1F58
| IGG1 FAB FRAGMENT (58.2) COMPLEX WITH 24-RESIDUE PEPTIDE (RESIDUES 308-333 OF HIV-1 GP120 (MN ISOLATE) WITH ALA TO AIB SUBSTITUTION AT POSITION 323 | Descriptor: | Envelope glycoprotein gp120, PROTEIN (IGG1 ANTIBODY 58.2 (HEAVY CHAIN)), PROTEIN (IGG1 ANTIBODY 58.2 (LIGHT CHAIN)) | Authors: | Stanfield, R.L, Cabezas, E, Satterthwait, A.C, Stura, E.A, Profy, A.T, Wilson, I.A. | Deposit date: | 1998-10-21 | Release date: | 1999-02-02 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Dual conformations for the HIV-1 gp120 V3 loop in complexes with different neutralizing fabs. Structure Fold.Des., 7, 1999
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1GKG
| Structure Determination and Rational Mutagenesis reveal binding surface of immune adherence receptor, CR1 (CD35) | Descriptor: | COMPLEMENT RECEPTOR TYPE 1 | Authors: | Smith, B.O, Mallin, R.L, Krych-Goldberg, M, Wang, X, Hauhart, R.E, Bromek, K, Uhrin, D, Atkinson, J.P, Barlow, P.N. | Deposit date: | 2001-08-14 | Release date: | 2002-04-18 | Last modified: | 2011-07-13 | Method: | SOLUTION NMR | Cite: | Structure of the C3B Binding Site of Cr1 (Cd35), the Immune Adherence Receptor Cell(Cambridge,Mass.), 108, 2002
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1E26
| Design, Synthesis and X-ray Crystal Structure of a Potent Dual Inhibitor of Thymidylate Synthase and Dihydrofolate Reductase as an Antitumor Agent. | Descriptor: | DIHYDROFOLATE REDUCTASE, N-[4-[2-(2-AMINO-4-METHYL-7H-PYRROLO[2,3-D]PYRIMIDIN-5-YL)-ETHYL]-BENZOYL]GLUTAMIC ACID, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Gangjee, A, Yu, J, McGuire, J.J, Cody, V, Galitsky, N, Kisliuk, R.L, Queener, S.F. | Deposit date: | 2000-05-17 | Release date: | 2001-05-17 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Ligand-Induced Conformational Changes in the Crystal Structures of Pneumocystis Carinii Dihydrofolate Reductase Complexes with Folate and Nadp+ Biochemistry, 38, 1999
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1HXB
| HIV-1 proteinase complexed with RO 31-8959 | Descriptor: | (2S)-N-[(2S,3R)-4-[(2S,3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1 -phenyl-butan-2-yl]-2-(quinolin-2-ylcarbonylamino)butanediamide, HIV-1 PROTEASE | Authors: | Graves, B.J, Hatada, M.H, Crowther, R.L. | Deposit date: | 1996-09-13 | Release date: | 1997-03-12 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Novel binding mode of highly potent HIV-proteinase inhibitors incorporating the (R)-hydroxyethylamine isostere. J.Med.Chem., 34, 1991
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4C35
| PKA-S6K1 Chimera with compound 1 (NU1085) bound | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2-(4-hydroxyphenyl)-1H-benzimidazole-4-carboxamide, CAMP-DEPENDENT PROTEIN KINASE CATALYTIC SUBUNIT ALPHA, ... | Authors: | Couty, S, Westwood, I.M, Kalusa, A, Cano, C, Travers, J, Boxall, K, Chow, C.L, Burns, S, Schmitt, J, Pickard, L, Barillari, C, McAndrew, P.C, Clarke, P.A, Linardopoulos, S, Griffin, R.J, Aherne, G.W, Raynaud, F.I, Workman, P, Jones, K, van Montfort, R.L.M. | Deposit date: | 2013-08-21 | Release date: | 2013-10-09 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.19 Å) | Cite: | The discovery of potent ribosomal S6 kinase inhibitors by high-throughput screening and structure-guided drug design. Oncotarget, 4, 2013
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4C33
| PKA-S6K1 Chimera Apo | Descriptor: | CAMP-DEPENDENT PROTEIN KINASE CATALYTIC SUBUNIT ALPHA, CAMP-DEPENDENT PROTEIN KINASE INHIBITOR ALPHA | Authors: | Couty, S, Westwood, I.M, Kalusa, A, Cano, C, Travers, J, Boxall, K, Chow, C.L, Burns, S, Schmitt, J, Pickard, L, Barillari, C, McAndrew, P.C, Clarke, P.A, Linardopoulos, S, Griffin, R.J, Aherne, G.W, Raynaud, F.I, Workman, P, Jones, K, van Montfort, R.L.M. | Deposit date: | 2013-08-21 | Release date: | 2013-10-09 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | The discovery of potent ribosomal S6 kinase inhibitors by high-throughput screening and structure-guided drug design. Oncotarget, 4, 2013
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4CVA
