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5JOH
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BU of 5joh by Molmil
CRYSTAL STRUCTURE OF CSN5(2-257) IN COMPLEX WITH CNS5i-1b
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, 2'-chloro-6-[(5S,6S)-6-hydroxy-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-5-yl][1,1'-biphenyl]-3-carbonitrile, COP9 signalosome complex subunit 5, ...
Authors:Renatus, M, Wiesmann, C.
Deposit date:2016-05-02
Release date:2016-11-02
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.99 Å)
Cite:Targeted inhibition of the COP9 signalosome for treatment of cancer.
Nat Commun, 7, 2016
4UUQ
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BU of 4uuq by Molmil
Crystal structure of human mono-glyceride lipase in complex with SAR127303
Descriptor: 4-({[(4-chlorophenyl)sulfonyl]amino}methyl)piperidine-1-carboxylic acid, MONOGLYCERIDE LIPASE
Authors:Griebel, G, Pichat, P, Beeske, S, Leroy, T, Redon, N, Francon, D, Bert, L, Even, L, Lopez-Grancha, M, Tolstykh, T, Sun, F, Yu, Q, Brittain, S, Arlt, H, He, T, Zhang, B, Wiederschain, D, Bertrand, T, Houtman, J, Rak, A, Vallee, F, Michot, N, Auge, F, Menet, V, Bergis, O.E, George, P, Avenet, P, Mikol, V, Didier, M, Escoubet, J.
Deposit date:2014-07-30
Release date:2015-01-21
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.36 Å)
Cite:Selective Blockade of the Hydrolysis of the Endocannabinoid 2-Arachidonoylglycerol Impairs Learning and Memory Performance While Producing Antinociceptive Activity in Rodents.
Sci.Rep., 5, 2015
3DKP
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BU of 3dkp by Molmil
Human DEAD-box RNA-helicase DDX52, conserved domain I in complex with ADP
Descriptor: ADENOSINE-5'-DIPHOSPHATE, GLYCEROL, MAGNESIUM ION, ...
Authors:Lehtio, L, Karlberg, T, Andersson, J, Arrowsmith, C.H, Berglund, H, Collins, R, Dahlgren, L.G, Edwards, A.M, Flodin, S, Flores, A, Graslund, S, Hammarstrom, M, Johansson, A, Johansson, I, Kotenyova, T, Moche, M, Nilsson, M.E, Nordlund, P, Nyman, T, Olesen, K, Persson, C, Sagemark, J, Thorsell, A.G, Tresaugues, L, van den Berg, S, Welin, M, Wisniewska, M, Wikstrom, M, Schueler, H, Structural Genomics Consortium (SGC)
Deposit date:2008-06-25
Release date:2008-08-12
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Comparative Structural Analysis of Human DEAD-Box RNA Helicases.
Plos One, 5, 2010
4UWL
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BU of 4uwl by Molmil
Discovery of (2S)-8-((3R)-3-Methylmorpholin-4-yl)-1-(3-methyl-2-oxo- butyl)-2-(trifluoromethyl)-3,4-dihydro-2H-pyrimido(1,2-a)pyrimidin-6- one: a Novel Potent and Selective Inhibitor of Vps34 for the Treatment of Solid Tumors
Descriptor: (8S)-2-[(3R)-3-methylmorpholin-4-yl]-9-(3-methyl-2-oxobutyl)-8-(trifluoromethyl)-6,7,8,9-tetrahydro-4H-pyrimido[1,2-a]pyrimidin-4-one, PHOSPHATIDYLINOSITOL 3-KINASE CATALYTIC SUBUNIT TYPE 3, SULFATE ION
Authors:Pasquier, B, El-Ahmad, Y, Filoche-Romme, B, Dureuil, C, Fassy, F, Abecassis, P.Y, Mathieu, M, Bertrand, T, Benard, T, Barriere, C, ElBatti, S, Letallec, J.P, Sonnefraud, V, Brollo, M, Delbarre, L, Loyau, V, Pilorge, F, Bertin, L, Richepin, P, Arigon, J, Labrosse, J.R, Clement, J, Durand, F, Combet, R, Perraut, P, Leroy, V, Gay, F, Lefrancois, D, Bretin, F, Marquette, J.P, Michot, N, Caron, A, Castell, C, Schio, L, McCort, G, Goulaouic, H, Garcia-Echeverria, C, Ronan, B.
