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7SGW
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BU of 7sgw by Molmil
Papain-Like Protease of SARS CoV-2 in complex with PLP_Snyder630 inhibitor
Descriptor: CHLORIDE ION, N-(naphthalen-1-yl)pyridine-3-carboxamide, Non-structural protein 3, ...
Authors:Osipiuk, J, Tesar, C, Endres, M, Lisnyak, V, Maki, S, Taylor, C, Zhang, Y, Zhou, Z, Azizi, S.A, Jones, K, Kathayat, R, Snyder, S.A, Dickinson, B.C, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID)
Deposit date:2021-10-07
Release date:2021-10-20
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Papain-Like Protease of SARS CoV-2 in complex with PLP_Snyder630 inhibitor
To Be Published
7SGU
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BU of 7sgu by Molmil
Papain-Like Protease of SARS CoV-2, C111S mutant, in complex with PLP_Snyder608 inhibitor
Descriptor: 5-amino-N-(naphthalen-1-yl)pyridine-3-carboxamide, CHLORIDE ION, FORMIC ACID, ...
Authors:Osipiuk, J, Tesar, C, Endres, M, Lisnyak, V, Maki, S, Taylor, C, Zhang, Y, Zhou, Z, Azizi, S.A, Jones, K, Kathayat, R, Snyder, S.A, Dickinson, B.C, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID)
Deposit date:2021-10-07
Release date:2021-10-20
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.79 Å)
Cite:Papain-Like Protease of SARS CoV-2, C111S mutant, in complex with PLP_Snyder608 inhibitor
To Be Published
7SGV
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BU of 7sgv by Molmil
Papain-Like Protease of SARS CoV-2, C111S mutant, in complex with PLP_Snyder630 inhibitor
Descriptor: CHLORIDE ION, N-(naphthalen-1-yl)pyridine-3-carboxamide, Papain-like protease, ...
Authors:Osipiuk, J, Tesar, C, Endres, M, Lisnyak, V, Maki, S, Taylor, C, Zhang, Y, Zhou, Z, Azizi, S.A, Jones, K, Kathayat, R, Snyder, S.A, Dickinson, B.C, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID)
Deposit date:2021-10-07
Release date:2021-10-20
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2 Å)
Cite:Papain-Like Protease of SARS CoV-2, C111S mutant, in complex with PLP_Snyder630 inhibitor
To Be Published
7KOK
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BU of 7kok by Molmil
The crystal structure of Papain-Like Protease of SARS CoV-2, C111S mutant, in complex with PLP_Snyder496 inhibitor
Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 5-[(E)-(hydroxyimino)methyl]-2-methyl-N-[(1R)-1-(naphthalen-1-yl)ethyl]benzamide, ACETATE ION, ...
Authors:Osipiuk, J, Tesar, C, Endres, M, Lisnyak, V, Maki, S, Taylor, C, Zhang, Y, Zhou, Z, Azizi, S.A, Jones, K, Kathayat, R, Snyder, S.A, Dickinson, B.C, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID)
Deposit date:2020-11-09
Release date:2020-11-18
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2 Å)
Cite:The crystal structure of Papain-Like Protease of SARS CoV-2, C111S mutant, in complex with PLP_Snyder496
to be published
7KRX
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BU of 7krx by Molmil
The crystal structure of Papain-Like Protease of SARS CoV-2, C111S mutant, in complex with PLP_Snyder441 inhibitor
Descriptor: 3-amino-2-methyl-N-[(1R)-1-(naphthalen-1-yl)ethyl]benzamide, ACETATE ION, CHLORIDE ION, ...
Authors:Osipiuk, J, Tesar, C, Endres, M, Lisnyak, V, Maki, S, Taylor, C, Zhang, Y, Zhou, Z, Azizi, S.A, Jones, K, Kathayat, R, Snyder, S.A, Dickinson, B.C, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID)
Deposit date:2020-11-20
Release date:2020-12-02
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.72 Å)
Cite:The crystal structure of Papain-Like Protease of SARS CoV-2, C111S mutant, in complex with PLP_Snyder441
to be published
7JN2
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BU of 7jn2 by Molmil
The crystal structure of Papain-Like Protease of SARS CoV-2 in complex with PLP_Snyder441 inhibitor
Descriptor: 3-amino-2-methyl-N-[(1R)-1-(naphthalen-1-yl)ethyl]benzamide, ACETATE ION, CHLORIDE ION, ...