| MPS1 kinase with 3-aminopyridin-2-one inhibitors | Descriptor: | 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, DUAL SPECIFICITY PROTEIN KINASE TTK, ... | Authors: | Fearon, D, Bavetsias, V, Bayliss, R, Schmitt, J, Westwood, I.M, vanMontfort, R.L.M, Jones, K. | Deposit date: | 2014-03-24 | Release date: | 2015-04-08 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Protein Kinase Selectivity of a 3-Aminopyridin-2- One Based Fragment Library, Identification of 3-Amino-5-(Pyridin-4-Yl)Pyridin-2(1H)-One as a Novel Scaffold for Mps1 Inhibition To be Published
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4CV8
| MPS1 kinase with 3-aminopyridin-2-one inhibitors | Descriptor: | 1,2-ETHANEDIOL, 3-amino-5-(1-methyl-1H-pyrazol-4-yl)pyridin-2(1H)-one, DUAL SPECIFICITY PROTEIN KINASE TTK | Authors: | Fearon, D, Bavetsias, V, Bayliss, R, Schmitt, J, Westwood, I.M, vanMontfort, R.L.M, Jones, K. | Deposit date: | 2014-03-24 | Release date: | 2015-04-08 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Protein Kinase Selectivity of a 3-Aminopyridin-2- One Based Fragment Library, Identification of 3-Amino-5-(Pyridin-4-Yl)Pyridin-2(1H)-One as a Novel Scaffold for Mps1 Inhibition To be Published
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4CV9
| MPS1 kinase with 3-aminopyridin-2-one inhibitors | Descriptor: | 1,2-ETHANEDIOL, 4-(4-Methylpiperazin-1-yl)-N-(2-oxo-5-(pyridin-4-yl)-1,2-dihydropyridin-3-yl)benzamide, DIMETHYL SULFOXIDE, ... | Authors: | Fearon, D, Bavetsias, V, Bayliss, R, Schmitt, J, Westwood, I.M, vanMontfort, R.L.M, Jones, K. | Deposit date: | 2014-03-24 | Release date: | 2015-04-08 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Protein Kinase Selectivity of a 3-Aminopyridin-2- One Based Fragment Library, Identification of 3-Amino-5-(Pyridin-4-Yl)Pyridin-2(1H)-One as a Novel Scaffold for Mps1 Inhibition To be Published
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4BDI
| Fragment-based screening identifies a new area for inhibitor binding to checkpoint kinase 2 (CHK2) | Descriptor: | 1,2-ETHANEDIOL, 1-acetyl-N-(5-methylpyridin-2-yl)piperidine-4-carboxamide, 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 (2.32 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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4BDB
| Fragment-based screening identifies a new area for inhibitor binding to checkpoint kinase 2 (CHK2) | Descriptor: | 1,2-ETHANEDIOL, 4-[(E)-C-methyl-N-oxidanyl-carbonimidoyl]benzene-1,3-diol, 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 (2.5 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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4BI0
| Scaffold Focused Virtual Screening: Prospective Application to the Discovery of TTK Inhibitor | Descriptor: | 1,2-ETHANEDIOL, 2-(2-(2-(2-(2-(2-ETHOXYETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHANOL, 5H-pyrimido[5,4-b]indole, ... | Authors: | Langdon, S.R, Westwood, I.M, van Montfort, R.L.M, Brown, N, Blagg, J. | Deposit date: | 2013-04-09 | Release date: | 2013-05-22 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.84 Å) | Cite: | Scaffold-Focused Virtual Screening: Prospective Application to the Discovery of Ttk Inhibitors. J.Chem.Inf.Model, 53, 2013
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4BDC
| 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
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4BDH
| 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
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4BA3
| mImp_alphadIBB_A89NLS | Descriptor: | A89NLS, IMPORTIN SUBUNIT ALPHA-2 | Authors: | Chang, C.-W, Counago, R.L.M, Williams, S.J, Boden, M, Kobe, B. | Deposit date: | 2012-09-11 | Release date: | 2013-01-09 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Crystal Structure of Rice Importin-Alpha and Structural Basis of its Interaction with Plant-Specific Nuclear Localization Signals. Plant Cell, 24, 2012
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4BI1
| Scaffold Focused Virtual Screening: Prospective Application to the Discovery of TTK Inhibitor | Descriptor: | 1,2-ETHANEDIOL, 2-(2-(2-(2-(2-(2-ETHOXYETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHANOL, DUAL SPECIFICITY PROTEIN KINASE TTK, ... | Authors: | Langdon, S.R, Westwood, I.M, van Montfort, R.L.M, Brown, N, Blagg, J. | Deposit date: | 2013-04-09 | Release date: | 2013-05-22 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Scaffold-Focused Virtual Screening: Prospective Application to the Discovery of Ttk Inhibitors. J.Chem.Inf.Model, 53, 2013
