},4~{S},5~{S},6~{R})-7-[8-[(azanylidene-{4}-azanylidene)amino]octyl]-3,4,5-tris(oxidanyl)-7-azabicyclo[4.1.0]heptane-2-carboxylic acid, CHLORIDE ION, GLYCEROL, ...
Authors:Jin, Y, Wu, L, Jiang, J.B, Overkleeft, H.S, Davies, G.J.
Deposit date:2016-06-02
Release date:2017-05-31
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.24 Å)
Cite:Activity-based probes for functional interrogation of retaining beta-glucuronidases.
Nat. Chem. Biol., 13, 2017
5L9Y
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BU of 5l9y by Molmil
Crystal structure of human heparanase, in complex with glucuronic acid configured aziridine probe JJB355
Descriptor: (1~{S},2~{R},3~{S},4~{S},5~{S},6~{R})-2-(8-azidooctylamino)-3,4,5,6-tetrakis(oxidanyl)cyclohexane-1-carboxylic acid, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Wu, L, Jin, Y, Davies, G.J.
Deposit date:2016-06-13
Release date:2017-05-31
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.88 Å)
Cite:Activity-based probes for functional interrogation of retaining beta-glucuronidases.
Nat. Chem. Biol., 13, 2017
5LA4
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BU of 5la4 by Molmil
Crystal structure of apo human proheparanase
Descriptor: 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, Heparanase, ...
Authors:Wu, L, Jin, Y, Davies, G.J.
Deposit date:2016-06-13
Release date:2017-05-31
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Activity-based probes for functional interrogation of retaining beta-glucuronidases.
Nat. Chem. Biol., 13, 2017
5L9Z
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BU of 5l9z by Molmil
Crystal structure of human heparanase nucleophile mutant (E343Q), in complex with unreacted glucuronic acid configured aziridine probe JJB355
Descriptor: (1~{R},2~{S},3~{R},4~{S},5~{S},6~{R})-7-[8-[(azanylidene-{4}-azanylidene)amino]octyl]-3,4,5-tris(oxidanyl)-7-azabicyclo[4.1.0]heptane-2-carboxylic acid, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Wu, L, Jin, Y, Davies, G.J.
Deposit date:2016-06-13
Release date:2017-05-31
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.57 Å)
Cite:Activity-based probes for functional interrogation of retaining beta-glucuronidases.
Nat. Chem. Biol., 13, 2017
5JZJ
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BU of 5jzj by Molmil
Crystal structure of DCLK1-KD in complex with AMPPN
Descriptor: AMP PHOSPHORAMIDATE, MAGNESIUM ION, SULFATE ION, ...
Authors:Patel, O, Lucet, I.
Deposit date:2016-05-17
Release date:2016-08-24
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.71 Å)
Cite:Biochemical and Structural Insights into Doublecortin-like Kinase Domain 1.
Structure, 24, 2016
8DGM
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BU of 8dgm by Molmil
14-3-3 epsilon bound to phosphorylated PEAK1 (pT1165) peptide
Descriptor: 1,2-ETHANEDIOL, 14-3-3 protein epsilon, Inactive tyrosine-protein kinase PEAK1
Authors:Roy, M.J, Hardy, J.M, Lucet, I.S.
Deposit date:2022-06-24
Release date:2023-06-07
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (3.2 Å)
Cite:Structural mapping of PEAK pseudokinase interactions identifies 14-3-3 as a molecular switch for PEAK3 signaling.
Nat Commun, 14, 2023
8DGP
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BU of 8dgp by Molmil
14-3-3 epsilon bound to phosphorylated PEAK3 (pS69) peptide
Descriptor: 1,2-ETHANEDIOL, 14-3-3 protein epsilon, Phosphorylated PEAK3 (pS69) peptide, ...
Authors:Roy, M.J, Hardy, J.M, Lucet, I.S.
Deposit date:2022-06-24
Release date:2023-06-07
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Structural mapping of PEAK pseudokinase interactions identifies 14-3-3 as a molecular switch for PEAK3 signaling.
Nat Commun, 14, 2023
8DGN
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BU of 8dgn by Molmil
14-3-3 epsilon bound to phosphorylated PEAK2 (pS826) peptide
Descriptor: 14-3-3 protein epsilon, Phosphorylated PEAK2 (pS826) peptide
Authors:Roy, M.J, Hardy, J.M, Lucet, I.S.
Deposit date:2022-06-24
Release date:2023-06-07
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (3.16 Å)
Cite:Structural mapping of PEAK pseudokinase interactions identifies 14-3-3 as a molecular switch for PEAK3 signaling.
Nat Commun, 14, 2023

 

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