5ULM
 
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2VO6
 | | Structure of PKA-PKB chimera 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: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.97 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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2VNW
 | | Structure of PKA-PKB chimera complexed with (1-(9H-Purin-6-yl) piperidin-4-yl)methanamine | | Descriptor: | 1-[1-(9H-purin-6-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 (2.09 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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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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2VO0
 | | 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: | (4R)-2-METHYLPENTANE-2,4-DIOL, 1,2-ETHANEDIOL, 1-[4-(4-chlorophenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine, ... | | 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 (1.94 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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3NSJ
 | | The X-ray crystal structure of lymphocyte perforin | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, CHLORIDE ION, ... | | Authors: | Law, R.H, Whisstock, J.C, Caradoc-Davies, T.T. | | Deposit date: | 2010-07-01 | | Release date: | 2010-11-03 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | The structural basis for membrane binding and pore formation by lymphocyte perforin.
Nature, 468, 2010
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3OVU
 | | Crystal Structure of Human Alpha-Haemoglobin Complexed with AHSP and the First NEAT Domain of IsdH from Staphylococcus aureus | | Descriptor: | Alpha-hemoglobin-stabilizing protein, Hemoglobin subunit alpha, Iron-regulated surface determinant protein H, ... | | Authors: | Jacques, D.A, Krishna Kumar, K, Caradoc-Davies, T.T, Langley, D.B, Mackay, J.P, Guss, J.M, Gell, D.A. | | Deposit date: | 2010-09-17 | | Release date: | 2011-09-21 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.83 Å) | | Cite: | A new haem pocket structure in alpha-haemoglobin
To be Published
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6MQV
 | | Structure of HEWL from LCP injector using synchrotron radiation | | Descriptor: | Lysozyme C, SODIUM ION | | Authors: | Caradoc-Davies, T.T, Aishima, J, Berntsen, P, Hadian-Jazi, M. | | Deposit date: | 2018-10-10 | | Release date: | 2019-09-11 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | The serial millisecond crystallography instrument at the Australian Synchrotron incorporating the "Lipidico" injector.
Rev Sci Instrum, 90, 2019
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6OG4
 | | plasminogen binding group A streptococcal M protein | | Descriptor: | Plasminogen, Plasminogen-binding group A streptococcal M-like protein PAM, SULFATE ION | | Authors: | Law, R.H.P, Quek, A.J, Whisstock, J.C, Caradoc-Davies, T.T. | | Deposit date: | 2019-04-01 | | Release date: | 2019-07-24 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structure and Function Characterization of the a1a2 Motifs of Streptococcus pyogenes M Protein in Human Plasminogen Binding.
J.Mol.Biol., 431, 2019
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3JZ4
 | | Crystal structure of E. coli NADP dependent enzyme | | Descriptor: | NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, Succinate-semialdehyde dehydrogenase [NADP+] | | Authors: | Langendorf, C.G, Key, T.L.G, Fenalti, G, Kan, W.T, Buckle, A.M, Caradoc-Davies, T, Tuck, K.L, Law, R.H.P, Whisstock, J.C. | | Deposit date: | 2009-09-22 | | Release date: | 2010-03-16 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | The X-ray crystal structure of Escherichia coli succinic semialdehyde dehydrogenase; structural insights into NADP+/enzyme interactions.
Plos One, 5, 2010
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3KLQ
 | | Crystal Structure of the Minor Pilin FctB from Streptococcus pyogenes 90/306S | | Descriptor: | GLYCEROL, Putative pilus anchoring protein | | Authors: | Linke, C, Young, P.G, Bunker, R.D, Caradoc-Davies, T.T, Baker, E.N. | | Deposit date: | 2009-11-08 | | Release date: | 2010-04-28 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystal structure of the minor pilin FctB reveals determinants of Group A streptococcal pilus anchoring
J.Biol.Chem., 285, 2010
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6CXO
 | | Complement component-9 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, Complement component C9, ... | | Authors: | Law, R.H.P, Spicer, B.A, Caradoc-Davies, T.T. | | Deposit date: | 2018-04-03 | | Release date: | 2018-09-05 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | The first transmembrane region of complement component-9 acts as a brake on its self-assembly.