Authors:Osipiuk, J, Tesar, C, Endres, M, Lisnyak, V, Maki, S, Taylor, C, Zhang, Y, Zhou, Z, Azizi, S.A, Jones, K, Kathayat, R, Snyder, S.A, Dickinson, B.C, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID)
Deposit date:2020-08-03
Release date:2020-08-12
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.93 Å)
Cite:The crystal structure of Papain-Like Protease of SARS CoV-2 in complex with PLP_Snyder441
to be published
7KOJ
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BU of 7koj by Molmil
The crystal structure of Papain-Like Protease of SARS CoV-2, C111S mutant, in complex with PLP_Snyder494 inhibitor
Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-methyl-N-[(1R)-1-(naphthalen-1-yl)ethyl]-5-{[(prop-2-en-1-yl)carbamoyl]amino}benzamide, ACETATE ION, ...
Authors:Osipiuk, J, Tesar, C, Endres, M, Lisnyak, V, Maki, S, Taylor, C, Zhang, Y, Zhou, Z, Azizi, S.A, Jones, K, Kathayat, R, Snyder, S.A, Dickinson, B.C, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID)
Deposit date:2020-11-09
Release date:2020-11-18
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.02 Å)
Cite:The crystal structure of Papain-Like Protease of SARS CoV-2, C111S mutant, in complex with PLP_Snyder494
to be published
7KOL
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BU of 7kol by Molmil
The crystal structure of Papain-Like Protease of SARS CoV-2 in complex with PLP_Snyder496 inhibitor
Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 5-[(E)-(hydroxyimino)methyl]-2-methyl-N-[(1R)-1-(naphthalen-1-yl)ethyl]benzamide, CHLORIDE ION, ...
Authors:Osipiuk, J, Tesar, C, Endres, M, Lisnyak, V, Maki, S, Taylor, C, Zhang, Y, Zhou, Z, Azizi, S.A, Jones, K, Kathayat, R, Snyder, S.A, Dickinson, B.C, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID)
Deposit date:2020-11-09
Release date:2020-11-18
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.58 Å)
Cite:The crystal structure of Papain-Like Protease of SARS CoV-2 in complex with PLP_Snyder496
to be published
7Z6U
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BU of 7z6u by Molmil
Pim1 in complex with (E)-4-((6-amino-2-oxoindolin-3-ylidene)methyl)benzoic acid and Pimtide
Descriptor: 4-[(~{E})-(6-azanyl-2-oxidanylidene-1~{H}-indol-3-ylidene)methyl]benzoic acid, GLYCEROL, Isoform 1 of Serine/threonine-protein kinase pim-1, ...
Authors:Hochban, P.M.M, Heine, A, Diederich, W.E.
Deposit date:2022-03-14
Release date:2023-02-01
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.28 Å)
Cite:Pose, duplicate, then elaborate: Steps towards increased affinity for inhibitors targeting the specificity surface of the Pim-1 kinase.
Eur.J.Med.Chem., 245, 2023
7QB2
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BU of 7qb2 by Molmil
Pim1 in complex with (E)-4-((6-amino-1-methyl-2-oxoindolin-3-ylidene)methyl)benzoic acid and Pimtide
Descriptor: 4-[(E)-(6-azanyl-1-methyl-2-oxidanylidene-indol-3-ylidene)methyl]benzoic acid, GLYCEROL, Pimtide, ...
Authors:Hochban, P.M.M, Heine, A, Diederich, W.E.
Deposit date:2021-11-18
Release date:2022-11-30
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.53 Å)
Cite:Pose, duplicate, then elaborate: Steps towards increased affinity for inhibitors targeting the specificity surface of the Pim-1 kinase.
Eur.J.Med.Chem., 245, 2023
7QFM
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BU of 7qfm by Molmil
Pim1 in complex with (E)-4-((2-oxoindolin-3-ylidene)methyl)benzoic acid and Pimtide
Descriptor: 4-[(~{E})-(2-oxidanylidene-1~{H}-indol-3-ylidene)methyl]benzoic acid, GLYCEROL, Pimtide, ...
Authors:Hochban, P.M.M, Heine, A, Diederich, W.E.
Deposit date:2021-12-06
Release date:2022-12-21
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Pose, duplicate, then elaborate: Steps towards increased affinity for inhibitors targeting the specificity surface of the Pim-1 kinase.
