4RWA
 
 | | Synchrotron structure of the human delta opioid receptor in complex with a bifunctional peptide (PSI community target) | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, Soluble cytochrome b562,Delta-type opioid receptor, bifunctional peptide | | Authors: | Fenalti, G, Zatsepin, N.A, Betti, C, Giguere, P, Han, G.W, Ishchenko, A, Liu, W, Guillemyn, K, Zhang, H, James, D, Wang, D, Weierstall, U, Spence, J.C.H, Boutet, S, Messerschmidt, M, Williams, G.J, Gati, C, Yefanov, O.M, White, T.A, Oberthuer, D, Metz, M, Yoon, C.H, Barty, A, Chapman, H.N, Basu, S, Coe, J, Conrad, C.E, Fromme, R, Fromme, P, Tourwe, D, Schiller, P.W, Roth, B.L, Ballet, S, Katritch, V, Stevens, R.C, Cherezov, V, GPCR Network (GPCR) | | Deposit date: | 2014-12-01 | | Release date: | 2015-01-14 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (3.28 Å) | | Cite: | Structural basis for bifunctional peptide recognition at human delta-opioid receptor.
Nat.Struct.Mol.Biol., 22, 2015
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4RWS
 | | Crystal structure of CXCR4 and viral chemokine antagonist vMIP-II complex (PSI Community Target) | | Descriptor: | C-X-C chemokine receptor type 4/Endolysin chimeric protein, Viral macrophage inflammatory protein 2 | | Authors: | Qin, L, Kufareva, I, Holden, L, Wang, C, Zheng, Y, Wu, H, Fenalti, G, Han, G.W, Cherezov, V, Abagyan, R, Stevens, R.C, Handel, T.M, GPCR Network (GPCR) | | Deposit date: | 2014-12-05 | | Release date: | 2015-02-11 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Structural biology. Crystal structure of the chemokine receptor CXCR4 in complex with a viral chemokine.
Science, 347, 2015
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4S0J
 | | Biphenylalanine modified threonyl-tRNA synthetase from Pyrococcus abyssi: 11BIF, 42F, 79S, and 123V mutant | | Descriptor: | Threonine--tRNA ligase | | Authors: | Pearson, A.D, Mills, J.H, Song, Y, Nasertorabi, F, Han, G.W, Baker, D, Stevens, R.C, Schultz, P.G. | | Deposit date: | 2014-12-31 | | Release date: | 2015-03-18 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Transition states. Trapping a transition state in a computationally designed protein bottle.
Science, 347, 2015
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4RWD
 | | XFEL structure of the human delta opioid receptor in complex with a bifunctional peptide | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, OLEIC ACID, SODIUM ION, ... | | Authors: | Fenalti, G, Zatsepin, N.A, Betti, C, Giguere, P, Han, G.W, Ishchenko, A, Liu, W, Guillemyn, K, Zhang, H, James, D, Wang, D, Weierstall, U, Spence, J.C.H, Boutet, S, Messerschmidt, M, Williams, G.J, Gati, C, Yefanov, O.M, White, T.A, Oberthuer, D, Metz, M, Yoon, C.H, Barty, A, Chapman, H.N, Basu, S, Coe, J, Conrad, C.E, Fromme, R, Fromme, P, Tourwe, D, Schiller, P.W, Roth, B.L, Ballet, S, Katritch, V, Stevens, R.C, Cherezov, V, GPCR Network (GPCR) | | Deposit date: | 2014-12-02 | | Release date: | 2015-01-14 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Structural basis for bifunctional peptide recognition at human delta-opioid receptor.
Nat.Struct.Mol.Biol., 22, 2015
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4S03
 | | Biphenylalanine modified threonyl-tRNA synthetase from Pyrococcus abyssi: I11BIF, Y79I, and F123A mutant | | Descriptor: | Threonine--tRNA ligase | | Authors: | Pearson, A.D, Mills, J.H, Song, Y, Nasertorabi, F, Han, G.W, Baker, D, Stevens, R.C, Schultz, P.G. | | Deposit date: | 2014-12-30 | | Release date: | 2015-03-18 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Transition states. Trapping a transition state in a computationally designed protein bottle.
