Author results

1BDX
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E. COLI DNA HELICASE RUVA WITH BOUND DNA HOLLIDAY JUNCTION, ALPHA CARBONS AND PHOSPHATE ATOMS ONLY
Descriptor:DNA (5'-D(P*GP*CP*AP*TP*GP*CP*AP*TP*AP*TP*GP*CP*AP*TP*GP*C)-3'), HOLLIDAY JUNCTION DNA HELICASE RUVA
Authors:Hargreaves, D., Rice, D.W., Sedelnikova, S.E., Artymiuk, P.J., Lloyd, R.G., Rafferty, J.B.
Deposit date:1998-05-11
Release date:1999-11-24
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (6 Å)
Cite:Crystal structure of E.coli RuvA with bound DNA Holliday junction at 6 A resolution.
Nat.Struct.Biol., 5, 1998
1M1F
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KID TOXIN PROTEIN FROM E.COLI PLASMID R1
Descriptor:Kid toxin protein, PHOSPHATE ION
Authors:Hargreaves, D., Santos-Sierra, S., Giraldo, R., Sabariegos-Jareno, R., de la Cueva-Mendez, G., Boelens, R., Diaz-Orejas, R., Rafferty, J.B.
Deposit date:2002-06-19
Release date:2002-11-20
Last modified:2017-10-11
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:Structural and Functional Analysis of the Kid toxin protein from E.coli plasmid R1
Structure, 10, 2002
6EHV
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SCFV ABVANCE: INCREASING OUR KNOWLEDGE OF ANTIBODY STRUCTURAL SPACE TO ENABLE FASTER AND BETTER DECISION MAKING IN DRUG DISCOVERY
Descriptor:scFv AbVance: increasing our knowledge of antibody structural space to enable faster and better decision making in drug discovery
Authors:Hargreaves, D.
Deposit date:2017-09-15
Release date:2017-11-08
Method:X-RAY DIFFRACTION (2.54 Å)
Cite:scFv AbVance: increasing our knowledge of antibody structural space to enable faster and better decision making in drug discovery
To Be Published
6EHW
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SCFV ABVANCE: INCREASING OUR KNOWLEDGE OF ANTIBODY STRUCTURAL SPACE TO ENABLE FASTER AND BETTER DECISION MAKING IN DRUG DISCOVERY
Descriptor:scFv AbVance: increasing our knowledge of antibody structural space to enable faster and better decision making in drug discovery
Authors:Hargreaves, D.
Deposit date:2017-09-15
Release date:2017-11-08
Method:X-RAY DIFFRACTION (2.19 Å)
Cite:scFv AbVance: increasing our knowledge of antibody structural space to enable faster and better decision making in drug discovery
To Be Published
6EHX
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SCFV ABVANCE: INCREASING OUR KNOWLEDGE OF ANTIBODY STRUCTURAL SPACE TO ENABLE FASTER AND BETTER DECISION MAKING IN DRUG DISCOVERY
Descriptor:scFv AbVance: increasing our knowledge of antibody structural space to enable faster and better decision making in drug discovery
Authors:Hargreaves, D.
Deposit date:2017-09-15
Release date:2017-11-08
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:scFv AbVance: increasing our knowledge of antibody structural space to enable faster and better decision making in drug discovery
To Be Published
6EHY
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SCFV ABVANCE: INCREASING OUR KNOWLEDGE OF ANTIBODY STRUCTURAL SPACE TO ENABLE FASTER AND BETTER DECISION MAKING IN DRUG DISCOVERY
Descriptor:scFv antibody fragment
Authors:Hargreaves, D.
Deposit date:2017-09-15
Release date:2017-11-08
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:scFv AbVance: increasing our knowledge of antibody structural space to enable faster and better decision making in drug discovery
To Be Published
5MES
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MCL1 FAB COMPLEX IN COMPLEX WITH COMPOUND 29
Descriptor:Induced myeloid leukemia cell differentiation protein Mcl-1 homolog,Induced myeloid leukemia cell differentiation protein Mcl-1, Heavy Chain, Light Chain, ...
Authors:Hargreaves, D.
Deposit date:2016-11-16
Release date:2017-01-18
Last modified:2017-03-08
Method:X-RAY DIFFRACTION (2.24 Å)
Cite:Structure Based Design of Non-Natural Peptidic Macrocyclic Mcl-1 Inhibitors.
ACS Med Chem Lett, 8, 2017
5MEV
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MCL1 FAB COMPLEX IN COMPLEX WITH COMPOUND 21
Descriptor:Induced myeloid leukemia cell differentiation protein Mcl-1 homolog,Induced myeloid leukemia cell differentiation protein Mcl-1, Fab Heavy Chain, Fab Light Chain, ...
