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PDB: 464 results

4BDJ
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Fragment-based screening identifies a new area for inhibitor binding to checkpoint kinase 2 (CHK2)
Descriptor: 3-cyclopropyl-4-(furan-2-yl)-1H-pyrazolo[3,4-b]pyridine, CHECKPOINT KINASE 2, NITRATE ION
Authors:Silva-Santisteban, M.C, Westwood, I.M, Boxall, K, Brown, N, Peacock, S, McAndrew, C, Barrie, E, Richards, M, Mirza, A, Oliver, A.W, Burke, R, Hoelder, S, Jones, K, Aherne, G.W, Blagg, J, Collins, I, Garrett, M.D, van Montfort, R.L.M.
Deposit date:2012-10-05
Release date:2013-06-26
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (3.01 Å)
Cite:Fragment-Based Screening Maps Inhibitor Interactions in the ATP-Binding Site of Checkpoint Kinase 2.
Plos One, 8, 2013
4BDA
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BU of 4bda by Molmil
Fragment-based screening identifies a new area for inhibitor binding to checkpoint kinase 2 (CHK2)
Descriptor: 1,2-ETHANEDIOL, 3,4-dihydro[1,2,4]triazolo[1,5-a][3,1]benzimidazol-9-ium, CHLORIDE ION, ...
Authors:Silva-Santisteban, M.C, Westwood, I.M, Boxall, K, Brown, N, Peacock, S, McAndrew, C, Barrie, E, Richards, M, Mirza, A, Oliver, A.W, Burke, R, Hoelder, S, Jones, K, Aherne, G.W, Blagg, J, Collins, I, Garrett, M.D, van Montfort, R.L.M.
Deposit date:2012-10-05
Release date:2013-06-26
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Fragment-Based Screening Maps Inhibitor Interactions in the ATP-Binding Site of Checkpoint Kinase 2.
Plos One, 8, 2013
4BDG
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BU of 4bdg by Molmil
Fragment-based screening identifies a new area for inhibitor binding to checkpoint kinase 2 (CHK2)
Descriptor: 1,2-ETHANEDIOL, 3-(PYRIDIN-3-YL)-1H-PYRAZOL-5-AMINE, CHLORIDE ION, ...
Authors:Silva-Santisteban, M.C, Westwood, I.M, Boxall, K, Brown, N, Peacock, S, McAndrew, C, Barrie, E, Richards, M, Mirza, A, Oliver, A.W, Burke, R, Hoelder, S, Jones, K, Aherne, G.W, Blagg, J, Collins, I, Garrett, M.D, van Montfort, R.L.M.
Deposit date:2012-10-05
Release date:2013-06-26
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.84 Å)
Cite:Fragment-Based Screening Maps Inhibitor Interactions in the ATP-Binding Site of Checkpoint Kinase 2.
Plos One, 8, 2013
4A9U
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BU of 4a9u by Molmil
CRYSTAL STRUCTURE OF HUMAN CHK2 IN COMPLEX WITH BENZIMIDAZOLE CARBOXAMIDE INHIBITOR
Descriptor: 1,2-ETHANEDIOL, 2-{4-[(1-BENZYLPIPERIDIN-4-YL)METHOXY]PHENYL}-1H-BENZIMIDAZOLE-6-CARBOXAMIDE, CHLORIDE ION, ...
Authors:Matijssen, C, Silva-Santisteban, M.C, Westwood, I.M, Siddique, S, Choi, V, Sheldrake, P, van Montfort, R.L.M, Blagg, J.
Deposit date:2011-11-28
Release date:2012-10-10
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.48 Å)
Cite:Benzimidazole Inhibitors of the Protein Kinase Chk2: Clarification of the Binding Mode by Flexible Side Chain Docking and Protein-Ligand Crystallography
Bioorg.Med.Chem., 20, 2012
4TNM
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BU of 4tnm by Molmil
Crystal structure of Arabidopsis importin-alpha3 armadillo repeat domain
Descriptor: Importin subunit alpha
Authors:Wirthmueller, L, Banfield, M.
Deposit date:2014-06-04
Release date:2014-10-08
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Probing formation of cargo/importin-alpha transport complexes in plant cells using a pathogen effector.
