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1OH1
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BU of 1oh1 by Molmil
Solution structure of staphostatin A form Staphylococcus aureus confirms the discovery of a novel class of cysteine proteinase inhibitors.
Descriptor: STAPHOSTATIN A
Authors:Dubin, G, Popowicz, G, Krajewski, M, Stec, J, Bochtler, M, Potempa, J, Dubin, A, Holak, T.A.
Deposit date:2003-05-21
Release date:2003-11-20
Last modified:2011-07-13
Method:SOLUTION NMR
Cite:A Novel Class of Cysteine Protease Inhibitors: Solution Structure of Staphostatin a from Staphylococcus Aureus
Biochemistry, 42, 2003
2VID
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BU of 2vid by Molmil
Serine protease SplB from Staphylococcus aureus at 1.8A resolution
Descriptor: SERINE PROTEASE SPLB
Authors:Dubin, G, Stec-Niemczyk, J, Kisielewska, M, Pustelny, K, Popowicz, G.M, Bista, M, Kantyka, T, Boulware, K.T, Stennicke, H.R, Czarna, A, Phopaisarn, M, Daugherty, P.S, Thogersen, I.B, Enghild, J.J, Thornberry, N, Dubin, A, Potempa, J.
Deposit date:2007-11-30
Release date:2008-05-13
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Enzymatic Activity of the Staphylococcus Aureus Splb Serine Protease is Induced by Substrates Containing the Sequence Trp-Glu-Leu-Gln.
J.Mol.Biol., 379, 2008
5O12
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BU of 5o12 by Molmil
Crystal structure of PIM1 kinase in complex with small-molecule inhibitor
Descriptor: (5E)-5-(quinolin-6-ylmethylidene)-2-[(thiophen-2-ylmethyl)amino]-1,3-thiazol-4(5H)-one, IMIDAZOLE, Serine/threonine-protein kinase pim-1
Authors:Dubin, G, Bogusz, J.
Deposit date:2017-05-17
Release date:2017-11-01
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Structural analysis of PIM1 kinase complexes with ATP-competitive inhibitors.
Sci Rep, 7, 2017
5O13
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BU of 5o13 by Molmil
Crystal structure of PIM1 kinase in complex with small-molecule inhibitor
Descriptor: (3~{E})-5-chloranyl-3-[[5-[3-[(4-methyl-1,4-diazepan-1-yl)carbonyl]phenyl]furan-2-yl]methylidene]-1~{H}-indol-2-one, CHLORIDE ION, IMIDAZOLE, ...
Authors:Dubin, G, Bogusz, J.
Deposit date:2017-05-17
Release date:2017-11-01
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.44 Å)
Cite:Structural analysis of PIM1 kinase complexes with ATP-competitive inhibitors.
Sci Rep, 7, 2017
4MVN
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BU of 4mvn by Molmil
Crystal structure of the staphylococcal serine protease SplA in complex with a specific phosphonate inhibitor
Descriptor: Serine protease splA, [(1S)-1-{[(benzyloxy)carbonyl]amino}-2-phenylethyl]phosphonic acid
Authors:Zdzalik, M, Burchacka, E, Niemczyk, J.S, Pustelny, K, Popowicz, G.M, Wladyka, B, Dubin, A, Potempa, J, Sienczyk, M, Dubin, G, Oleksyszyn, J.
Deposit date:2013-09-24
Release date:2014-01-22
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Development and binding characteristics of phosphonate inhibitors of SplA protease from Staphylococcus aureus.
Protein Sci., 23, 2014
3UFA
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BU of 3ufa by Molmil
Crystal structure of the staphylococcal serine protease SplA in complex with a specific phosphonate inhibitor
Descriptor: CHLORIDE ION, N-(3-carboxypropanoyl)-L-valyl-N-[(1S)-2-phenyl-1-phosphonoethyl]-L-prolinamide, Serine protease splA
Authors:Zdzalik, M, Pietrusewicz, E, Pustelny, K, Stec-Niemczyk, J, Popowicz, G.M, Potempa, J, Oleksyszyn, J, Dubin, G.
