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4B8D
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BU of 4b8d by Molmil
TENSEGRITY TRIANGLE FROM ENZYMATICALLY MANUFACTURED DNA
Descriptor: 5'-D(*CP*CP*GP*TP*AP*CP*AP)-3', 5'-D(*GP*AP*GP*CP*AP*GP*CP*CP*TP*GP*TP*AP*CP*DGP *GP*AP*CP*AP*TP*CP*A)-3', 5'-D(*GP*GP*CP*TP*GP*CP)-3', ...
Authors:Ducani, C, Kaul, C.D, Moche, M, Shih, W.M, Hogberg, B.
Deposit date:2012-08-26
Release date:2013-06-05
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (4.79 Å)
Cite:Enzymatic Production of 'Monoclonal Stoichiometric' Single-Stranded DNA Oligonucleotides
Nat.Methods, 10, 2013
1HKF
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BU of 1hkf by Molmil
The three dimensional structure of NK cell receptor Nkp44, a triggering partner in natural cytotoxicity
Descriptor: NK CELL ACTIVATING RECEPTOR
Authors:Ponassi, M, Cantoni, C, Biassoni, R, Conte, R, Spallarossa, A, Moretta, A, Moretta, L, Bolognesi, M, Bordo, D.
Deposit date:2003-03-10
Release date:2003-06-11
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:The Three-Dimensional Structure of the Human Nk Cell Receptor Nkp44, a Triggering Partner in Natural Cytotoxicity
Structure, 11, 2003
4GLE
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BU of 4gle by Molmil
SacUVDE in complex with 6-4PP-containing DNA
Descriptor: 5'-D(*CP*GP*TP*CP*GP*TP*CP*AP*AP*GP*GP*AP*CP*GP*C)-3', 5'-D(*GP*CP*GP*TP*CP*CP*(64T)P*(5PY)P*GP*AP*CP*GP*AP*CP*G)-3', SULFATE ION, ...
Authors:Meulenbroek, E.M, Peron Cane, C, Jala, I, Iwai, S, Moolenaar, G.F, Goosen, N, Pannu, N.S.
Deposit date:2012-08-14
Release date:2012-11-21
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:UV damage endonuclease employs a novel dual-dinucleotide flipping mechanism to recognize different DNA lesions.
Nucleic Acids Res., 41, 2013
5NZP
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BU of 5nzp by Molmil
Crystal structure of human 3-phosphoglycerate dehydrogenase in complex with 3-Hydroxybenzisoxazole
Descriptor: 1,2-benzoxazol-3-ol, D-3-phosphoglycerate dehydrogenase
Authors:Unterlass, J.E, Basle, A, Blackburn, T.J, Tucker, J, Cano, C, Noble, M.E.M, Curtin, N.J.
Deposit date:2017-05-14
Release date:2017-06-14
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:Validating and enabling phosphoglycerate dehydrogenase (PHGDH) as a target for fragment-based drug discovery in PHGDH-amplified breast cancer.
Oncotarget, 9, 2018
5OFV
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BU of 5ofv by Molmil
Crystal structure of human 3-phosphoglycerate dehydrogenase in complex with 5-fluoro-2-methylbenzoic acid
Descriptor: 5-fluoranyl-2-methyl-benzoic acid, D-3-phosphoglycerate dehydrogenase
Authors:Unterlass, J.E, Basle, A, Blackburn, T.J, Tucker, J, Cano, C, Noble, M.E.M, Curtin, N.J.
Deposit date:2017-07-11
Release date:2017-08-16
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Validating and enabling phosphoglycerate dehydrogenase (PHGDH) as a target for fragment-based drug discovery in PHGDH-amplified breast cancer.
Oncotarget, 9, 2018
5NZO
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BU of 5nzo by Molmil
Crystal structure of human 3-phosphoglycerate dehydrogenase in complex with 1-methyl-3-phenyl-1H-pyrazol-5-amine
Descriptor: 2-methyl-5-phenyl-pyrazol-3-amine, D-3-phosphoglycerate dehydrogenase
Authors:Unterlass, J.E, Basle, A, Blackburn, T.J, Tucker, J, Cano, C, Noble, M.E.M, Curtin, N.J.