Plant J., 81, 2015
4BDC
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BU of 4bdc by Molmil
Fragment-based screening identifies a new area for inhibitor binding to checkpoint kinase 2 (CHK2)
Descriptor: 1,2-ETHANEDIOL, CHLORIDE ION, N-(furan-2-ylmethyl)quinoxaline-6-carboxamide, ...
Authors:Silva-Santisteban, M.C, Westwood, I.M, Boxall, K, Brown, N, Peacock, S, McAndrew, C, Barrie, E, Richards, M, Mirza, A, Oliver, A.W, Burke, R, Hoelder, S, Jones, K, Aherne, G.W, Blagg, J, Collins, I, Garrett, M.D, van Montfort, R.L.M.
Deposit date:2012-10-05
Release date:2013-06-26
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (3 Å)
Cite:Fragment-Based Screening Maps Inhibitor Interactions in the ATP-Binding Site of Checkpoint Kinase 2.
Plos One, 8, 2013
4BDD
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BU of 4bdd by Molmil
Fragment-based screening identifies a new area for inhibitor binding to checkpoint kinase 2 (CHK2)
Descriptor: 1,2-ETHANEDIOL, 1-(TERT-BUTYL)-3-(QUINOXALIN-6-YL)UREA, NITRATE ION, ...
Authors:Silva-Santisteban, M.C, Westwood, I.M, Boxall, K, Brown, N, Peacock, S, McAndrew, C, Barrie, E, Richards, M, Mirza, A, Oliver, A.W, Burke, R, Hoelder, S, Jones, K, Aherne, G.W, Blagg, J, Collins, I, Garrett, M.D, van Montfort, R.L.M.
Deposit date:2012-10-05
Release date:2013-06-26
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.67 Å)
Cite:Fragment-Based Screening Maps Inhibitor Interactions in the ATP-Binding Site of Checkpoint Kinase 2.
Plos One, 8, 2013
4BDE
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BU of 4bde by Molmil
Fragment-based screening identifies a new area for inhibitor binding to checkpoint kinase 2 (CHK2)
Descriptor: 1,2-ETHANEDIOL, 6-METHYLQUINAZOLIN-4-AMINE, NITRATE ION, ...
Authors:Silva-Santisteban, M.C, Westwood, I.M, Boxall, K, Brown, N, Peacock, S, McAndrew, C, Barrie, E, Richards, M, Mirza, A, Oliver, A.W, Burke, R, Hoelder, S, Jones, K, Aherne, G.W, Blagg, J, Collins, I, Garrett, M.D, van Montfort, R.L.M.
Deposit date:2012-10-05
Release date:2013-06-26
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.55 Å)
Cite:Fragment-Based Screening Maps Inhibitor Interactions in the ATP-Binding Site of Checkpoint Kinase 2.
Plos One, 8, 2013
4A9R
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BU of 4a9r by Molmil
CRYSTAL STRUCTURE OF HUMAN CHK2 IN COMPLEX WITH BENZIMIDAZOLE CARBOXAMIDE INHIBITOR
Descriptor: 1,2-ETHANEDIOL, 2-[4-(4-CHLOROPHENOXY)PHENYL]-1H-BENZIMIDAZOLE-6-CARBOXAMIDE, NITRATE ION, ...
Authors:Matijssen, C, Silva-Santisteban, M.C, Westwood, I.M, Siddique, S, Choi, V, Sheldrake, P, van Montfort, R.L.M, Blagg, J.
Deposit date:2011-11-28
Release date:2012-10-10
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.85 Å)
Cite:Benzimidazole Inhibitors of the Protein Kinase Chk2: Clarification of the Binding Mode by Flexible Side Chain Docking and Protein-Ligand Crystallography
Bioorg.Med.Chem., 20, 2012
4A9T
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BU of 4a9t by Molmil
CRYSTAL STRUCTURE OF HUMAN CHK2 IN COMPLEX WITH BENZIMIDAZOLE CARBOXAMIDE INHIBITOR
Descriptor: 1,2-ETHANEDIOL, 2-(4-{[1-(4-CHLOROBENZYL)PIPERIDIN-4-YL]METHOXY}PHENYL)-1H-BENZIMIDAZOLE-5-CARBOXAMIDE, NITRATE ION, ...