Nat Commun, 9, 2018
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6DN6
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6DN8
 | | SPRY domain-containing SOCS box protein 2 complexed with (GZJ)VDINNN(CY3) Cyclic peptide inhibitor | | Descriptor: | (GZJ)VDINNN(CY3) Cyclic peptide inhibitor, ACETATE ION, SPRY domain-containing SOCS box protein 4, ... | | Authors: | Law, R.H.P, Caradoc-Davies, T.T, Norton, R.S. | | Deposit date: | 2018-06-06 | | Release date: | 2019-04-17 | | Last modified: | 2022-04-13 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | A Cyclic Peptide Inhibitor of the iNOS-SPSB Protein-Protein Interaction as a Potential Anti-Infective Agent.
ACS Chem. Biol., 13, 2018
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6DN5
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6DN7
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6QA3
 | | ERK2 mini-fragment binding | | Descriptor: | Mitogen-activated protein kinase 1, PYRAZOLE, SULFATE ION | | Authors: | O'Reilly, M, Cleasby, A, Davies, T.G, Hall, R, Ludlow, F, Murray, C.W, Tisi, D, Jhoti, H. | | Deposit date: | 2018-12-18 | | Release date: | 2019-06-26 | | Method: | X-RAY DIFFRACTION (1.57 Å) | | Cite: | Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design.
Drug Discov Today, 24, 2019
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6QA1
 | | ERK2 mini-fragment binding | | Descriptor: | Mitogen-activated protein kinase 1, SULFATE ION, pyridin-2-amine | | Authors: | O'Reilly, M, Cleasby, A, Davies, T.G, Hall, R, Ludlow, F, Murray, C.W, Tisi, D, Jhoti, H. | | Deposit date: | 2018-12-18 | | Release date: | 2019-06-26 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design.
Drug Discov Today, 24, 2019
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6QAG
 | | ERK2 mini-fragment binding | | Descriptor: | 1~{H}-1,2,3-triazole, Mitogen-activated protein kinase 1, SULFATE ION | | Authors: | O'Reilly, M, Cleasby, A, Davies, T.G, Hall, R, Ludlow, F, Murray, C.W, Tisi, D, Jhoti, H. | | Deposit date: | 2018-12-19 | | Release date: | 2019-03-27 | | Last modified: | 2019-05-22 | | Method: | X-RAY DIFFRACTION (2.07 Å) | | Cite: | Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design.
Drug Discov Today, 24, 2019
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6QA4
 | | ERK2 mini-fragment binding | | Descriptor: | 1~{H}-pyridin-2-one, Mitogen-activated protein kinase 1, SULFATE ION | | Authors: | O'Reilly, M, Cleasby, A, Davies, T.G, Hall, R, Ludlow, F, Murray, C.W, Tisi, D, Jhoti, H. | | Deposit date: | 2018-12-18 | | Release date: | 2019-06-26 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design.
Drug Discov Today, 24, 2019
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6QAQ
 | | ERK2 mini-fragment binding | | Descriptor: | Mitogen-activated protein kinase 1, SULFATE ION, thiophen-3-ylmethylazanium | | Authors: | O'Reilly, M, Cleasby, A, Davies, T.G, Hall, R, Ludlow, F, Murray, C.W, Tisi, D, Jhoti, H. | | Deposit date: | 2018-12-19 | | Release date: | 2019-03-27 | | Last modified: | 2019-05-22 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design.
Drug Discov Today, 24, 2019
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6QAL
 | | ERK2 mini-fragment binding | | Descriptor: | 1,1-bis(oxidanylidene)thietan-3-ol, Mitogen-activated protein kinase 1, SULFATE ION | | Authors: | O'Reilly, M, Cleasby, A, Davies, T.G, Hall, R, Ludlow, F, Murray, C.W, Tisi, D, Jhoti, H. | | Deposit date: | 2018-12-19 | | Release date: | 2019-03-27 | | Last modified: | 2019-05-22 | | Method: | X-RAY DIFFRACTION (1.57 Å) | | Cite: | Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design.
Drug Discov Today, 24, 2019
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6QAW
 | | ERK2 mini-fragment binding | | Descriptor: | Mitogen-activated protein kinase 1, SULFATE ION, [1-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methylazanium | | Authors: | O'Reilly, M, Cleasby, A, Davies, T.G, Hall, R, Ludlow, F, Murray, C.W, Tisi, D, Jhoti, H. | | Deposit date: | 2018-12-19 | | Release date: | 2019-03-27 | | Last modified: | 2019-05-22 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design.
Drug Discov Today, 24, 2019
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