Authors:Hargreaves, D.
Deposit date:2016-11-16
Release date:2017-01-18
Last modified:2017-03-08
Method:X-RAY DIFFRACTION (2.94 Å)
Cite:Structure Based Design of Non-Natural Peptidic Macrocyclic Mcl-1 Inhibitors
Acs Med.Chem.Lett., 8, 2017
5N7W
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COMPUTATIONALLY DESIGNED FUNCTIONAL ANTIBODY
Descriptor:Antibody Fragment Heavy Chain, Antibody Fragment Light Chain, Interleukin-17A
Authors:Hargreaves, D., Breed, J.
Deposit date:2017-02-21
Release date:2018-11-14
Last modified:2018-12-05
Method:X-RAY DIFFRACTION (1.96 Å)
Cite:Computational Design of Epitope-Specific Functional Antibodies.
Cell Rep, 25, 2018
6FS0
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INDUCED MYELOID LEUKEMIA CELL DIFFERENTIATION PROTEIN FABCOMPLEX IN COMPLEX WITH AZD5991
Descriptor:Induced myeloid leukemia cell differentiation protein Mcl-1, Fab Heavy Chain, Fab Light Chain, ...
Authors:Hargreaves, D.
Deposit date:2018-02-18
Release date:2018-12-26
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Discovery of Mcl-1-specific inhibitor AZD5991 and preclinical activity in multiple myeloma and acute myeloid leukemia.
Nat Commun, 9, 2018
6FS2
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MCL1 IN COMPLEX WITH INDOLE ACID LIGAND
Descriptor:Induced myeloid leukemia cell differentiation protein Mcl-1, 7-(2-methylphenyl)-3-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-1~{H}-indole-2-carboxylic acid
Authors:Hargreaves, D.
Deposit date:2018-02-18
Release date:2018-12-26
Method:X-RAY DIFFRACTION (2.55 Å)
Cite:Discovery of Mcl-1-specific inhibitor AZD5991 and preclinical activity in multiple myeloma and acute myeloid leukemia.
Nat Commun, 9, 2018
2XQB
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CRYSTAL STRUCTURE OF ANTI-IL-15 ANTIBODY IN COMPLEX WITH HUMAN IL-15
Descriptor:INTERLEUKIN 15, ANTI-IL-15 ANTIBODY, SULFATE ION
Authors:Lowe, D.C., Gerhardt, S., Ward, A., Hargreaves, D., Anderson, M., StGallay, S., Vousden, K., Ferraro, F., Pauptit, R.A., Cochrane, D., Pattison, D.V., Buchanan, C., Popovic, B., Finch, D.K., Wilkinson, T., Sleeman, M., Vaughan, T.J., Cruwys, S., Mallinder, P.R.
Deposit date:2010-09-01
Release date:2010-12-29
Last modified:2018-04-04
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Engineering a High Affinity Anti-Il-15 Antibody: Crystal Structure Reveals an Alpha-Helix in Vh Cdr3 as Key Component of Paratope.
J.Mol.Biol., 406, 2011
2YIG
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MMP13 IN COMPLEX WITH A NOVEL SELECTIVE NON ZINC BINDING INHIBITOR
Descriptor:COLLAGENASE 3, 4-(4-{[(3S)-3-HYDROXY-1-AZABICYCLO[2.2.2]OCT-3-YL]ETHYNYL}PHENOXY)-N-(PYRIDIN-4-YLMETHYL)BENZAMIDE, ZINC ION, ...
Authors:Gerhardt, S., Hargreaves, D.
Deposit date:2011-05-13
Release date:2011-06-29
Last modified:2017-07-12
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Selective Non Zinc Binding Inhibitors of Mmp13.
Bioorg.Med.Chem.Lett., 21, 2011
4HFR
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HUMAN 11BETA-HYDROXYSTEROID DEHYDROGENASE TYPE 1 IN COMPLEX WITH AN ORALLY BIOAVAILABLE ACIDIC INHIBITOR AZD4017.
Descriptor:Corticosteroid 11-beta-dehydrogenase isozyme 1, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, {(3S)-1-[5-(cyclohexylcarbamoyl)-6-(propylsulfanyl)pyridin-2-yl]piperidin-3-yl}acetic acid
Authors:Ogg, D.J., Gerhardt, S., Hargreaves, D.