Eur.J.Med.Chem., 245, 2023
5MKV
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BU of 5mkv by Molmil
Crystal Structure of Human Dihydropyrimidinease-like 2 (DPYSL2A)/Collapsin Response Mediator Protein (CRMP2) residues 13-516
Descriptor: 1,2-ETHANEDIOL, Dihydropyrimidinase-related protein 2
Authors:Sethi, R, Zheng, Y, Krojer, T, Velupillai, S, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Ahmed, A.A, von Delft, F.
Deposit date:2016-12-05
Release date:2017-02-22
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Tuning microtubule dynamics to enhance cancer therapy by modulating FER-mediated CRMP2 phosphorylation.
Nat Commun, 9, 2018
5MLE
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BU of 5mle by Molmil
Crystal Structure of Human Dihydropyrimidinease-like 2 (DPYSL2A)/Collapsin Response Mediator Protein (CRMP2 13-516) Mutant Y479E/Y499E
Descriptor: 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, Dihydropyrimidinase-related protein 2, ...
Authors:Sethi, R, Zheng, Y, Talon, R, Velupillai, S, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Ahmed, A.A, von Delft, F.
Deposit date:2016-12-06
Release date:2017-02-22
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.48 Å)
Cite:Tuning microtubule dynamics to enhance cancer therapy by modulating FER-mediated CRMP2 phosphorylation.
Nat Commun, 9, 2018
4F3L
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BU of 4f3l by Molmil
Crystal Structure of the Heterodimeric CLOCK:BMAL1 Transcriptional Activator Complex
Descriptor: BMAL1b, Circadian locomoter output cycles protein kaput
Authors:Huang, N, Chelliah, Y, Shan, Y, Taylor, C, Yoo, S, Partch, C, Green, C.B, Zhang, H, Takahashi, J.
Deposit date:2012-05-09
Release date:2012-06-06
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.268 Å)
Cite:Crystal structure of the heterodimeric CLOCK:BMAL1 transcriptional activator complex.
Science, 337, 2012
7MJR
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BU of 7mjr by Molmil
Vip4Da2 toxin structure
Descriptor: CALCIUM ION, SULFATE ION, Vip4Da1 protein
Authors:Rydel, T.J, Duda, D, Zheng, M, Henry, A.
Deposit date:2021-04-20
Release date:2021-05-05
Last modified:2022-01-05
Method:X-RAY DIFFRACTION (3.22 Å)
Cite:Structural and functional insights into the first Bacillus thuringiensis vegetative insecticidal protein of the Vpb4 fold, active against western corn rootworm.
Plos One, 16, 2021
8AFR
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BU of 8afr by Molmil
Pim1 in complex with 4-((6-hydroxybenzofuran-3-yl)methyl)benzoic acid and Pimtide
Descriptor: 4-((6-hydroxybenzofuran-3-yl)methyl)benzoic acid, Pimtide, Serine/threonine-protein kinase pim-1
Authors:Hochban, P.M.M, Heine, A, Diederich, W.E.
Deposit date:2022-07-18
Release date:2023-02-01
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Pose, duplicate, then elaborate: Steps towards increased affinity for inhibitors targeting the specificity surface of the Pim-1 kinase.
Eur.J.Med.Chem., 245, 2023
5N5M
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BU of 5n5m by Molmil
Crystal structure of human Pim-1 kinase in complex with a consensuspeptide and (R)-3-(2-((isoquinolin-5-ylmethyl)(methyl)carbamoyl)phenyl)pyrrolidin-1-ium
Descriptor: Pimtide, Serine/threonine-protein kinase pim-1, ~{N}-(isoquinolin-5-ylmethyl)-~{N}-methyl-2-[(3~{R})-pyrrolidin-3-yl]benzamide
Authors:Siefker, C, Heine, A, Klebe, G.
Deposit date:2017-02-14
Release date:2018-03-07
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.21 Å)
Cite:A crystallographic fragment study with human Pim-1 kinase
to be published
5N5L
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BU of 5n5l by Molmil
Crystal structure of human Pim-1 kinase in complex with a consensuspeptide and [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 5-bromo-1H-indole-3-carboxylate
Descriptor: 5-bromanyl-1~{H}-indole-3-carboxylic acid, GLYCEROL, Pimtide, ...
Authors:Siefker, C, Heine, A, Klebe, G.