Science, 347, 2015
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4S0L
 | | Biphenylalanine modified threonyl-tRNA synthetase from Pyrococcus abyssi: I11BIF, Y79V, and F123V mutant | | Descriptor: | Threonine--tRNA ligase | | Authors: | Pearson, A.D, Mills, J.H, Song, Y, Nasertorabi, F, Han, G.W, Baker, D, Stevens, R.C, Schultz, P.G. | | Deposit date: | 2014-12-31 | | Release date: | 2015-03-18 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Transition states. Trapping a transition state in a computationally designed protein bottle.
Science, 347, 2015
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4S0K
 | | Biphenylalanine modified threonyl-tRNA synthetase from Pyrococcus abyssi: 11BIF, 42F, 79V, and 123A mutant | | Descriptor: | DI(HYDROXYETHYL)ETHER, Threonine--tRNA ligase | | Authors: | Pearson, A.D, Mills, J.H, Song, Y, Nasertorabi, F, Han, G.W, Baker, D, Stevens, R.C, Schultz, P.G. | | Deposit date: | 2014-12-31 | | Release date: | 2015-03-18 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Transition states. Trapping a transition state in a computationally designed protein bottle.
Science, 347, 2015
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4S02
 | | Biphenylalanine modified threonyl-tRNA synthetase from Pyrococcus abyssi: I11BIF, F42W, Y79A, and F123Y mutant | | Descriptor: | DI(HYDROXYETHYL)ETHER, Threonine--tRNA ligase | | Authors: | Pearson, A.D, Mills, J.H, Song, Y, Nasertorabi, F, Han, G.W, Baker, D, Stevens, R.C, Schultz, P.G. | | Deposit date: | 2014-12-30 | | Release date: | 2015-03-18 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Transition states. Trapping a transition state in a computationally designed protein bottle.
Science, 347, 2015
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4S0I
 | | Biphenylalanine modified threonyl-tRNA synthetase from Pyrococcus abyssi: 11BIF, 42F, 79S, and 123A mutant | | Descriptor: | Threonine--tRNA ligase | | Authors: | Pearson, A.D, Mills, J.H, Song, Y, Nasertorabi, F, Han, G.W, Baker, D, Stevens, R.C, Schultz, P.G. | | Deposit date: | 2014-12-31 | | Release date: | 2015-03-18 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.36 Å) | | Cite: | Transition states. Trapping a transition state in a computationally designed protein bottle.
Science, 347, 2015
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4UEK
 | | Galactitol-1-phosphate 5-dehydrogenase from E. coli with Tris within the active site. | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, GALACTITOL-1-PHOSPHATE 5-DEHYDROGENASE, ZINC ION | | Authors: | Benavente, R, Esteban-Torres, M, Kohring, G.W, Cortes-Cabrera, A, Gago, F, Acebron, I, de las Rivas, B, Munoz, R, Mancheno, J.M. | | Deposit date: | 2014-12-18 | | Release date: | 2015-07-15 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Enantioselective Oxidation of Galactitol 1-Phosphate by Galactitol-1-Phosphate 5-Dehydrogenase from Escherichia Coli
Acta Crystallogr.,Sect.D, 71, 2015
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2WTD
 | | Crystal structure of Chk2 in complex with an inhibitor | | Descriptor: | 1,2-ETHANEDIOL, 4-[2-AMINO-5-(1,3-BENZODIOXOL-4-YL)PYRIDIN-3-YL]BENZAMIDE, NITRATE ION, ... | | Authors: | Hilton, S, Naud, S, Caldwell, J.J, Boxall, K, Burns, S, Anderson, V.E, Antoni, L, Allen, C.E, Pearl, L.H, Oliver, A.W, Aherne, G.W, Garrett, M.D, Collins, I. | | Deposit date: | 2009-09-15 | | Release date: | 2009-12-29 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Identification and Characterisation of 2-Aminopyridine Inhibitors of Checkpoint Kinase 2