Deposit date:2014-08-12
Release date:2014-11-26
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Discovery of (2S)-8-[(3R)-3-Methylmorpholin-4-Yl]-1-(3-Methyl-2-Oxo-Butyl)-2-(Trifluoromethyl)-3,4-Dihydro-2H-Pyrimido[1,2-A]Pyrimidin-6-One: A Novel Potent and Selective Inhibitor of Vps34 for the Treatment of Solid Tumors.
J.Med.Chem., 58, 2015
4UWK
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BU of 4uwk by Molmil
Discovery of (2S)-8-((3R)-3-Methylmorpholin-4-yl)-1-(3-methyl-2-oxo- butyl)-2-(trifluoromethyl)-3,4-dihydro-2H-pyrimido(1,2-a)pyrimidin-6- one: a Novel Potent and Selective Inhibitor of Vps34 for the Treatment of Solid Tumors
Descriptor: (2S)-1-[(5-chloro-2-thienyl)methyl]-8-[(3R,5R)-3,5-dimethylmorpholin-4-yl]-2-(trifluoromethyl)-3,4-dihydro-2H-pyrimido[1,2-a]pyrimidin-6-one, GLYCEROL, PHOSPHATIDYLINOSITOL 3-KINASE CATALYTIC SUBUNIT TYPE 3, ...
Authors:Pasquier, B, El-Ahmad, Y, Filoche-Romme, B, Dureuil, C, Fassy, F, Abecassis, P.Y, Mathieu, M, Bertrand, T, Benard, T, Barriere, C, ElBatti, S, Letallec, J.P, Sonnefraud, V, Brollo, M, Delbarre, L, Loyau, V, Pilorge, F, Bertin, L, Richepin, P, Arigon, J, Labrosse, J.R, Clement, J, Durand, F, Combet, R, Perraut, P, Leroy, V, Gay, F, Lefrancois, D, Bretin, F, Marquette, J.P, Michot, N, Caron, A, Castell, C, Schio, L, McCort, G, Goulaouic, H, Garcia-Echeverria, C, Ronan, B.
Deposit date:2014-08-12
Release date:2014-11-26
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (2.83 Å)
Cite:Discovery of (2S)-8-[(3R)-3-Methylmorpholin-4-Yl]-1-(3-Methyl-2-Oxo-Butyl)-2-(Trifluoromethyl)-3,4-Dihydro-2H-Pyrimido[1,2-A]Pyrimidin-6-One: A Novel Potent and Selective Inhibitor of Vps34 for the Treatment of Solid Tumors.
J.Med.Chem., 58, 2015
4UWH
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BU of 4uwh by Molmil
Discovery of (2S)-8-((3R)-3-Methylmorpholin-4-yl)-1-(3-methyl-2-oxo- butyl)-2-(trifluoromethyl)-3,4-dihydro-2H-pyrimido(1,2-a)pyrimidin-6- one: a Novel Potent and Selective Inhibitor of Vps34 for the Treatment of Solid Tumors
Descriptor: (8S)-9-[(2R)-2-hydroxy-2-phenylethyl]-2-(morpholin-4-yl)-8-(trifluoromethyl)-6,7,8,9-tetrahydro-4H-pyrimido[1,2-a]pyrimidin-4-one, PHOSPHATIDYLINOSITOL 3-KINASE CATALYTIC SUBUNIT TYPE 3, SODIUM ION
Authors:Pasquier, B, El-Ahmad, Y, Filoche-Romme, B, Dureuil, C, Fassy, F, Abecassis, P.Y, Mathieu, M, Bertrand, T, Benard, T, Barriere, C, ElBatti, S, Letallec, J.P, Sonnefraud, V, Brollo, M, Delbarre, L, Loyau, V, Pilorge, F, Bertin, L, Richepin, P, Arigon, J, Labrosse, J.R, Clement, J, Durand, F, Combet, R, Perraut, P, Leroy, V, Gay, F, Lefrancois, D, Bretin, F, Marquette, J.P, Michot, N, Caron, A, Castell, C, Schio, L, McCort, G, Goulaouic, H, Garcia-Echeverria, C, Ronan, B.
Deposit date:2014-08-12
Release date:2014-11-26
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (1.93 Å)
Cite:Discovery of (2S)-8-[(3R)-3-Methylmorpholin-4-Yl]-1-(3-Methyl-2-Oxo-Butyl)-2-(Trifluoromethyl)-3,4-Dihydro-2H-Pyrimido[1,2-A]Pyrimidin-6-One: A Novel Potent and Selective Inhibitor of Vps34 for the Treatment of Solid Tumors.