Deposit date:2012-10-05
Release date:2012-10-17
Last modified:2018-01-24
Method:X-RAY DIFFRACTION (2.73 Å)
Cite:Discovery of a Potent, Selective, and Orally Bioavailable Acidic 11 -Hydroxysteroid Dehydrogenase Type 1 (11 -HSD1) Inhibitor: Discovery of 2-[(3S)-1-[5-(Cyclohexylcarbamoyl)-6-propylsulfanylpyridin-2-yl]-3-piperidyl]acetic Acid (AZD4017)
J.Med.Chem., 55, 2012
4P38
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HUMAN 11BETA-HYDROXYSTEROID DEHYDROGENASE TYPE 1 IN COMPLEX WITH AZD8329
Descriptor:Corticosteroid 11-beta-dehydrogenase isozyme 1, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, 4-[4-(2-adamantylcarbamoyl)-5-tert-butyl-pyrazol-1-yl]benzoic acid, ...
Authors:Ogg, D., Hargreaves, D., Gerhardt, S.
Deposit date:2014-03-06
Release date:2014-04-30
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Novel acidic 11 beta-hydroxysteroid dehydrogenase type 1 (11 beta-HSD1) inhibitor with reduced acyl glucuronide liability: the discovery of 4-[4-(2-adamantylcarbamoyl)-5-tert-butyl-pyrazol-1-yl]benzoic acid (AZD8329).
J.Med.Chem., 55, 2012
5N1V
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CRYSTAL STRUCTURE OF THE PROTEIN KINASE CK2 CATALYTIC SUBUNIT IN COMPLEX WITH PYRAZOLO-PYRIMIDINE MACROCYCLIC LIGAND
Descriptor:Casein kinase II subunit alpha, SULFATE ION, 1,2-ETHANEDIOL, ...
Authors:Robb, G., Ferguson, A., Hargreaves, D.
Deposit date:2017-02-06
Release date:2017-05-17
Last modified:2017-06-07
Method:X-RAY DIFFRACTION (2.52 Å)
Cite:Discovery of Pyrazolo[1,5-a]pyrimidine B-Cell Lymphoma 6 (BCL6) Binders and Optimization to High Affinity Macrocyclic Inhibitors.
J. Med. Chem., 60, 2017
5N1X
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CRYSTAL STRUCTURE OF THE BCL6 BTB DOMAIN IN COMPLEX WITH PYRAZOLO-PYRIMIDINE LIGAND
Descriptor:B-cell lymphoma 6 protein, ~{N}-ethyl-5-pyridin-3-yl-pyrazolo[1,5-a]pyrimidin-7-amine
Authors:Robb, G., Ferguson, A., Hargreaves, D.
Deposit date:2017-02-06
Release date:2017-05-17
Last modified:2017-06-07
Method:X-RAY DIFFRACTION (1.72 Å)
Cite:Discovery of Pyrazolo[1,5-a]pyrimidine B-Cell Lymphoma 6 (BCL6) Binders and Optimization to High Affinity Macrocyclic Inhibitors.
J. Med. Chem., 60, 2017
5N1Z
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CRYSTAL STRUCTURE OF THE BCL6 BTB DOMAIN IN COMPLEX WITH PYRAZOLO-PYRIMIDINE MACROCYCLIC LIGAND
Descriptor:B-cell lymphoma 6 protein, CHLORIDE ION, pyrazolo-pyrimidine macrocycle
Authors:Robb, G., Ferguson, A., Hargreaves, D.
Deposit date:2017-02-06
Release date:2017-05-17
Last modified:2017-06-07
Method:X-RAY DIFFRACTION (1.81 Å)
Cite:Discovery of Pyrazolo[1,5-a]pyrimidine B-Cell Lymphoma 6 (BCL6) Binders and Optimization to High Affinity Macrocyclic Inhibitors.
J. Med. Chem., 60, 2017
5N20
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CRYSTAL STRUCTURE OF THE BCL6 BTB DOMAIN IN COMPLEX WITH PYRAZOLO-PYRIMIDINE LIGAND
Descriptor:B-cell lymphoma 6 protein, ~{N}-[5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-[(3~{R})-3-(dimethylamino)pyrrolidin-1-yl]phenyl]ethanamide
Authors:Robb, G., Ferguson, A., Hargreaves, D.
Deposit date:2017-02-06
Release date:2017-05-17
Last modified:2017-06-07
Method:X-RAY DIFFRACTION (1.38 Å)
Cite:Discovery of Pyrazolo[1,5-a]pyrimidine B-Cell Lymphoma 6 (BCL6) Binders and Optimization to High Affinity Macrocyclic Inhibitors.