Bioorg.Med.Chem., 18, 2010
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2WTJ
 | | CRYSTAL STRUCTURE OF CHK2 IN COMPLEX WITH AN INHIBITOR | | Descriptor: | 1,2-ETHANEDIOL, 2-AMINO-5-(2,3-DIHYDROTHIENO[3,4-B][1,4]DIOXIN-5-YL)-N-[2-(DIMETHYLAMINO)ETHYL]PYRIDINE-3-CARBOXAMIDE, CHECKPOINT KINASE 2, ... | | Authors: | Hilton, S, Naud, S, Caldwell, J.J, Boxall, K, Burns, S, Anderson, V.E, Antoni, L, Allen, C.E, Pearl, L.H, Oliver, A.W, Aherne, G.W, Garrett, M.D, Collins, I. | | Deposit date: | 2009-09-16 | | Release date: | 2009-12-29 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Identification and Characterisation of 2-Aminopyridine Inhibitors of Checkpoint Kinase 2
Bioorg.Med.Chem., 18, 2010
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2UVX
 | | Structure of PKA-PKB chimera complexed with 7-azaindole | | Descriptor: | 1H-PYRROLO[2,3-B]PYRIDINE, CAMP-DEPENDENT PROTEIN KINASE INHIBITOR ALPHA, CAMP-DEPENDENT PROTEIN KINASE, ... | | Authors: | Davies, T.G, Donald, A, McHardy, T, Rowlands, M.G, Hunter, L.J, Boyle, R.G, Aherne, G.W, Garrett, M.D, Collins, I. | | Deposit date: | 2007-03-15 | | Release date: | 2007-05-08 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Rapid Evolution of 6-Phenylpurine Inhibitors of Protein Kinase B Through Structure-Based Design
J.Med.Chem., 50, 2007
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2WMW
 | | Crystal structure of checkpoint kinase 1 (Chk1) in complex with inhibitors | | Descriptor: | 1-[(2S)-4-(5-BROMO-1H-PYRAZOLO[3,4-B]PYRIDIN-4-YL)MORPHOLIN-2-YL]METHANAMINE, SERINE/THREONINE-PROTEIN KINASE CHK1 | | Authors: | Matthews, T.P, Klair, S, Burns, S, Boxall, K, Cherry, M, Fisher, M, Westwood, I.M, Walton, M.I, McHardy, T, Cheung, K.-M.J, Van Montfort, R, Williams, D, Aherne, G.W, Garrett, M.D, Reader, J, Collins, I. | | Deposit date: | 2009-07-03 | | Release date: | 2009-07-28 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.43 Å) | | Cite: | Identification of Inhibitors of Checkpoint Kinase 1 Through Template Screening.
J.Med.Chem., 52, 2009
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2WMT
 | | Crystal structure of checkpoint kinase 1 (Chk1) in complex with inhibitors | | Descriptor: | 2-(methylsulfanyl)-5-(thiophen-2-ylmethyl)-1H-imidazol-4-ol, SERINE/THREONINE-PROTEIN KINASE CHK1 | | Authors: | Matthews, T.P, Klair, S, Burns, S, Boxall, K, Cherry, M, Fisher, M, Westwood, I.M, Walton, M.I, McHardy, T, Cheung, K.-M.J, Van Montfort, R, Williams, D, Aherne, G.W, Garrett, M.D, Reader, J, Collins, I. | | Deposit date: | 2009-07-03 | | Release date: | 2009-07-28 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Identification of Inhibitors of Checkpoint Kinase 1 Through Template Screening.
J.Med.Chem., 52, 2009
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2WMV
 | | Crystal structure of checkpoint kinase 1 (Chk1) in complex with inhibitors | | Descriptor: | 1-[(2S)-4-(7H-PURIN-6-YL)MORPHOLIN-2-YL]METHANAMINE, SERINE/THREONINE-PROTEIN KINASE CHK1 | | Authors: | Matthews, T.P, Klair, S, Burns, S, Boxall, K, Cherry, M, Fisher, M, Westwood, I.M, Walton, M.I, McHardy, T, Cheung, K.-M.J, Van Montfort, R, Williams, D, Aherne, G.W, Garrett, M.D, Reader, J, Collins, I. | | Deposit date: | 2009-07-03 | | Release date: | 2009-07-28 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.009 Å) | | Cite: | Identification of Inhibitors of Checkpoint Kinase 1 Through Template Screening.