Deposit date:2017-05-14
Release date:2017-06-14
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.29 Å)
Cite:Validating and enabling phosphoglycerate dehydrogenase (PHGDH) as a target for fragment-based drug discovery in PHGDH-amplified breast cancer.
Oncotarget, 9, 2018
5OFW
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BU of 5ofw by Molmil
Crystal structure of human 3-phosphoglycerate dehydrogenase in complex with 3-Chloro-4-fluorobenzamide
Descriptor: 3-chloranyl-4-fluoranyl-benzamide, D-3-phosphoglycerate dehydrogenase
Authors:Unterlass, J.E, Basle, A, Blackburn, T.J, Tucker, J, Cano, C, Noble, M.E.M, Curtin, N.J.
Deposit date:2017-07-11
Release date:2017-08-16
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Validating and enabling phosphoglycerate dehydrogenase (PHGDH) as a target for fragment-based drug discovery in PHGDH-amplified breast cancer.
Oncotarget, 9, 2018
5OFM
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BU of 5ofm by Molmil
Crystal structure of human 3-phosphoglycerate dehydrogenase in complex with 5-amino-1-methyl-1H-indole
Descriptor: 1-methylindol-5-amine, D-3-phosphoglycerate dehydrogenase
Authors:Unterlass, J.E, Basle, A, Blackburn, T.J, Tucker, J, Cano, C, Noble, M.E.M, Curtin, N.J.
Deposit date:2017-07-11
Release date:2017-08-16
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Crystal structure of human 3-phosphoglycerate dehydrogenase in complex with 5-amino-1-methyl-1H-indole
To be published
5LQF
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BU of 5lqf by Molmil
CDK1/CyclinB1/CKS2 in complex with NU6102
Descriptor: Cyclin-dependent kinase 1, Cyclin-dependent kinases regulatory subunit 2, G2/mitotic-specific cyclin-B1, ...
Authors:Coxon, C.R, Anscombe, E, Harnor, S.J, Martin, M.P, Carbain, B.J, Hardcastle, I.R, Harlow, L.K, Korolchuk, S, Matheson, C.J, Noble, M.E, Newell, D.R, Turner, D.M, Sivaprakasam, M, Wang, L.Z, Wong, C, Golding, B.T, Griffin, R.J, Endicott, J.A, Cano, C.
Deposit date:2016-08-17
Release date:2017-01-11
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.06 Å)
Cite:Cyclin-Dependent Kinase (CDK) Inhibitors: Structure-Activity Relationships and Insights into the CDK-2 Selectivity of 6-Substituted 2-Arylaminopurines.
J. Med. Chem., 60, 2017
5N53
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BU of 5n53 by Molmil
Crystal structure of human 3-phosphoglycerate dehydrogenase in complex with N-(3-chloro-4-methoxyphenyl) acetamide
Descriptor: D-3-phosphoglycerate dehydrogenase, ~{N}-(3-chloranyl-4-methoxy-phenyl)ethanamide
Authors:Unterlass, J.E, Basle, A, Blackburn, T.J, Tucker, J, Cano, C, Noble, M.E.M, Curtin, N.J.
Deposit date:2017-02-12
Release date:2017-04-05
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.48 Å)
Cite:Validating and enabling phosphoglycerate dehydrogenase (PHGDH) as a target for fragment-based drug discovery in PHGDH-amplified breast cancer.
Oncotarget, 9, 2018
5N6C
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BU of 5n6c by Molmil
Crystal structure of human 3-phosphoglycerate dehydrogenase in complex with NAD and L-Tartrate
Descriptor: D-3-phosphoglycerate dehydrogenase, L(+)-TARTARIC ACID, NICOTINAMIDE-ADENINE-DINUCLEOTIDE
Authors:Unterlass, J.E, Basle, A, Tucker, J, Cano, C, Noble, M.E.M, Curtin, N.J.
Deposit date:2017-02-14
Release date:2017-11-22
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Structural insights into the enzymatic activity and potential substrate promiscuity of human 3-phosphoglycerate dehydrogenase (PHGDH).
Oncotarget, 8, 2017
5NZQ
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BU of 5nzq by Molmil
Crystal structure of human 3-phosphoglycerate dehydrogenase in complex with 3-(1,3-oxazol-5-yl)aniline.