J.Med.Chem., 58, 2015
6TVV
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BU of 6tvv by Molmil
Crystal structure of 3'-5' RecJ exonuclease from M. Jannaschii
Descriptor: GLYCEROL, MANGANESE (II) ION, MjaRecJ
Authors:De March, M, Medagli, B, Krastanova, I, Saha, I, Pisani, F, Onesti, S.
Deposit date:2020-01-10
Release date:2021-01-27
Last modified:2024-05-15
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Crystal structure of 3'-5' RecJ exonuclease from M. Jannaschii
To Be Published
7Z2K
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BU of 7z2k by Molmil
Crystal structure of SARS-CoV-2 Main Protease in orthorhombic space group p212121
Descriptor: 3C-like proteinase nsp5, CHLORIDE ION, DIMETHYL SULFOXIDE, ...
Authors:Reinke, P.Y.A, Falke, S, Lieske, J, Ewert, W, Loboda, J, Rahmani Mashhour, A, Hauser, M, Karnicar, K, Usenik, A, Lindic, N, Lach, M, Boehler, H, Beck, T, Cox, R, Chapman, H.N, Hinrichs, W, Turk, D, Guenther, S, Meents, A.
Deposit date:2022-02-28
Release date:2023-03-22
Last modified:2024-07-31
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:SARS-CoV-2 M pro responds to oxidation by forming disulfide and NOS/SONOS bonds.
Nat Commun, 15, 2024
7PY2
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BU of 7py2 by Molmil
Structure of pathological TDP-43 filaments from ALS with FTLD
Descriptor: TAR DNA-binding protein 43
Authors:Arseni, D, Hasegawa, H, Murzin, A.G, Kametani, F, Arai, M, Yoshida, M, Falcon, B.
Deposit date:2021-10-08
Release date:2021-12-15
Last modified:2024-07-17
Method:ELECTRON MICROSCOPY (2.59 Å)
Cite:Structure of pathological TDP-43 filaments from ALS with FTLD.
Nature, 601, 2022
4WID
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BU of 4wid by Molmil
Crystal structure of the immediate-early 1 protein (IE1) at 2.31 angstrom (tetragonal form after crystal dehydration)
Descriptor: 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, RhUL123
Authors:Klingl, S, Scherer, M, Sevvana, M, Muller, Y.A, Stamminger, T.
Deposit date:2014-09-25
Release date:2014-10-29
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (2.31 Å)
Cite:Crystal Structure of Cytomegalovirus IE1 Protein Reveals Targeting of TRIM Family Member PML via Coiled-Coil Interactions.
Plos Pathog., 10, 2014
6U42
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BU of 6u42 by Molmil
Natively decorated ciliary doublet microtubule
Descriptor: DC1, DC2, DC3, ...
Authors:Ma, M, Stoyanova, M, Rademacher, G, Dutcher, S.K, Brown, A, Zhang, R.
Deposit date:2019-08-22
Release date:2019-11-13
Last modified:2020-01-08
Method:ELECTRON MICROSCOPY (3.4 Å)
Cite:Structure of the Decorated Ciliary Doublet Microtubule.
Cell, 179, 2019
4WIB
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BU of 4wib by Molmil
Crystal structure of Magnesium transporter MgtE
Descriptor: CALCIUM ION, Magnesium transporter MgtE
Authors:Takeda, H, Hattori, M, Nishizawa, T, Yamashita, K, Shah, S.T.A, Caffrey, M, Maturana, A.D, Ishitani, R, Nureki, O.
Deposit date:2014-09-25
Release date:2014-12-03
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (3.2 Å)
Cite:Structural basis for ion selectivity revealed by high-resolution crystal structure of Mg(2+) channel MgtE
Nat Commun, 5, 2014
4WIP
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BU of 4wip by Molmil
DIX domain of human Dvl2
Descriptor: PENTAETHYLENE GLYCOL, Segment polarity protein dishevelled homolog DVL-2
Authors:Fiedler, M, Bienz, M, Madrzak, J, Chin, J.W.
Deposit date:2014-09-26
Release date:2015-05-13
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (2.691 Å)
Cite:Ubiquitination of the Dishevelled DIX domain blocks its head-to-tail polymerization.
Nat Commun, 6, 2015
6ZXI
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BU of 6zxi by Molmil
Crystal Structure of the OXA-48 Carbapenem-Hydrolyzing Class D beta-Lactamase in Complex with the DBO inhibitor ANT3310
Descriptor: 1,2-ETHANEDIOL, Beta-lactamase, CARBON DIOXIDE, ...