Authors:Matijssen, C, Silva-Santisteban, M.C, Westwood, I.M, Siddique, S, Choi, V, Sheldrake, P, van Montfort, R.L.M, Blagg, J.
Deposit date:2011-11-28
Release date:2012-10-10
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Benzimidazole Inhibitors of the Protein Kinase Chk2: Clarification of the Binding Mode by Flexible Side Chain Docking and Protein-Ligand Crystallography.
Bioorg.Med.Chem., 20, 2012
4UQF
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BU of 4uqf by Molmil
CRYSTAL STRUCTURE OF LISTERIA MONOCYTOGENES GTP CYCLOHYDROLASE I
Descriptor: GTP cyclohydrolase 1
Authors:Schuessler, S, Perbandt, M, Fischer, M, Graewert, T.
Deposit date:2014-06-23
Release date:2015-07-01
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Structure of GTP cyclohydrolase I from Listeria monocytogenes, a potential anti-infective drug target.
Acta Crystallogr.,Sect.F, 75, 2019
4BDF
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BU of 4bdf by Molmil
Fragment-based screening identifies a new area for inhibitor binding to checkpoint kinase 2 (CHK2)
Descriptor: 1,2-ETHANEDIOL, 5-METHYL-3-PHENYL-1H-PYRAZOLE, NITRATE ION, ...
Authors:Silva-Santisteban, M.C, Westwood, I.M, Boxall, K, Brown, N, Peacock, S, McAndrew, C, Barrie, E, Richards, M, Mirza, A, Oliver, A.W, Burke, R, Hoelder, S, Jones, K, Aherne, G.W, Blagg, J, Collins, I, Garrett, M.D, van Montfort, R.L.M.
Deposit date:2012-10-05
Release date:2013-06-26
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Fragment-Based Screening Maps Inhibitor Interactions in the ATP-Binding Site of Checkpoint Kinase 2.
Plos One, 8, 2013
2XMV
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BU of 2xmv by Molmil
Copper chaperone Atx1 from Synechocystis PCC6803 (Cu1, trimeric form, His61Tyr mutant)
Descriptor: COPPER (I) ION, SSR2857 PROTEIN
Authors:Badarau, A, Firbank, S.J, McCarthy, A.A, Banfield, M.J, Dennison, C.
Deposit date:2010-07-29
Release date:2010-08-18
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Visualizing the Metal-Binding Versatility of Copper Trafficking Sites .
Biochemistry, 49, 2010
4BDH
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BU of 4bdh by Molmil
Fragment-based screening identifies a new area for inhibitor binding to checkpoint kinase 2 (CHK2)
Descriptor: 1,2-ETHANEDIOL, 3-METHYL-4-(THIOPHEN-2-YL)-1H-PYRAZOL-5-AMINE, CHLORIDE ION, ...
Authors:Silva-Santisteban, M.C, Westwood, I.M, Boxall, K, Brown, N, Peacock, S, McAndrew, C, Barrie, E, Richards, M, Mirza, A, Oliver, A.W, Burke, R, Hoelder, S, Jones, K, Aherne, G.W, Blagg, J, Collins, I, Garrett, M.D, van Montfort, R.L.M.
Deposit date:2012-10-05
Release date:2013-06-26
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Fragment-Based Screening Maps Inhibitor Interactions in the ATP-Binding Site of Checkpoint Kinase 2.
Plos One, 8, 2013
2JKW
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BU of 2jkw by Molmil
Pseudoazurin M16F
Descriptor: COPPER (II) ION, PSEUDOAZURIN
Authors:Yanagisawa, S, Crowley, P.B, Firbank, S.J, Lawler, A.T, Hunter, D.M, McFarlane, W, Li, C, Kohzuma, T, Banfield, M.J, Dennison, C.
Deposit date:2008-09-01
Release date:2008-11-04
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Pi-Interaction Tuning of the Active Site Properties of Metalloproteins.
J.Am.Chem.Soc., 130, 2008
1P7W
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BU of 1p7w by Molmil
Crystal structure of the complex of Proteinase K with a designed heptapeptide inhibitor Pro-Ala-Pro-Phe-Ala-Ser-Ala at atomic resolution
Descriptor: CALCIUM ION, NITRATE ION, inhibitor peptide, ...
