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1BDX
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BU of 1bdx by Molmil
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:2023-08-09
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
8AV9
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BU of 8av9 by Molmil
INDUCED MYELOID LEUKEMIA CELL DIFFERENTIATION PROTEIN FABCOMPLEX IN COMPLEX WITH COMPOUND 1
Descriptor: (3R,6R,7S,8E,11S,12R,22S)-6'-chloro-7-methoxy-11,12-dimethyl-13,13-dioxo-spiro[20-oxa-13-gamma6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-22,1'-tetralin]-15-one, Fab Heavy Chain, Fab Light Chain, ...
Authors:Hargreaves, D.
Deposit date:2022-08-26
Release date:2023-05-24
Method:X-RAY DIFFRACTION (1.99 Å)
Cite:Design of rigid protein-protein interaction inhibitors enables targeting of undruggable Mcl-1.
Proc.Natl.Acad.Sci.USA, 120, 2023
1M1F
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BU of 1m1f by Molmil
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:2024-02-14
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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BU of 6ehv by Molmil
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
Last modified:2019-10-16
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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BU of 6ehw by Molmil
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
Last modified:2019-10-16
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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BU of 6ehx by Molmil
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
Last modified:2019-10-16
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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BU of 6ehy by Molmil
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
Last modified:2019-10-16
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
7Z5W
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BU of 7z5w by Molmil
ROS1 with AstraZeneca ligand 1
Descriptor: Proto-oncogene tyrosine-protein kinase ROS, SULFATE ION, ~{N}-[6-methyl-2-[(2~{S})-2-[3-(3-methylpyrazin-2-yl)-1,2-oxazol-5-yl]pyrrolidin-1-yl]pyrimidin-4-yl]-1,3-thiazol-2-amine
Authors:Hargreaves, D.
Deposit date:2022-03-10
Release date:2022-08-17
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.254 Å)
Cite:Virtual Screening in the Cloud Identifies Potent and Selective ROS1 Kinase Inhibitors.
J.Chem.Inf.Model., 62, 2022
7Z5X
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BU of 7z5x by Molmil
ROS1 with AstraZeneca ligand 2
Descriptor: (2R)-2-[5-(6-amino-5-{(1R)-1-[2-(1,3-dihydro-2H-1,2,3-triazol-2-yl)-5-fluorophenyl]ethoxy}pyridin-3-yl)-4-methyl-1,3-thiazol-2-yl]propane-1,2-diol, Proto-oncogene tyrosine-protein kinase ROS
Authors:Hargreaves, D.
Deposit date:2022-03-10
Release date:2022-08-17
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.035 Å)
Cite:Virtual Screening in the Cloud Identifies Potent and Selective ROS1 Kinase Inhibitors.
J.Chem.Inf.Model., 62, 2022
6FS0
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BU of 6fs0 by Molmil
INDUCED MYELOID LEUKEMIA CELL DIFFERENTIATION PROTEIN FABCOMPLEX IN COMPLEX WITH AZD5991
Descriptor: AZD5991, 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
7PKL
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BU of 7pkl by Molmil
Mechanistic understanding of antibody masking with anti-idiotypic antibody fragments
Descriptor: SULFATE ION, trastuzumab Heavy Chain, trastuzumab Light Chain VHH fusion
Authors:Hargreaves, D.
Deposit date:2021-08-25
Release date:2022-09-07
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Mechanistic insights into the rational design of masked antibodies.
Mabs, 14
7AEM
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BU of 7aem by Molmil
Studies Towards a Reversible EGFR C797S Triple Mutant Inhibitor Series
Descriptor: 5-chloro-N~4~-[2-(dimethylphosphoryl)phenyl]-N~2~-{2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl}pyrimidine-2,4-diamine, Epidermal growth factor receptor
Authors:Hargreaves, D.
Deposit date:2020-09-17
Release date:2021-04-07
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:Abstract 4451: Evaluation of the therapeutic potential of phosphine oxide pyrazole inhibitors in tumors harboring EGFR C797S mutation
Cancer Res., 79, 2019
7AEI
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BU of 7aei by Molmil
Studies Towards a Reversible EGFR C797S Triple Mutant Inhibitor Series
Descriptor: 5-chloranyl-~{N}2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]-~{N}4-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine, Epidermal growth factor receptor
Authors:Hargreaves, D.
Deposit date:2020-09-17
Release date:2021-06-02
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:Abstract 4451: Evaluation of the therapeutic potential of phosphine oxide pyrazole inhibitors in tumors harboring EGFR C797S mutation
Cancer Res., 79, 2019
6QB6
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BU of 6qb6 by Molmil
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:2019-11-13
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
6QB4
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BU of 6qb4 by Molmil
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:2019-11-13
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
6QB9
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BU of 6qb9 by Molmil
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
5MES
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BU of 5mes by Molmil
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: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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BU of 5mev by Molmil
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: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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BU of 5n7w by Molmil
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
6FS2
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BU of 6fs2 by Molmil
MCL1 in complex with indole acid ligand
Descriptor: 7-(2-methylphenyl)-3-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-1~{H}-indole-2-carboxylic acid, Induced myeloid leukemia cell differentiation protein Mcl-1
Authors:Hargreaves, D.
Deposit date:2018-02-18
Release date:2018-12-26
Last modified:2019-10-02
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
6RNU
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BU of 6rnu by Molmil
BCL-XL in a complex with a covalent small molecule inhibitor
Descriptor: 4-(4-fluorophenyl)-3-fluorosulfonyl-benzoic acid, BROMIDE ION, Bcl-2-like protein 1
Authors:Hargreaves, D.
Deposit date:2019-05-09
Release date:2019-10-02
Last modified:2019-11-20
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Discovery and optimization of covalent Bcl-xL antagonists.
Bioorg.Med.Chem.Lett., 29, 2019
2JIH
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BU of 2jih by Molmil
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
4P38
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BU of 4p38 by Molmil
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
2YIG
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BU of 2yig by Molmil
MMP13 in complex with a novel selective non zinc binding inhibitor
Descriptor: 4-(4-{[(3S)-3-HYDROXY-1-AZABICYCLO[2.2.2]OCT-3-YL]ETHYNYL}PHENOXY)-N-(PYRIDIN-4-YLMETHYL)BENZAMIDE, CALCIUM ION, COLLAGENASE 3, ...
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
2XQB
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BU of 2xqb by Molmil
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:2023-12-20
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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