J. Med. Chem., 60, 2017
5N21
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CRYSTAL STRUCTURE OF THE BCL6 BTB DOMAIN IN COMPLEX WITH PYRAZOLO-PYRIMIDINE LIGAND
Descriptor:B-cell lymphoma 6 protein, CHLORIDE ION, 2-[(2~{S})-1-[3-cyano-7-[(2-oxidanylidene-3,4-dihydro-1~{H}-quinolin-6-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]ethanoic acid
Authors:Robb, G., Ferguson, A., Hargreaves, D.
Deposit date:2017-02-06
Release date:2017-05-17
Last modified:2017-06-07
Method:X-RAY DIFFRACTION (1.58 Å)
Cite:Discovery of Pyrazolo[1,5-a]pyrimidine B-Cell Lymphoma 6 (BCL6) Binders and Optimization to High Affinity Macrocyclic Inhibitors.
J. Med. Chem., 60, 2017
2JIH
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CRYSTAL STRUCTURE OF HUMAN ADAMTS-1 CATALYTIC DOMAIN AND CYSTEINE- RICH DOMAIN (COMPLEX-FORM)
Descriptor:ADAMTS-1, (2S,3R)-N~4~-[(1S)-2,2-dimethyl-1-(methylcarbamoyl)propyl]-N~1~,2-dihydroxy-3-(2-methylpropyl)butanediamide, ZINC ION, ...
Authors:Gerhardt, S., Hassall, G., Hawtin, P., McCall, E., Flavell, L., Minshull, C., Hargreaves, D., Ting, A., Pauptit, R.A., Parker, A.E., Abbott, W.M.
Deposit date:2007-06-28
Release date:2008-01-15
Last modified:2019-04-24
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Crystal structures of human ADAMTS-1 reveal a conserved catalytic domain and a disintegrin-like domain with a fold homologous to cysteine-rich domains.
J. Mol. Biol., 373, 2007
2V4B
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CRYSTAL STRUCTURE OF HUMAN ADAMTS-1 CATALYTIC DOMAIN AND CYSTEINE- RICH DOMAIN (APO-FORM)
Descriptor:ADAMTS-1, ZINC ION, CADMIUM ION, ...
Authors:Gerhardt, S., Hassall, G., Hawtin, P., McCall, E., Flavell, L., Minshull, C., Hargreaves, D., Ting, A., Pauptit, R.A., Parker, A.E., Abbott, W.M.
Deposit date:2007-06-28
Release date:2008-01-15
Last modified:2019-04-24
Method:X-RAY DIFFRACTION (2 Å)
Cite:Crystal Structures of Human Adamts-1 Reveal a Conserved Catalytic Domain and a Disintegrin-Like Domain with a Fold Homologous to Cysteine-Rich Domains.
J.Mol.Biol., 373, 2007
2VXS
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STRUCTURE OF IL-17A IN COMPLEX WITH A POTENT, FULLY HUMAN NEUTRALISING ANTIBODY
Descriptor:INTERLEUKIN-17A, FAB FRAGMENT, SULFATE ION
Authors:Gerhardt, S., Hargreaves, D., Pauptit, R.A., Davies, R.A., Russell, C., Welsh, F., Tuske, S.J., Coales, S.J., Hamuro, Y., Needham, M.R.C., Langham, C., Barker, W., Bell, P., Aziz, A., Smith, M.J., Dawson, S., Abbott, W.M.
Deposit date:2008-07-09
Release date:2009-07-14
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.63 Å)
Cite:Structure of Il-17A in Complex with a Potent, Fully Human Neutralising Antibody.
J.Mol.Biol., 394, 2009
4IWV
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CRYSTALS STRUCTURE OF HUMAN GLUCOKINASE IN COMPLEX WITH SMALL MOLECULE ACTIVATOR
Descriptor:Glucokinase isoform 3, SODIUM ION, ALPHA-D-GLUCOSE, ...
Authors:Ogg, D.J., Hargreaves, D., Gerhardt, S., Flavell, L., McAlister, M.
Deposit date:2013-01-24
Release date:2013-04-24
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Optimising pharmacokinetics of glucokinase activators with matched triplicate design sets the discovery of AZD3651 and AZD9485
To be Published
4IXC
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CRYSTAL STRUCTURE OF HUMAN GLUCOKINASE IN COMPLEX WITH A SMALL MOLECULE ACTIVATOR.
Descriptor:Glucokinase isoform 3, SODIUM ION, ALPHA-D-GLUCOSE, ...
Authors:Ogg, D.J., Hargreaves, D., Gerhardt, S.
Deposit date:2013-01-25
Release date:2013-04-24
Method:X-RAY DIFFRACTION (2 Å)
Cite:Matched triplicate design sets in the optimisation of glucokinase activators maximising medicinal chemistry information content
To be Published
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