Authors:Bilgrami, S, Perbandt, M, Chandra, V, Banumathi, S, Kaur, P, Betzel, C, Singh, T.P.
Deposit date:2003-05-06
Release date:2004-05-18
Last modified:2024-11-06
Method:X-RAY DIFFRACTION (1.02 Å)
Cite:Crystal structure of the complex of Proteinase K with heptapeptide inhibitor Pro-Ala-Pro-Phe-Ala-Ser-Ala at atomic resolution
To be published
1P7V
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BU of 1p7v by Molmil
Structure of a complex formed between Proteinase K and a designed heptapeptide inhibitor Pro-Ala-Pro-Phe-Ala-Ala-Ala at atomic resolution
Descriptor: CALCIUM ION, NITRATE ION, inhibitor peptide, ...
Authors:Bilgrami, S, Kaur, P, Chandra, V, Banumathi, S, Perbandt, M, Betzel, C, Singh, T.P.
Deposit date:2003-05-06
Release date:2004-05-18
Last modified:2024-10-30
Method:X-RAY DIFFRACTION (1.08 Å)
Cite:Structure of a complex formed between Proteinase K and a designed heptapeptide inhibitor Pro-Ala-Pro-Phe-Ala-Ala-Ala at atomic resolution
To be published
2XMK
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BU of 2xmk by Molmil
Visualising the Metal-binding Versatility of Copper Trafficking Sites: Atx1 side-to-side (anaerobic)
Descriptor: CHLORIDE ION, COPPER (II) ION, SODIUM ION, ...
Authors:Badarau, A, Firbank, S.J, McCarthy, A.A, Banfield, M.J, Dennison, C.
Deposit date:2010-07-28
Release date:2010-08-25
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.35 Å)
Cite:Visualizing the Metal-Binding Versatility of Copper Trafficking Sites .
Biochemistry, 49, 2010
6YNQ
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BU of 6ynq by Molmil
Structure of SARS-CoV-2 Main Protease bound to 2-Methyl-1-tetralone.
Descriptor: (2~{S})-2-methyl-3,4-dihydro-2~{H}-naphthalen-1-one, 3C-like proteinase, CHLORIDE ION, ...
Authors:Guenther, S, Reinke, P, Oberthuer, D, Yefanov, O, Gelisio, L, Ginn, H, Lieske, J, Domaracky, M, Brehm, W, Rahmani Mashour, A, White, T.A, Knoska, J, Pena Esperanza, G, Koua, F, Tolstikova, A, Groessler, M, Fischer, P, Hennicke, V, Fleckenstein, H, Trost, F, Galchenkova, M, Gevorkov, Y, Li, C, Awel, S, Paulraj, L.X, Ullah, N, Falke, S, Alves Franca, B, Schwinzer, M, Brognaro, H, Werner, N, Perbandt, M, Tidow, H, Seychell, B, Beck, T, Meier, S, Doyle, J.J, Giseler, H, Melo, D, Dunkel, I, Lane, T.J, Peck, A, Saouane, S, Hakanpaeae, J, Meyer, J, Noei, H, Gribbon, P, Ellinger, B, Kuzikov, M, Wolf, M, Zhang, L, Ehrt, C, Pletzer-Zelgert, J, Wollenhaupt, J, Feiler, C, Weiss, M, Schulz, E.C, Mehrabi, P, Norton-Baker, B, Schmidt, C, Lorenzen, K, Schubert, R, Han, H, Chari, A, Fernandez Garcia, Y, Turk, D, Hilgenfeld, R, Rarey, M, Zaliani, A, Chapman, H.N, Pearson, A, Betzel, C, Meents, A.
Deposit date:2020-04-14
Release date:2020-04-29
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease.
Science, 372, 2021
6YVF
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BU of 6yvf by Molmil
Structure of SARS-CoV-2 Main Protease bound to AZD6482.
Descriptor: 2-[[(1R)-1-(7-methyl-2-morpholin-4-yl-4-oxidanylidene-pyrido[1,2-a]pyrimidin-9-yl)ethyl]amino]benzoic acid, 3C-like proteinase, CALCIUM ION, ...