Descriptor: 3-(1,3-oxazol-5-yl)aniline, D-3-phosphoglycerate dehydrogenase
Authors:Unterlass, J.E, Basle, A, Blackburn, T.J, Tucker, J, Cano, C, Noble, M.E.M, Curtin, N.J.
Deposit date:2017-05-14
Release date:2017-06-14
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Validating and enabling phosphoglycerate dehydrogenase (PHGDH) as a target for fragment-based drug discovery in PHGDH-amplified breast cancer.
Oncotarget, 9, 2018
4C38
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BU of 4c38 by Molmil
PKA-S6K1 Chimera with compound 21e (CCT239066) bound
Descriptor: 4-(1-ethyl-6-methyl-imidazo[4,5-c]pyridin-2-yl)-1,2,5-oxadiazol-3-amine, CAMP-DEPENDENT PROTEIN KINASE CATALYTIC SUBUNIT ALPHA, CAMP-DEPENDENT PROTEIN KINASE INHIBITOR PEPTIDE, ...
Authors:Couty, S, Westwood, I.M, Kalusa, A, Cano, C, Travers, J, Boxall, K, Chow, C.L, Burns, S, Schmitt, J, Pickard, L, Barillari, C, McAndrew, P.C, Clarke, P.A, Linardopoulos, S, Griffin, R.J, Aherne, G.W, Raynaud, F.I, Workman, P, Jones, K, van Montfort, R.L.M.
Deposit date:2013-08-21
Release date:2013-10-09
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.58 Å)
Cite:The discovery of potent ribosomal S6 kinase inhibitors by high-throughput screening and structure-guided drug design.
Oncotarget, 4, 2013
4C33
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BU of 4c33 by Molmil
PKA-S6K1 Chimera Apo
Descriptor: CAMP-DEPENDENT PROTEIN KINASE CATALYTIC SUBUNIT ALPHA, CAMP-DEPENDENT PROTEIN KINASE INHIBITOR ALPHA
Authors:Couty, S, Westwood, I.M, Kalusa, A, Cano, C, Travers, J, Boxall, K, Chow, C.L, Burns, S, Schmitt, J, Pickard, L, Barillari, C, McAndrew, P.C, Clarke, P.A, Linardopoulos, S, Griffin, R.J, Aherne, G.W, Raynaud, F.I, Workman, P, Jones, K, van Montfort, R.L.M.
Deposit date:2013-08-21
Release date:2013-10-09
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:The discovery of potent ribosomal S6 kinase inhibitors by high-throughput screening and structure-guided drug design.
Oncotarget, 4, 2013
4C35
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BU of 4c35 by Molmil
PKA-S6K1 Chimera with compound 1 (NU1085) bound
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, 2-(4-hydroxyphenyl)-1H-benzimidazole-4-carboxamide, CAMP-DEPENDENT PROTEIN KINASE CATALYTIC SUBUNIT ALPHA, ...
Authors:Couty, S, Westwood, I.M, Kalusa, A, Cano, C, Travers, J, Boxall, K, Chow, C.L, Burns, S, Schmitt, J, Pickard, L, Barillari, C, McAndrew, P.C, Clarke, P.A, Linardopoulos, S, Griffin, R.J, Aherne, G.W, Raynaud, F.I, Workman, P, Jones, K, van Montfort, R.L.M.
Deposit date:2013-08-21
Release date:2013-10-09
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.19 Å)
Cite:The discovery of potent ribosomal S6 kinase inhibitors by high-throughput screening and structure-guided drug design.
Oncotarget, 4, 2013
2M2R
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BU of 2m2r by Molmil
Solution structure of MCh-2: A novel inhibitor cystine knot peptide from Momordica charantia
Descriptor: Inhibitor cystine knot peptide MCh-2
Authors:He, W, Chan, L, Clark, R.J, Tang, J, Zeng, G, Franco, O.L, Cantacessi, C, Craik, D.J, Daly, N.L, Tan, N.
Deposit date:2013-01-01
Release date:2013-11-06
Last modified:2023-06-14
Method:SOLUTION NMR
Cite:Novel Inhibitor Cystine Knot Peptides from Momordica charantia.