Deposit date:2011-10-31
Release date:2013-01-23
Last modified:2014-03-05
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Development and binding characteristics of phosphonate inhibitors of SplA protease from Staphylococcus aureus.
Protein Sci., 23, 2014
2AS9
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BU of 2as9 by Molmil
Functional and structural characterization of Spl proteases from staphylococcus aureus
Descriptor: ZINC ION, serine protease
Authors:Popowicz, G.M, Dubin, G, Stec-Niemczyk, J, Czarny, A, Dubin, A, Potempa, J, Holak, T.A.
Deposit date:2005-08-23
Release date:2005-09-06
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Functional and Structural Characterization of Spl Proteases from Staphylococcus aureus
J.Mol.Biol., 358, 2006
7QRC
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BU of 7qrc by Molmil
X-ray structure of Trypanosoma cruzi PEX14 in complex with a PEX5-PEX14 PPI inhibitor
Descriptor: GLYCEROL, Peroxin-14, ~{N}-(5-ethyl-6-oxidanylidene-benzo[b][1,4]benzothiazepin-2-yl)-2-(4-fluorophenyl)ethanamide
Authors:Napolitano, V, Popowicz, G.M, Dawidowski, M, Dubin, G.
Deposit date:2022-01-10
Release date:2022-11-23
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.18 Å)
Cite:Structure-based design, synthesis and evaluation of a novel family of PEX5-PEX14 interaction inhibitors against Trypanosoma.
Eur.J.Med.Chem., 243, 2022
7Z35
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BU of 7z35 by Molmil
Crystal structure of PEX13 SH3 domain of Trypanosoma cruzi
Descriptor: Putative peroxin 13
Authors:Sonani, R.R, Dubin, G.
Deposit date:2022-03-01
Release date:2023-03-22
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Crystal structure of PEX13 SH3 domain of Trypanosoma cruzi
To Be Published
7Z1G
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BU of 7z1g by Molmil
Crystal structure of nonphosphorylated (Tyr216) GSK3b in complex with CX-4945
Descriptor: 5-[(3-chlorophenyl)amino]benzo[c][2,6]naphthyridine-8-carboxylic acid, Glycogen synthase kinase-3 beta, IMIDAZOLE, ...
Authors:Grygier, P, Pustelny, K, Dubin, G, Czarna, A.
Deposit date:2022-02-24
Release date:2023-03-08
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.85 Å)
Cite:Crystal structure of nonphosphorylated (Tyr216) GSK3b kinase in complex with CX-4945
To Be Published
7Z1F
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BU of 7z1f by Molmil
Crystal structure of GSK3b in complex with CX-4945
Descriptor: 5-[(3-chlorophenyl)amino]benzo[c][2,6]naphthyridine-8-carboxylic acid, Glycogen synthase kinase-3 beta, IMIDAZOLE, ...
Authors:Grygier, P, Pustelny, K, Dubin, G, Czarna, A.
Deposit date:2022-02-24
Release date:2023-03-08
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (3 Å)
Cite:Crystal structure of phosphorylated (Tyr216) GSK3b kinase in complex with CX-4945
To Be Published
7Z5N
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BU of 7z5n by Molmil
Crystal structure of DYRK1A in complex with CX-4945
Descriptor: 1,2-ETHANEDIOL, 5-[(3-chlorophenyl)amino]benzo[c][2,6]naphthyridine-8-carboxylic acid, DI(HYDROXYETHYL)ETHER, ...
Authors:Pustelny, K, Grygier, P, Golik, P, Dubin, G, Czarna, A.
Deposit date:2022-03-09
Release date:2023-03-22
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.77 Å)
Cite:Crystal structure DYRK1A in complex with CX-4945
To Be Published
2W7U
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BU of 2w7u by Molmil
SplA serine protease of Staphylococcus aureus (2.4A)
Descriptor: SERINE PROTEASE SPLA
Authors:Stec-Niemczyka, J, Pustelny, K, Kisielewska, M, Bista, M, Boulware, K.T, Stennicke, H.R, Thogersen, I.B, Daugherty, P.S, Enghild, J.J, Popowicz, G.M, Dubin, A, Potempa, J, Dubin, G.
