6FS0
 
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6QB6
 | | Mcl1 in complex with a Fab | | Descriptor: | Fab Heavy Chain, Fab Light Chain, Induced myeloid leukemia cell differentiation protein Mcl-1 | | Authors: | Hargreaves, D. | | Deposit date: | 2018-12-20 | | Release date: | 2019-11-06 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.24 Å) | | Cite: | Antibody fragments structurally enable a drug-discovery campaign on the cancer target Mcl-1.
Acta Crystallogr D Struct Biol, 75, 2019
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6QB4
 | | Mcl1-scFv complex with an indole acid inhibitor | | Descriptor: | 3-[3-[[(1~{R})-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1~{H}-indole-2-carboxylic acid, Induced myeloid leukemia cell differentiation protein Mcl-1, scFv55 | | Authors: | Hargreaves, D. | | Deposit date: | 2018-12-20 | | Release date: | 2019-11-06 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.38 Å) | | Cite: | Antibody fragments structurally enable a drug-discovery campaign on the cancer target Mcl-1.
Acta Crystallogr D Struct Biol, 75, 2019
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6QB9
 | | Structure of an anti-Mcl1 scFv | | Descriptor: | L(+)-TARTARIC ACID, scFv55 | | Authors: | Hargreaves, D. | | Deposit date: | 2018-12-20 | | Release date: | 2019-11-06 | | Last modified: | 2019-11-13 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Antibody fragments structurally enable a drug-discovery campaign on the cancer target Mcl-1.
Acta Crystallogr D Struct Biol, 75, 2019
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5MES
 | | MCL1 FAB COMPLEX IN COMPLEX WITH COMPOUND 29 | | Descriptor: | (5~{R},13~{S},17~{S})-5-[[4-chloranyl-3-(2-phenylethyl)phenyl]methyl]-13-[(4-chlorophenyl)methyl]-8-methyl-1,4,8,12,16-pentazatricyclo[15.8.1.0^{20,25}]hexacosa-20(25),21,23-triene-3,7,15,26-tetrone, Heavy Chain, Induced myeloid leukemia cell differentiation protein Mcl-1 homolog,Induced myeloid leukemia cell differentiation protein Mcl-1, ... | | Authors: | Hargreaves, D. | | Deposit date: | 2016-11-16 | | Release date: | 2017-01-18 | | Last modified: | 2024-10-23 | | 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
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5N7W
 | | 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
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5MEV
 | | MCL1 FAB COMPLEX IN COMPLEX WITH COMPOUND 21 | | Descriptor: | (5~{R},13~{S},17~{S})-5-[(3,4-dichlorophenyl)methyl]-8-methyl-13-[(4-methylsulfonylphenyl)methyl]-1,4,8,12,16-pentazatricyclo[15.8.1.0^{20,25}]hexacosa-20,22,24-triene-3,7,15,26-tetrone, Fab Heavy Chain, Fab Light Chain, ... | | Authors: | Hargreaves, D. | | Deposit date: | 2016-11-16 | | Release date: | 2017-01-18 | | Last modified: | 2024-10-09 | | 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
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4HFR
 | | 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: | 2023-09-20 | | 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
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4P38
 | | Human 11beta-Hydroxysteroid Dehydrogenase Type 1 in complex with AZD8329 | | Descriptor: | 4-[4-(2-adamantylcarbamoyl)-5-tert-butyl-pyrazol-1-yl]benzoic acid, CHLORIDE ION, Corticosteroid 11-beta-dehydrogenase isozyme 1, ... | | Authors: | Ogg, D, Hargreaves, D, Gerhardt, S. | | Deposit date: | 2014-03-06 | | Release date: | 2014-04-30 | | Last modified: | 2024-02-28 | | 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
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2JIH
 | | Crystal Structure of Human ADAMTS-1 catalytic Domain and Cysteine- Rich Domain (complex-form) | | Descriptor: | (2S,3R)-N~4~-[(1S)-2,2-dimethyl-1-(methylcarbamoyl)propyl]-N~1~,2-dihydroxy-3-(2-methylpropyl)butanediamide, ADAMTS-1, 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 (2.1 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
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2YIG
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2XQB
 | | Crystal Structure of anti-IL-15 Antibody in Complex with human IL-15 | | Descriptor: | ANTI-IL-15 ANTIBODY, INTERLEUKIN 15, 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: | 2024-10-23 | | 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