Plos One, 8, 2013
5AQX
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BU of 5aqx by Molmil
Fragment-based screening of HSP70 sheds light on the functional role of ATP-binding site residues
Descriptor: (1R,2S,3R,5R)-3-((5-(benzyloxy)quinazolin-4-yl)amino)-5-(hydroxymethyl)cyclopentane-1,2-diol, CHLORIDE ION, DIMETHYL SULFOXIDE, ...
Authors:Jones, A.M, Westwood, I.M, Osborne, J.D, Matthews, T.P, Cheeseman, M.D, Rowlands, M.G, Jeganathan, F, Burke, R, Lee, D, Kadi, N, Liu, M, Richards, M, McAndrew, C, Yahya, N, Dobson, S.E, Jones, K, Workman, P, Collins, I, van Montfort, R.L.M.
Deposit date:2015-09-22
Release date:2016-10-05
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.12 Å)
Cite:A fragment-based approach applied to a highly flexible target: Insights and challenges towards the inhibition of HSP70 isoforms.
Sci Rep, 6, 2016
5AQL
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BU of 5aql by Molmil
Fragment-based screening of HSP70 sheds light on the functional role of ATP-binding site residues
Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BAG FAMILY MOLECULAR CHAPERONE REGULATOR 1, GLYCEROL, ...
Authors:Jones, A.M, Westwood, I.M, Osborne, J.D, Matthews, T.P, Cheeseman, M.D, Rowlands, M.G, Jeganathan, F, Burke, R, Lee, D, Kadi, N, Liu, M, Richards, M, McAndrew, C, Yahya, N, Dobson, S.E, Jones, K, Workman, P, Collins, I, van Montfort, R.L.M.
Deposit date:2015-09-22
Release date:2016-10-05
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.69 Å)
Cite:A fragment-based approach applied to a highly flexible target: Insights and challenges towards the inhibition of HSP70 isoforms.
Sci Rep, 6, 2016
5AQV
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BU of 5aqv by Molmil
Fragment-based screening of HSP70 sheds light on the functional role of ATP-binding site residues
Descriptor: (1R,2S,3R,5R)-3-((5-(benzyloxy)quinazolin-4-yl)amino)-5-(hydroxymethyl)cyclopentane-1,2-diol, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BAG FAMILY MOLECULAR CHAPERONE REGULATOR 1, ...
Authors:Jones, A.M, Westwood, I.M, Osborne, J.D, Matthews, T.P, Cheeseman, M.D, Rowlands, M.G, Jeganathan, F, Burke, R, Lee, D, Kadi, N, Liu, M, Richards, M, McAndrew, C, Yahya, N, Dobson, S.E, Jones, K, Workman, P, Collins, I, van Montfort, R.L.M.
Deposit date:2015-09-22
Release date:2016-10-05
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:A fragment-based approach applied to a highly flexible target: Insights and challenges towards the inhibition of HSP70 isoforms.
Sci Rep, 6, 2016
5AQJ
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BU of 5aqj by Molmil
Fragment-based screening of HSP70 sheds light on the functional role of ATP-binding site residues
Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 9H-purine-6,8-diamine, BAG FAMILY MOLECULAR CHAPERONE REGULATOR 1, ...
Authors:Jones, A.M, Westwood, I.M, Osborne, J.D, Matthews, T.P, Cheeseman, M.D, Rowlands, M.G, Jeganathan, F, Burke, R, Lee, D, Kadi, N, Liu, M, Richards, M, McAndrew, C, Yahya, N, Dobson, S.E, Jones, K, Workman, P, Collins, I, van Montfort, R.L.M.
Deposit date:2015-09-22
Release date:2016-10-05
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.96 Å)
Cite:A fragment-based approach applied to a highly flexible target: Insights and challenges towards the inhibition of HSP70 isoforms.
Sci Rep, 6, 2016
5AQN
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BU of 5aqn by Molmil
Fragment-based screening of HSP70 sheds light on the functional role of ATP-binding site residues
Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BAG FAMILY MOLECULAR CHAPERONE REGULATOR 1, BENZOFURO[3,2-D]PYRIMIDIN-4(3H)-ONE, ...
Authors:Jones, A.M, Westwood, I.M, Osborne, J.D, Matthews, T.P, Cheeseman, M.D, Rowlands, M.G, Jeganathan, F, Burke, R, Lee, D, Kadi, N, Liu, M, Richards, M, McAndrew, C, Yahya, N, Dobson, S.E, Jones, K, Workman, P, Collins, I, van Montfort, R.L.M.