Deposit date:2008-12-30
Release date:2010-03-31
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.43 Å)
Cite:Structural and Functional Characterization of Spla, an Exclusively Specific Protease of Staphylococcus Aureus.
Biochem.J., 419, 2009
2W7S
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BU of 2w7s by Molmil
SplA serine protease of Staphylococcus aureus (1.8A)
Descriptor: SERINE PROTEASE SPLA
Authors:Stec-Niemczyka, J, Pustelny, K, Kisielewska, M, Bista, M, Boulware, K.T, Stennicke, H.R, Thogersen, I.B, Daugherty, P.S, Enghild, J.J, Popowicz, G.M, Dubin, A, Potempa, J, Dubin, G.
Deposit date:2008-12-30
Release date:2010-03-31
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Structural and Functional Characterization of Spla, an Exclusively Specific Protease of Staphylococcus Aureus
Biochem.J., 419, 2009
8GGD
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BU of 8ggd by Molmil
Structure of Trypanosoma (MDH)4-Pex5, close conformation
Descriptor: Peroxisome targeting signal 1 receptor, malate dehydrogenase
Authors:Sonani, R.R, Artur, B, Jemiola-Rzeminska, M, Lipinski, O, Patel, S.N, Sood, T, Dubin, G.
Deposit date:2023-03-08
Release date:2024-03-27
Method:ELECTRON MICROSCOPY (3.33 Å)
Cite:Structure of Trypanosoma (MDH)4-Pex5, close conformation
To Be Published
8GGH
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BU of 8ggh by Molmil
Structure of Trypanosoma (MDH)4-PEX5, distal conformation
Descriptor: Peroxisome targeting signal 1 receptor, malate dehydrogenase
Authors:Sonani, R.R, Artur, B, Jemiola-Rzeminska, M, Lipinski, O, Patel, S.N, Sood, T, Dubin, G.
Deposit date:2023-03-08
Release date:2024-03-27
Method:ELECTRON MICROSCOPY (3.29 Å)
Cite:Structure of Trypanosoma (MDH)4-PEX5, distal conformation
To Be Published
8GH2
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BU of 8gh2 by Molmil
Structure of Trypanosoma (MDH)4-(Pex5)2, close conformation
Descriptor: Peroxisome targeting signal 1 receptor, malate dehydrogenase
Authors:Sonani, R.R, Artur, B, Jemiola-Rzeminska, M, Lipinski, O, Patel, S.N, Sood, T, Dubin, G.
Deposit date:2023-03-09
Release date:2024-03-27
Method:ELECTRON MICROSCOPY (3.66 Å)
Cite:Structure of Trypanosoma (MDH)4-(Pex5)2, close conformation
To Be Published
8GH3
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BU of 8gh3 by Molmil
Structure of Trypanosoma (MDH)4-(Pex5)2, distal conformation
Descriptor: Peroxisome targeting signal 1 receptor, malate dehydrogenase
Authors:Sonani, R.R, Artur, B, Jemiola-Rzeminska, M, Lipinski, O, Patel, S.N, Sood, T, Dubin, G.
Deposit date:2023-03-09
Release date:2024-03-27
Method:ELECTRON MICROSCOPY (3.53 Å)
Cite:Structure of Trypanosoma (MDH)4-(Pex5)2, distal conformation
To Be Published
8GI0
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BU of 8gi0 by Molmil
Structure of Trypanosoma docking complex
Descriptor: Peroxisomal membrane protein PEX14, Peroxisome targeting signal 1 receptor, malate dehydrogenase
Authors:Sonani, R.R, Artur, B, Jemiola-Rzeminska, M, Lipinski, O, Patel, S.N, Sood, T, Dubin, G.
Deposit date:2023-03-13
Release date:2024-03-27
Method:ELECTRON MICROSCOPY (3.5 Å)
Cite:Structure of Trypanosoma docking complex
To Be Published
6YCR
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BU of 6ycr by Molmil
Structure of human PD-L1 in complex with inhibitor
Descriptor: FFIVIRDRVFR(CCS)G(NH2), Programmed cell death 1 ligand 1
Authors:Magiera-Mularz, K, Grudnik, P, Kuska, K, Holak, T.A, Dubin, G.