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2VXS
 | | Structure of IL-17A in complex with a potent, fully human neutralising antibody | | Descriptor: | FAB FRAGMENT, INTERLEUKIN-17A, 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: | 2024-10-23 | | 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
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2V4B
 | | Crystal Structure of Human ADAMTS-1 catalytic Domain and Cysteine- Rich Domain (apo-form) | | Descriptor: | ADAMTS-1, CADMIUM ION, MAGNESIUM 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: | 2024-10-16 | | 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
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4IXC
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4IWV
 | | Crystals structure of Human Glucokinase in complex with small molecule activator | | Descriptor: | (2S)-2-{[1-(2-chlorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]oxy}-N-(5-chloropyridin-2-yl)-3-(2-hydroxyethoxy)propanamide, Glucokinase isoform 3, SODIUM ION, ... | | Authors: | Ogg, D.J, Hargreaves, D, Gerhardt, S, Flavell, L, McAlister, M. | | Deposit date: | 2013-01-24 | | Release date: | 2013-04-24 | | Last modified: | 2024-10-09 | | 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
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6EW6
 | | Crystal structure of the BCL6 BTB domain in complex with anilinopyrimidine ligand | | Descriptor: | B-cell lymphoma 6 protein, ~{N}2-(2-chlorophenyl)-1,3,5-triazine-2,4-diamine | | Authors: | Robb, G, Ferguson, A, Hargreaves, D. | | Deposit date: | 2017-11-03 | | Release date: | 2018-10-24 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.39 Å) | | Cite: | Development of a Novel B-Cell Lymphoma 6 (BCL6) PROTAC To Provide Insight into Small Molecule Targeting of BCL6.
ACS Chem. Biol., 13, 2018
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6EW8
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6EW7
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6FS1
 | | MCL1 in complex with an indole acid ligand | | Descriptor: | 1,2-ETHANEDIOL, 7-[3-[(1,5-dimethylpyrazol-3-yl)methylsulfanylmethyl]-1,5-dimethyl-pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1~{H}-indole-2-carboxylic acid, Induced myeloid leukemia cell differentiation protein Mcl-1 | | Authors: | Kasmirski, S, Hargreaves, D. | | Deposit date: | 2018-02-18 | | Release date: | 2018-12-26 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Discovery of Mcl-1-specific inhibitor AZD5991 and preclinical activity in multiple myeloma and acute myeloid leukemia.
Nat Commun, 9, 2018
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5N21
 | | Crystal structure of the BCL6 BTB domain in complex with pyrazolo-pyrimidine ligand | | Descriptor: | 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, B-cell lymphoma 6 protein, CHLORIDE ION | | Authors: | Robb, G, Ferguson, A, Hargreaves, D. | | Deposit date: | 2017-02-06 | | Release date: | 2017-05-17 | | Last modified: | 2024-05-08 | | 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
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5N1Z
 | | 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: | 2024-05-08 | | 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
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5N1X
 | | 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: | 2024-05-08 | | 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
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6QB3
 | | Apo Mcl1 in a complex with a scFv | | Descriptor: | Induced myeloid leukemia cell differentiation protein Mcl-1, scFv55 | | Authors: | Kazmirski, S, Hargreaves, D. | | Deposit date: | 2018-12-20 | | Release date: | 2019-11-06 | | Last modified: | 2019-11-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Antibody fragments structurally enable a drug-discovery campaign on the cancer target Mcl-1.
Acta Crystallogr D Struct Biol, 75, 2019
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5N20
 | | 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: | 2024-05-08 | | 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
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