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4BDD
| 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
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4BDE
| 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
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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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4C38
| PKA-S6K1 Chimera with compound 21e (CCT239066) bound | Descriptor: | 4-(1-ethyl-6-methyl-imidazo[4,5-c]pyridin-2-yl)-1,2,5-oxadiazol-3-amine, CAMP-DEPENDENT PROTEIN KINASE CATALYTIC SUBUNIT ALPHA, CAMP-DEPENDENT PROTEIN KINASE INHIBITOR PEPTIDE, ... | Authors: | Couty, S, Westwood, I.M, Kalusa, A, Cano, C, Travers, J, Boxall, K, Chow, C.L, Burns, S, Schmitt, J, Pickard, L, Barillari, C, McAndrew, P.C, Clarke, P.A, Linardopoulos, S, Griffin, R.J, Aherne, G.W, Raynaud, F.I, Workman, P, Jones, K, van Montfort, R.L.M. | Deposit date: | 2013-08-21 | Release date: | 2013-10-09 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.58 Å) | Cite: | The discovery of potent ribosomal S6 kinase inhibitors by high-throughput screening and structure-guided drug design. Oncotarget, 4, 2013
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4C34
| PKA-S6K1 Chimera with Staurosporine bound | Descriptor: | CAMP-DEPENDENT PROTEIN KINASE CATALYTIC SUBUNIT ALPHA, CAMP-DEPENDENT PROTEIN KINASE INHIBITOR ALPHA, GLYCEROL, ... | Authors: | Couty, S, Westwood, I.M, Kalusa, A, Cano, C, Travers, J, Boxall, K, Chow, C.L, Burns, S, Schmitt, J, Pickard, L, Barillari, C, McAndrew, P.C, Clarke, P.A, Linardopoulos, S, Griffin, R.J, Aherne, G.W, Raynaud, F.I, Workman, P, Jones, K, van Montfort, R.L.M. | Deposit date: | 2013-08-21 | Release date: | 2013-10-09 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | The discovery of potent ribosomal S6 kinase inhibitors by high-throughput screening and structure-guided drug design. Oncotarget, 4, 2013
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4C36
| PKA-S6K1 Chimera with compound 15e (CCT147581) bound | Descriptor: | 4-[1-(cyclopropylmethyl)-1H-benzimidazol-2-yl]-1,2,5-oxadiazol-3-amine, CAMP-DEPENDENT PROTEIN KINASE CATALYTIC SUBUNIT ALPHA, CAMP-DEPENDENT PROTEIN KINASE INHIBITOR ALPHA, ... | Authors: | Couty, S, Westwood, I.M, Kalusa, A, Cano, C, Travers, J, Boxall, K, Chow, C.L, Burns, S, Schmitt, J, Pickard, L, Barillari, C, McAndrew, P.C, Clarke, P.A, Linardopoulos, S, Griffin, R.J, Aherne, G.W, Raynaud, F.I, Workman, P, Jones, K, van Montfort, R.L.M. | Deposit date: | 2013-08-21 | Release date: | 2013-10-09 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | The discovery of potent ribosomal S6 kinase inhibitors by high-throughput screening and structure-guided drug design. Oncotarget, 4, 2013
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4C37
| PKA-S6K1 Chimera with compound 21a (CCT196539) bound | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 4-(6-bromo-1-ethyl-1H-imidazo[4,5-c]pyridin-2-yl)-1,2,5-oxadiazol-3-amine, CAMP-DEPENDENT PROTEIN KINASE CATALYTIC SUBUNIT ALPHA, ... | Authors: | Couty, S, Westwood, I.M, Kalusa, A, Cano, C, Travers, J, Boxall, K, Chow, C.L, Burns, S, Schmitt, J, Pickard, L, Barillari, C, McAndrew, P.C, Clarke, P.A, Linardopoulos, S, Griffin, R.J, Aherne, G.W, Raynaud, F.I, Workman, P, Jones, K, van Montfort, R.L.M. | Deposit date: | 2013-08-21 | Release date: | 2013-10-09 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | The discovery of potent ribosomal S6 kinase inhibitors by high-throughput screening and structure-guided drug design. Oncotarget, 4, 2013
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4B8J
| rImp_alpha1a | Descriptor: | IMPORTIN SUBUNIT ALPHA-1A | Authors: | Chang, C.-W, Counago, R.L.M, Williams, S.J, Boden, M, Kobe, B. | Deposit date: | 2012-08-28 | Release date: | 2013-01-09 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.001 Å) | Cite: | Crystal Structure of Rice Importin-Alpha and Structural Basis of its Interaction with Plant-Specific Nuclear Localization Signals. Plant Cell, 24, 2012
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4BDJ
| 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
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