Authors:Docquier, J.D, Pozzi, C, De Luca, F, Benvenuti, M, Mangani, S.
Deposit date:2020-07-29
Release date:2021-08-11
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Discovery of ANT3310 , a Novel Broad-Spectrum Serine beta-Lactamase Inhibitor of the Diazabicyclooctane Class, Which Strongly Potentiates Meropenem Activity against Carbapenem-Resistant Enterobacterales and Acinetobacter baumannii.
J.Med.Chem., 63, 2020
4WFJ
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BU of 4wfj by Molmil
Crystal structure of PET-degrading cutinase Cut190 S226P mutant in Ca(2+)-bound state at 1.75 angstrom resolution
Descriptor: CALCIUM ION, CHLORIDE ION, Cutinase
Authors:Miyakawa, T, Mizushima, H, Ohtsuka, J, Oda, M, Kawai, F, Tanokura, M.
Deposit date:2014-09-15
Release date:2014-12-24
Last modified:2020-01-29
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Structural basis for the Ca(2+)-enhanced thermostability and activity of PET-degrading cutinase-like enzyme from Saccharomonospora viridis AHK190.
Appl.Microbiol.Biotechnol., 99, 2015
4WFK
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BU of 4wfk by Molmil
Crystal structure of PET-degrading cutinase Cut190 S226P mutant in Ca(2+)-bound state at 2.35 angstrom resolution
Descriptor: CALCIUM ION, CHLORIDE ION, Cutinase
Authors:Miyakawa, T, Mizushima, H, Ohtsuka, J, Oda, M, Kawai, F, Tanokura, M.
Deposit date:2014-09-15
Release date:2014-12-24
Last modified:2020-01-29
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Structural basis for the Ca(2+)-enhanced thermostability and activity of PET-degrading cutinase-like enzyme from Saccharomonospora viridis AHK190.
Appl.Microbiol.Biotechnol., 99, 2015
8P45
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BU of 8p45 by Molmil
Crystal structure of human STING in complex with the agonist MD1202D
Descriptor: 9-[(1~{S},3~{R},6~{R},8~{R},9~{R},10~{R},12~{R},15~{R},17~{R},18~{R})-8-(6-aminopurin-9-yl)-9,18-bis(fluoranyl)-3,12-bis(oxidanylidene)-3,12-bis(sulfanyl)-2,4,7,11,13-pentaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.2.1.0^{6,10}]octadecan-17-yl]-1~{H}-purin-6-one, Stimulator of interferon genes protein
Authors:Klima, M, Boura, E.
Deposit date:2023-05-19
Release date:2023-12-20
Last modified:2024-04-17
Method:X-RAY DIFFRACTION (3.23 Å)
Cite:Fluorinated cGAMP analogs, which act as STING agonists and are not cleavable by poxins: Structural basis of their function.
Structure, 32, 2024
8ORV
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BU of 8orv by Molmil
Crystal structure of monkeypox virus poxin in complex with the STING agonist MD1203
Descriptor: 9-[(1~{S},6~{R},8~{R},9~{R},10~{R},15~{R},17~{R},18~{R})-8-(6-aminopurin-9-yl)-9,18-bis(fluoranyl)-3,12-bis(oxidanyl)-3,12-bis(oxidanylidene)-2,4,7,11,13-pentaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.2.1.0^{6,10}]octadecan-17-yl]-1~{H}-purin-6-one, MPXVgp165
Authors:Duchoslav, V, Klima, M, Boura, E.
Deposit date:2023-04-17
Release date:2023-12-20
Last modified:2024-04-17
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Fluorinated cGAMP analogs, which act as STING agonists and are not cleavable by poxins: Structural basis of their function.
Structure, 32, 2024
8P44
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BU of 8p44 by Molmil
Crystal structure of monkeypox virus poxin in complex with the STING agonist MD1202D
Descriptor: 9-[(1~{S},3~{R},6~{R},8~{R},9~{R},10~{R},12~{R},15~{R},17~{R},18~{R})-8-(6-aminopurin-9-yl)-9,18-bis(fluoranyl)-3,12-bis(oxidanylidene)-3,12-bis(sulfanyl)-2,4,7,11,13-pentaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.2.1.0^{6,10}]octadecan-17-yl]-1~{H}-purin-6-one, MPXVgp165
Authors:Duchoslav, V, Klima, M, Boura, E.