Authors:Guenther, S, Reinke, P, Oberthuer, D, Yefanov, O, Gelisio, L, Ginn, H, Lieske, J, Domaracky, M, Brehm, W, Rahmani Mashour, A, White, T.A, Knoska, J, Pena Esperanza, G, Koua, F, Tolstikova, A, Groessler, M, Fischer, P, Hennicke, V, Fleckenstein, H, Trost, F, Galchenkova, M, Gevorkov, Y, Li, C, Awel, S, Paulraj, L.X, Ullah, N, Falke, S, Alves Franca, B, Schwinzer, M, Brognaro, H, Werner, N, Perbandt, M, Tidow, H, Seychell, B, Beck, T, Meier, S, Doyle, J.J, Giseler, H, Melo, D, Dunkel, I, Lane, T.J, Peck, A, Saouane, S, Hakanpaeae, J, Meyer, J, Noei, H, Gribbon, P, Ellinger, B, Kuzikov, M, Wolf, M, Zhang, L, Ehrt, C, Pletzer-Zelgert, J, Wollenhaupt, J, Feiler, C, Weiss, M, Schulz, E.C, Mehrabi, P, Norton-Baker, B, Schmidt, C, Lorenzen, K, Schubert, R, Han, H, Chari, A, Fernandez Garcia, Y, Turk, D, Hilgenfeld, R, Rarey, M, Zaliani, A, Chapman, H.N, Pearson, A, Betzel, C, Meents, A.
Deposit date:2020-04-28
Release date:2020-05-20
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease.
Science, 372, 2021
2XMJ
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BU of 2xmj by Molmil
Visualising the Metal-binding Versatility of Copper Trafficking Sites: Atx1 side-to-side (aerobic)
Descriptor: CHLORIDE ION, COPPER (II) ION, SODIUM ION, ...
Authors:Badarau, A, Firbank, S.J, McCarthy, A.A, Banfield, M.J, Dennison, C.
Deposit date:2010-07-28
Release date:2010-08-25
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (1.08 Å)
Cite:Visualizing the Metal-Binding Versatility of Copper Trafficking Sites .
Biochemistry, 49, 2010
6NAQ
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BU of 6naq by Molmil
Crystal structure of Neisseria meningitidis ClpP protease in Apo form
Descriptor: ATP-dependent Clp protease proteolytic subunit, POTASSIUM ION
Authors:Houry, W.A, Mabanglo, M.F, Pai, E.F, Eger, B.T, Bryson, S.
Deposit date:2018-12-06
Release date:2019-11-13
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.022 Å)
Cite:ClpP protease activation results from the reorganization of the electrostatic interaction networks at the entrance pores.
Commun Biol, 2, 2019
2XMT
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BU of 2xmt by Molmil
Copper chaperone Atx1 from Synechocystis PCC6803 (Cu1 form)
Descriptor: COPPER (I) ION, SSR2857 PROTEIN
Authors:Badarau, A, Firbank, S.J, McCarthy, A.A, Banfield, M.J, Dennison, C.
Deposit date:2010-07-29
Release date:2010-08-18
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Visualizing the Metal-Binding Versatility of Copper Trafficking Sites .
Biochemistry, 49, 2010
2XMU
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BU of 2xmu by Molmil
Copper chaperone Atx1 from Synechocystis PCC6803 (Cu2 form)
Descriptor: COPPER (I) ION, SSR2857 PROTEIN
Authors:Badarau, A, Firbank, S.J, McCarthy, A.A, Banfield, M.J, Dennison, C.
Deposit date:2010-07-29
Release date:2010-08-18
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Visualizing the Metal-Binding Versatility of Copper Trafficking Sites .
Biochemistry, 49, 2010
2XMM
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BU of 2xmm by Molmil
Visualising the Metal-binding Versatility of Copper Trafficking Sites: H61Y Atx1 side-to-side
Descriptor: CHLORIDE ION, COPPER (II) ION, SODIUM ION, ...
Authors:Badarau, A, Firbank, S.J, McCarthy, A.A, Banfield, M.J, Dennison, C.
Deposit date:2010-07-28
Release date:2010-08-25
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Visualizing the Metal-Binding Versatility of Copper Trafficking Sites .
Biochemistry, 49, 2010

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