4A9R
 
 | | 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
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2VN3
 | | Nitrite Reductase from Alcaligenes xylosoxidans | | Descriptor: | COPPER (II) ION, DISSIMILATORY COPPER-CONTAINING NITRITE REDUCTASE, SULFATE ION, ... | | Authors: | Sato, K, Firbank, S.J, Li, C, Banfield, M.J, Dennison, C. | | Deposit date: | 2008-01-30 | | Release date: | 2008-12-23 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | The Importance of the Long Type 1 Copper-Binding Loop of Nitrite Reductase for Structure and Function.
Chemistry, 14, 2008
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4A9T
 | | 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
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2VOZ
 | | Apo FutA2 from Synechocystis PCC6803 | | Descriptor: | PERIPLASMIC IRON-BINDING PROTEIN, SULFATE ION | | Authors: | Badarau, A, Firbank, S.J, Banfield, M.J, Dennison, C. | | Deposit date: | 2008-02-25 | | Release date: | 2008-03-25 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Futa2 is a Ferric Binding Protein from Synechocystis Pcc 6803.
J.Biol.Chem., 283, 2008
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2VP1
 | | Fe-FutA2 from Synechocystis PCC6803 | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CHLORIDE ION, FE (III) ION, ... | | Authors: | Badarau, A, Firbank, S.J, Banfield, M.J, Dennison, C. | | Deposit date: | 2008-02-26 | | Release date: | 2008-03-25 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Futa2 is a Ferric Binding Protein from Synechocystis Pcc 6803.
J.Biol.Chem., 283, 2008
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4A9S
 | | CRYSTAL STRUCTURE OF HUMAN CHK2 IN COMPLEX WITH BENZIMIDAZOLE CARBOXAMIDE INHIBITOR | | Descriptor: | 2-(4-(3-HYDROXYPHENOXY)PHENYL)-1H-BENZO[D]IMIDAZOLE-5-CARBOXAMIDE, NITRATE ION, SERINE/THREONINE-PROTEIN KINASE CHK2 | | 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 (2.66 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
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2VMJ
 | | Type 1 Copper-Binding Loop of Nitrite Reductase mutant: 130- CAPEGMVPWHVVSGM-144 to 130-CTPHPFM-136 | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, DISSIMILATORY COPPER-CONTAINING NITRITE REDUCTASE, ZINC ION | | Authors: | Sato, K, Firbank, S.J, Li, C, Banfield, M.J, Dennison, C. | | Deposit date: | 2008-01-28 | | Release date: | 2008-12-23 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | The Importance of the Long Type 1 Copper-Binding Loop of Nitrite Reductase for Structure and Function.
Chemistry, 14, 2008
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4BDF
 | | 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
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9FCT
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2XMM
 | | 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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6Q76
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2XMJ
 | | 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
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4BY9
 | | The structure of the Box CD enzyme reveals regulation of rRNA methylation | | Descriptor: | 5'-R(*UP*CP*GP*CP*CP*CP*AP*UP*CP*AP*CP)-3', 50S RIBOSOMAL PROTEIN L7AE, FIBRILLARIN-LIKE RRNA/TRNA 2'-O-METHYLTRANSFERASE, ... | | Authors: | Lapinaite, A, Simon, B, Skjaerven, L, Rakwalska-Bange, M, Gabel, F, Carlomagno, T. | | Deposit date: | 2013-07-18 | | Release date: | 2013-10-09 | | Last modified: | 2024-06-19 | | Method: | SOLUTION NMR | | Cite: | The Structure of the Box C/D Enzyme Reveals Regulation of RNA Methylation.
Nature, 502, 2013
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2XMT
 | | 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
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2XMU
 | | 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
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2XMW
 | | PacS, N-terminal domain, from Synechocystis PCC6803 | | Descriptor: | CATION-TRANSPORTING ATPASE PACS, COPPER (I) ION | | 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: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Visualizing the Metal-Binding Versatility of Copper Trafficking Sites .
Biochemistry, 49, 2010
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2XMK
 | | 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
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2JKW
 | | 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
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1P7W
 | | 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: | 2023-08-16 | | 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
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4TNM
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6YNQ
 | | 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
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8R7M
 | | CTX-M14 in complex with boric acid and 1,2-diol boric ester | | Descriptor: | BORIC ACID, Beta-lactamase, GLYCEROL, ... | | Authors: | Werner, N, Prester, A, Hinrichs, W, Perbandt, M, Betzel, C. | | Deposit date: | 2023-11-26 | | Release date: | 2024-01-17 | | Last modified: | 2024-07-17 | | Method: | X-RAY DIFFRACTION (1 Å) | | Cite: | Time-resolved crystallography of boric acid binding to the active site serine of the beta-lactamase CTX-M-14 and subsequent 1,2-diol esterification.
Commun Chem, 7, 2024
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6YVF
 | | 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
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1P7V
 | | 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
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7ADW
 | | Structure of SARS-CoV-2 Main Protease bound to 2,4'-Dimethylpropiophenone. | | Descriptor: | 2-methyl-1-(4-methylphenyl)propan-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: | 2020-09-16 | | Release date: | 2020-12-02 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease.
Science, 372, 2021
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