Deposit date:2015-09-22
Release date:2016-10-05
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.45 Å)
Cite:A fragment-based approach applied to a highly flexible target: Insights and challenges towards the inhibition of HSP70 isoforms.
Sci Rep, 6, 2016
5AP6
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BU of 5ap6 by Molmil
Naturally Occurring Mutations in the MPS1 Gene Predispose Cells to Kinase Inhibitor Drug Resistance.
Descriptor: 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, DUAL SPECIFICITY PROTEIN KINASE TTK, ...
Authors:Gurden, M.D, Westwood, I.M, Faisal, A, Naud, S, Cheung, K.M, McAndrew, C, Wood, A, Schmitt, J, Boxall, K, Mak, G, Workman, P, Burke, R, Hoelder, S, Blagg, J, van Montfort, R, Linardopoulos, S.
Deposit date:2015-09-14
Release date:2015-09-23
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Naturally Occurring Mutations in the Mps1 Gene Predispose Cells to Kinase Inhibitor Drug Resistance.
Cancer Res., 75, 2015
5AQU
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BU of 5aqu by Molmil
Fragment-based screening of HSP70 sheds light on the functional role of ATP-binding site residues
Descriptor: (1S,2R,3R,5R)-3-(HYDROXYMETHYL)-5-((5-METHOXYQUINAZOLIN-4-YL)AMINO)CYCLOPENTANE-1,2-DIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BAG FAMILY MOLECULAR CHAPERONE REGULATOR 1, ...
Authors:Jones, A.M, Westwood, I.M, Osborne, J.D, Matthews, T.P, Cheeseman, M.D, Rowlands, M.G, Jeganathan, F, Burke, R, Lee, D, Kadi, N, Liu, M, Richards, M, McAndrew, C, Yahya, N, Dobson, S.E, Jones, K, Workman, P, Collins, I, van Montfort, R.L.M.
Deposit date:2015-09-22
Release date:2016-10-05
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.92 Å)
Cite:A fragment-based approach applied to a highly flexible target: Insights and challenges towards the inhibition of HSP70 isoforms.
Sci Rep, 6, 2016
5AQO
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BU of 5aqo by Molmil
Fragment-based screening of HSP70 sheds light on the functional role of ATP-binding site residues
Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 6-METHYLQUINAZOLIN-4-AMINE, BAG FAMILY MOLECULAR CHAPERONE REGULATOR 1, ...
Authors:Jones, A.M, Westwood, I.M, Osborne, J.D, Matthews, T.P, Cheeseman, M.D, Rowlands, M.G, Jeganathan, F, Burke, R, Lee, D, Kadi, N, Liu, M, Richards, M, McAndrew, C, Yahya, N, Dobson, S.E, Jones, K, Workman, P, Collins, I, van Montfort, R.L.M.
Deposit date:2015-09-22
Release date:2016-10-05
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.12 Å)
Cite:A fragment-based approach applied to a highly flexible target: Insights and challenges towards the inhibition of HSP70 isoforms.
Sci Rep, 6, 2016
5AQG
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BU of 5aqg by Molmil
Fragment-based screening of HSP70 sheds light on the functional role of ATP-binding site residues
Descriptor: (2R,3R,4S,5R)-2-(3-AMINO-5-METHYL-1,4,5,6,8-PENTAAZAACENAPHTHYLEN-1(5H)-YL)-5-(HYDROXYMETHYL)TETRAHYDROFURAN-3,4-DIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BAG FAMILY MOLECULAR CHAPERONE REGULATOR 1, ...
Authors:Jones, A.M, Westwood, I.M, Osborne, J.D, Matthews, T.P, Cheeseman, M.D, Rowlands, M.G, Jeganathan, F, Burke, R, Lee, D, Kadi, N, Liu, M, Richards, M, McAndrew, C, Yahya, N, Dobson, S.E, Jones, K, Workman, P, Collins, I, van Montfort, R.L.M.
Deposit date:2015-09-22
Release date:2016-10-05
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.24 Å)
Cite:A fragment-based approach applied to a highly flexible target: Insights and challenges towards the inhibition of HSP70 isoforms.
Sci Rep, 6, 2016

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