Deposit date:2020-03-18
Release date:2021-02-03
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.54 Å)
Cite:Macrocyclic Peptide Inhibitor of PD-1/PD-L1 Immune Checkpoint
Adv. Ther., 2020
4K1T
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BU of 4k1t by Molmil
Gly-Ser-SplB protease from Staphylococcus aureus at 1.60 A resolution
Descriptor: CHLORIDE ION, SULFATE ION, Serine protease SplB, ...
Authors:Zdzalik, M, Pustelny, K, Stec-Niemczyk, J, Cichon, P, Czarna, A, Popowicz, G, Drag, M, Wladyka, B, Potempa, J, Dubin, A, Dubin, G.
Deposit date:2013-04-05
Release date:2014-04-16
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Staphylococcal SplB Serine Protease Utilizes a Novel Molecular Mechanism of Activation.
J.Biol.Chem., 289, 2014
4K1S
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BU of 4k1s by Molmil
Gly-Ser-SplB protease from Staphylococcus aureus at 1.96 A resolution
Descriptor: Serine protease SplB
Authors:Zdzalik, M, Pustelny, K, Stec-Niemczyk, J, Cichon, P, Czarna, A, Popowicz, G, Drag, M, Wladyka, B, Potempa, J, Dubin, A, Dubin, G.
Deposit date:2013-04-05
Release date:2014-04-16
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (1.96 Å)
Cite:Staphylococcal SplB Serine Protease Utilizes a Novel Molecular Mechanism of Activation.
J.Biol.Chem., 289, 2014
6GVX
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BU of 6gvx by Molmil
Crystal structure of Maternal Embryonic Leucine Zipper Kinase (MELK) in complex with dorsomorphin (Compound C)
Descriptor: 1,2-ETHANEDIOL, 6-[4-(2-piperidin-1-ylethoxy)phenyl]-3-pyridin-4-ylpyrazolo[1,5-a]pyrimidine, Maternal embryonic leucine zipper kinase
Authors:Golik, P, Rembacz, K.P, Zrubek, K, Romanowska, M, Bugusz, J, Wladyka, B, Dubin, G.
Deposit date:2018-06-21
Release date:2019-05-29
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.24 Å)
Cite:Crystal structure of Maternal Embryonic Leucine Zipper Kinase (MELK) in complex with dorsomorphin (Compound C).
Arch.Biochem.Biophys., 671, 2019
6RT2
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BU of 6rt2 by Molmil
Crystal structure of Trypanosoma Brucei PEX14 N-terminal domain in complex with small molecules designed to investigate the water envelope
Descriptor: (3~{S})-3-[[1-(2-hydroxyethyl)-5-[(4-methoxynaphthalen-1-yl)methyl]-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-3-yl]carbonylamino]-3-phenyl-propanoic acid, BETA-MERCAPTOETHANOL, Peroxin 14, ...
Authors:Napolitano, V, Ratkova, E.L, Dawidowski, M, Dubin, G, Fino, R, Popowicz, G, Sattler, M, Tetko, I.V.
Deposit date:2019-05-22
Release date:2020-04-08
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:Water envelope has a critical impact on the design of protein-protein interaction inhibitors.
Chem.Commun.(Camb.), 56, 2020
4INK
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BU of 4ink by Molmil
Crystal structure of SplD protease from Staphylococcus aureus at 1.56 A resolution
Descriptor: Serine protease SplD
Authors:Zdzalik, M, Kalinska, M, Cichon, P, Wysocka, M, Stec-Niemczyk, J, Stennicke, H.R, Jabaiah, A, Markiewicz, M, Wladyka, B, Daugherty, P.S, Lesner, A, Rolka, K, Dubin, A, Potempa, J, Dubin, G.
Deposit date:2013-01-04
Release date:2013-10-30
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.56 Å)
Cite:Biochemical and Structural Characterization of SplD Protease from Staphylococcus aureus.
Plos One, 8, 2013

 

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