J.Med.Chem., 52, 2009
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2WMS
 | | Crystal structure of checkpoint kinase 1 (Chk1) in complex with inhibitors | | Descriptor: | SERINE/THREONINE-PROTEIN KINASE CHK1, [4-amino-2-(tert-butylamino)-1,3-thiazol-5-yl](phenyl)methanone | | Authors: | Matthews, T.P, Klair, S, Burns, S, Boxall, K, Cherry, M, Fisher, M, Westwood, I.M, Walton, M.I, McHardy, T, Cheung, K.-M.J, Van Montfort, R, Williams, D, Aherne, G.W, Garrett, M.D, Reader, J, Collins, I. | | Deposit date: | 2009-07-03 | | Release date: | 2009-07-28 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Identification of Inhibitors of Checkpoint Kinase 1 Through Template Screening.
J.Med.Chem., 52, 2009
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2WMX
 | | Crystal structure of checkpoint kinase 1 (Chk1) in complex with inhibitors | | Descriptor: | 1-[(2S)-4-(5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl)morpholin-2-yl]methanamine, SERINE/THREONINE-PROTEIN KINASE CHK1 | | Authors: | Matthews, T.P, Klair, S, Burns, S, Boxall, K, Cherry, M, Fisher, M, Westwood, I.M, Walton, M.I, McHardy, T, Cheung, K.-M.J, Van Montfort, R, Williams, D, Aherne, G.W, Garrett, M.D, Reader, J, Collins, I. | | Deposit date: | 2009-07-03 | | Release date: | 2009-07-28 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Identification of Inhibitors of Checkpoint Kinase 1 Through Template Screening.
J.Med.Chem., 52, 2009
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2WMQ
 | | Crystal structure of checkpoint kinase 1 (Chk1) in complex with inhibitors | | Descriptor: | N-(4-OXO-5,6,7,8-TETRAHYDRO-4H-[1,3]THIAZOLO[5,4-C]AZEPIN-2-YL)ACETAMIDE, SERINE/THREONINE-PROTEIN KINASE CHK1 | | Authors: | Matthews, T.P, Klair, S, Burns, S, Boxall, K, Cherry, M, Fisher, M, Westwood, I.M, Walton, M.I, McHardy, T, Cheung, K.-M.J, Van Montfort, R, Williams, D, Aherne, G.W, Garrett, M.D, Reader, J, Collins, I. | | Deposit date: | 2009-07-03 | | Release date: | 2009-07-28 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.48 Å) | | Cite: | Identification of Inhibitors of Checkpoint Kinase 1 Through Template Screening.
J.Med.Chem., 52, 2009
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2VO3
 | | Structure of PKA-PKB chimera complexed with C-(4-(4-Chlorophenyl)-1-(7H-pyrrolo(2,3-d)pyrimidin-4-yl)piperidin-4-yl)methylamine | | Descriptor: | 1-[4-(4-chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine, CAMP-DEPENDENT PROTEIN KINASE INHIBITOR ALPHA, CAMP-DEPENDENT PROTEIN KINASE, ... | | Authors: | Caldwell, J.J, Davies, T.G, Donald, A, McHardy, T, Rowlands, M.G, Aherne, G.W, Hunter, L.K, Taylor, K, Ruddle, R, Raynaud, F.I, Verdonk, M, Workman, P, Garrett, M.D, Collins, I. | | Deposit date: | 2008-02-08 | | Release date: | 2008-04-08 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Identification of 4-(4-Aminopiperidin-1-Yl)-7H-Pyrrolo[2,3-D]Pyrimidines as Selective Inhibitors of Protein Kinase B Through Fragment Elaboration.