Deposit date:2023-05-19
Release date:2023-12-20
Last modified:2024-04-17
Method:X-RAY DIFFRACTION (1.93 Å)
Cite:Fluorinated cGAMP analogs, which act as STING agonists and are not cleavable by poxins: Structural basis of their function.
Structure, 32, 2024
6UMW
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BU of 6umw by Molmil
Crystal structure of hEphB1 bound with chlortetracycline
Descriptor: 7-CHLOROTETRACYCLINE, Ephrin type-B receptor 1
Authors:Ahmed, M, Wang, P, Sadek, H.
Deposit date:2019-10-10
Release date:2020-10-14
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.982 Å)
Cite:Identification of tetracycline combinations as EphB1 tyrosine kinase inhibitors for treatment of neuropathic pain.
Proc.Natl.Acad.Sci.USA, 118, 2021
8ORW
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BU of 8orw by Molmil
Crystal structure of human STING in complex with the agonist MD1203
Descriptor: 9-[(1~{S},6~{R},8~{R},9~{R},10~{R},15~{R},17~{R},18~{R})-8-(6-aminopurin-9-yl)-9,18-bis(fluoranyl)-3,12-bis(oxidanyl)-3,12-bis(oxidanylidene)-2,4,7,11,13-pentaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.2.1.0^{6,10}]octadecan-17-yl]-1~{H}-purin-6-one, Stimulator of interferon protein
Authors:Klima, M, Boura, E.
Deposit date:2023-04-17
Release date:2023-12-20
Last modified:2024-04-17
Method:X-RAY DIFFRACTION (2.95 Å)
Cite:Fluorinated cGAMP analogs, which act as STING agonists and are not cleavable by poxins: Structural basis of their function.
Structure, 32, 2024
4WNB
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BU of 4wnb by Molmil
Crystal structure of the ChsH1-ChsH2 complex from Mycobacterium tuberculosis bound to 3-OPC-CoA
Descriptor: 3-oxo-4-pregnene-20-carboxyl-Coenzyme A, CADMIUM ION, CALCIUM ION, ...
Authors:Guja, K.E, Yang, M, Sampson, N, Garcia-Diaz, M.
Deposit date:2014-10-11
Release date:2014-10-29
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (1.76 Å)
Cite:A Distinct MaoC-like Enoyl-CoA Hydratase Architecture Mediates Cholesterol Catabolism in Mycobacterium tuberculosis.
Acs Chem.Biol., 9, 2014
8EIR
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BU of 8eir by Molmil
SARS-CoV-2 polyprotein substrate regulates the stepwise Mpro cleavage reaction
Descriptor: 3C-like proteinase nsp5, nsp7-nsp10 of Replicase polyprotein 1a
Authors:Narwal, M, Edwards, T, Armache, J.P, Murakami, K.S.
Deposit date:2022-09-15
Release date:2023-04-26
Last modified:2024-06-19
Method:ELECTRON MICROSCOPY (2.49 Å)
Cite:SARS-CoV-2 polyprotein substrate regulates the stepwise M pro cleavage reaction.
J.Biol.Chem., 299, 2023
4WF5
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BU of 4wf5 by Molmil
Crystal structure of E.Coli DsbA soaked with compound 4
Descriptor: 1,2-ETHANEDIOL, 4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid, COPPER (II) ION, ...
Authors:Adams, L.A, Sharma, P, Mohanty, B, Ilyichova, O.V, Mulcair, M.D, Williams, M.L, Gleeson, E.C, Totsika, M, Doak, B.C, Caria, S, Rimmer, K, Shouldice, S.R, Vazirani, M, Headey, S.J, Plumb, B.R, Martin, J.L, Heras, B, Simpson, J.S, Scanlon, M.J.
Deposit date:2014-09-12
Release date:2015-01-21
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:Application of Fragment-Based Screening to the Design of Inhibitors of Escherichia coli DsbA.
Angew.Chem.Int.Ed.Engl., 54, 2015
8EKE
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BU of 8eke by Molmil
Cryo-EM structure of SARS CoV-2 Mpro WT protease
Descriptor: 3C-like proteinase nsp5
Authors:Narwal, M, Edwards, T, Armache, J.P, Murakami, K.S.
Deposit date:2022-09-20
Release date:2023-04-26
Last modified:2024-06-19
Method:ELECTRON MICROSCOPY (3.36 Å)
Cite:SARS-CoV-2 polyprotein substrate regulates the stepwise M pro cleavage reaction.
J.Biol.Chem., 299, 2023

224004

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