Deposit date:2017-02-14
Release date:2018-03-07
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.97 Å)
Cite:A crystallographic fragment study with human Pim-1 kinase
to be published
6YND
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BU of 6ynd by Molmil
GAPDH purified from the supernatant of HEK293F cells: crystal form 1 of 4.
Descriptor: 3,6,9,12,15,18,21,24,27-NONAOXANONACOSANE-1,29-DIOL, Glyceraldehyde-3-phosphate dehydrogenase
Authors:Roversi, P, Lia, A.
Deposit date:2020-04-13
Release date:2020-05-06
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.525 Å)
Cite:Partial catalytic Cys oxidation of human GAPDH to Cys-sulfonic acid.
Wellcome Open Res, 5, 2020
6YNF
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BU of 6ynf by Molmil
GAPDH purified from the supernatant of HEK293F cells: crystal form 3 of 4.
Descriptor: 3,6,9,12,15,18,21,24,27-NONAOXANONACOSANE-1,29-DIOL, Glyceraldehyde-3-phosphate dehydrogenase
Authors:Roversi, P, Lia, A.
Deposit date:2020-04-13
Release date:2020-05-06
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.394 Å)
Cite:Partial catalytic Cys oxidation of human GAPDH to Cys-sulfonic acid.
Wellcome Open Res, 5, 2020
6YNE
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BU of 6yne by Molmil
GAPDH purified from the supernatant of HEK293F cells: crystal form 2 of 4.
Descriptor: 3,6,9,12,15,18,21,24,27-NONAOXANONACOSANE-1,29-DIOL, Glyceraldehyde-3-phosphate dehydrogenase
Authors:Roversi, P, Lia, A.
Deposit date:2020-04-13
Release date:2020-05-06
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.853 Å)
Cite:Partial catalytic Cys oxidation of human GAPDH to Cys-sulfonic acid.
Wellcome Open Res, 5, 2020
6YNH
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BU of 6ynh by Molmil
GAPDH purified from the supernatant of HEK293F cells: crystal form 4 of 4
Descriptor: 3,6,9,12,15,18,21,24,27-NONAOXANONACOSANE-1,29-DIOL, Glyceraldehyde-3-phosphate dehydrogenase
Authors:Roversi, P, Lia, A.
Deposit date:2020-04-13
Release date:2020-05-06
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.621 Å)
Cite:Partial catalytic Cys oxidation of human GAPDH to Cys-sulfonic acid.
Wellcome Open Res, 5, 2020
5NAF
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BU of 5naf by Molmil
Co-crystal structure of an MeCP2 peptide with TBLR1 WD40 domain
Descriptor: F-box-like/WD repeat-containing protein TBL1XR1, GLYCEROL, Methyl-CpG-binding protein 2
Authors:Kruusvee, V, Cook, A.G.
Deposit date:2017-02-27
Release date:2017-03-29
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.493 Å)
Cite:Structure of the MeCP2-TBLR1 complex reveals a molecular basis for Rett syndrome and related disorders.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
3P2B
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BU of 3p2b by Molmil
Crystal Structure of PI3K gamma with 3-(2-morpholino-6-(pyridin-3-ylamino)pyrimidin-4-yl)phenol
Descriptor: 3-[2-morpholin-4-yl-6-(pyridin-3-ylamino)pyrimidin-4-yl]phenol, Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
Authors:Knapp, M.S, Elling, R.A, Ornelas, E.
Deposit date:2010-10-01
Release date:2011-08-17
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (3.2 Å)
Cite:Identification and structure-activity relationship of 2-morpholino 6-(3-hydroxyphenyl) pyrimidines, a class of potent and selective PI3 kinase inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
7JIT
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BU of 7jit by Molmil
The crystal structure of Papain-Like Protease of SARS CoV-2 , C111S mutant, in complex with PLP_Snyder495 inhibitor
Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 5-[(carbamoylcarbamoyl)amino]-2-methyl-N-[(1R)-1-(naphthalen-1-yl)ethyl]benzamide, ACETATE ION, ...
Authors:Osipiuk, J, Tesar, C, Endres, M, Lisnyak, V, Maki, S, Taylor, C, Zhang, Y, Zhou, Z, Azizi, S.A, Jones, K, Kathayat, R, Snyder, S.A, Dickinson, B.C, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID)
Deposit date:2020-07-23
Release date:2020-08-05
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Structure of papain-like protease from SARS-CoV-2 and its complexes with non-covalent inhibitors.
Nat Commun, 12, 2021

 

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