J.Med.Chem., 51, 2008
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2VO7
 | | Structure of PKA complexed with 4-(4-Chlorobenzyl)-1-(7H-pyrrolo(2,3- d)pyrimidin-4-yl)piperidin-4-ylamine | | Descriptor: | 4-(4-chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-aminium, CAMP-DEPENDENT PROTEIN KINASE INHIBITOR ALPHA, CAMP-DEPENDENT PROTEIN KINASE, ... | | Authors: | Caldwell, J.J, Davies, T.G, Donald, A, McHardy, T, Rowlands, M.G, Aherne, G.W, Hunter, L.K, Taylor, K, Ruddle, R, Raynaud, F.I, Verdonk, M, Workman, P, Garrett, M.D, Collins, I. | | Deposit date: | 2008-02-08 | | Release date: | 2008-04-08 | | Last modified: | 2015-04-29 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Identification of 4-(4-Aminopiperidin-1-Yl)-7H-Pyrrolo[2,3-D]Pyrimidines as Selective Inhibitors of Protein Kinase B Through Fragment Elaboration.
J.Med.Chem., 51, 2008
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2VNY
 | | Structure of PKA-PKB chimera complexed with (1-(9H-Purin-6-yl) piperidin-4-yl)amine | | Descriptor: | 1-(9H-purin-6-yl)piperidin-4-amine, CAMP-DEPENDENT PROTEIN KINASE INHIBITOR ALPHA, CAMP-DEPENDENT PROTEIN KINASE, ... | | Authors: | Caldwell, J.J, Davies, T.G, Donald, A, McHardy, T, Rowlands, M.G, Aherne, G.W, Hunter, L.K, Taylor, K, Ruddle, R, Raynaud, F.I, Verdonk, M, Workman, P, Garrett, M.D, Collins, I. | | Deposit date: | 2008-02-08 | | Release date: | 2008-04-08 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Identification of 4-(4-Aminopiperidin-1-Yl)-7H-Pyrrolo[2,3-D]Pyrimidines as Selective Inhibitors of Protein Kinase B Through Fragment Elaboration.
J.Med.Chem., 51, 2008
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2WDA
 | | The X-ray structure of the Streptomyces coelicolor A3 Chondroitin AC Lyase in Complex with Chondroitin sulphate | | Descriptor: | 4-deoxy-alpha-L-threo-hex-4-enopyranuronic acid-(1-3)-2-acetamido-2-deoxy-4-O-sulfo-beta-D-galactopyranose, DI(HYDROXYETHYL)ETHER, FORMIC ACID, ... | | Authors: | Elmabrouk, Z.H, Taylor, E.J, Vincent, F, Smith, N.L, Turkenburg, J.P, Davies, G.J, Black, G.W. | | Deposit date: | 2009-03-23 | | Release date: | 2010-04-21 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Crystal Structures of a Family 8 Polysaccharide Lyase Reveal Open and Highly Occluded Substrate-Binding Cleft Conformations.
Proteins, 79, 2011
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2WTI
 | | CRYSTAL STRUCTURE OF CHK2 IN COMPLEX WITH AN INHIBITOR | | Descriptor: | 1,2-ETHANEDIOL, 4-[2-AMINO-5-(2,3-DIHYDROTHIENO[3,4-B][1,4]DIOXIN-5-YL)PYRIDIN-3-YL]BENZAMIDE, CHECKPOINT KINASE 2, ... | | Authors: | Hilton, S, Naud, S, Caldwell, J.J, Boxall, K, Burns, S, Anderson, V.E, Antoni, L, Allen, C.E, Pearl, L.H, Oliver, A.W, Aherne, G.W, Garrett, M.D, Collins, I. | | Deposit date: | 2009-09-16 | | Release date: | 2009-12-29 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Identification and Characterisation of 2-Aminopyridine Inhibitors of Checkpoint Kinase 2
Bioorg.Med.Chem., 18, 2010
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2X03
 | | The X-ray structure of the Streptomyces coelicolor A3 Chondroitin AC Lyase Y253A mutant | | Descriptor: | MAGNESIUM ION, PUTATIVE SECRETED LYASE | | Authors: | Elmabrouk, Z.H, Taylor, E.J, Vincent, F, Smith, N.L, Turkenburg, J.P, Davies, G.J, Black, G.W. | | Deposit date: | 2009-12-04 | | Release date: | 2010-08-18 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Crystal Structures of a Family 8 Polysaccharide Lyase Reveal Open and Highly Occluded Substrate-Binding Cleft Conformations.
Proteins, 79, 2011
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