4QTC
 
 | | Structure of human haspin (GSG2) in complex with SCH772984 revealing the first type-I binding mode | | Descriptor: | (3R)-1-(2-oxo-2-{4-[4-(pyrimidin-2-yl)phenyl]piperazin-1-yl}ethyl)-N-[3-(pyridin-4-yl)-2H-indazol-5-yl]pyrrolidine-3-carboxamide, (4S)-2-METHYL-2,4-PENTANEDIOL, GLYCEROL, ... | | Authors: | Chaikuad, A, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2014-07-07 | | Release date: | 2014-07-23 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | A unique inhibitor binding site in ERK1/2 is associated with slow binding kinetics.
Nat.Chem.Biol., 10, 2014
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4QTD
 | | Structure of human JNK1 in complex with SCH772984 and the AMPPNP-hydrolysed triphosphate revealing the second type-I binding mode | | Descriptor: | (3R)-1-(2-oxo-2-{4-[4-(pyrimidin-2-yl)phenyl]piperazin-1-yl}ethyl)-N-[3-(pyridin-4-yl)-2H-indazol-5-yl]pyrrolidine-3-carboxamide, 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | Authors: | Chaikuad, A, Keates, T, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2014-07-07 | | Release date: | 2014-07-23 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | A unique inhibitor binding site in ERK1/2 is associated with slow binding kinetics.
Nat.Chem.Biol., 10, 2014
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4QSS
 | | Structure of the bromodomain of human ATPase family AAA domain-containing protein 2 (ATAD2) in complex with N-Methyl-2-pyrrolidone (NMP) | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 1-methylpyrrolidin-2-one, ATPase family AAA domain-containing protein 2, ... | | Authors: | Chaikuad, A, Felletar, I, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2014-07-06 | | Release date: | 2014-07-23 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure-based approaches towards identification of fragments for the low-druggability ATAD2 bromodomain
MedChemComm, 5, 2014
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4QSR
 | | Structure of the bromodomain of human ATPase family AAA domain-containing protein 2 (ATAD2) with bound MPD | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, ATPase family AAA domain-containing protein 2, GLYCEROL, ... | | Authors: | Chaikuad, A, Felletar, I, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2014-07-06 | | Release date: | 2014-07-23 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure-based approaches towards identification of fragments for the low-druggability ATAD2 bromodomain
MedChemComm, 5, 2014
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4QSX
 | | Structure of the bromodomain of human ATPase family AAA domain-containing protein 2 (ATAD2) in complex with 3'-deoxy thymidine | | Descriptor: | 1,2-ETHANEDIOL, 1-[(2R,5S)-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-methylpyrimidine-2,4(1H,3H)-dione, ATPase family AAA domain-containing protein 2, ... | | Authors: | Chaikuad, A, Felletar, I, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2014-07-06 | | Release date: | 2014-07-23 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Structure-based approaches towards identification of fragments for the low-druggability ATAD2 bromodomain
MedChemComm, 5, 2014
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4QST
 | | Structure of the bromodomain of human ATPase family AAA domain-containing protein 2 (ATAD2) in complex with 1-methylquinolin 2-one | | Descriptor: | 1,2-ETHANEDIOL, 1-METHYLQUINOLIN-2(1H)-ONE, ATPase family AAA domain-containing protein 2, ... | | Authors: | Chaikuad, A, Felletar, I, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2014-07-06 | | Release date: | 2014-07-23 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Structure-based approaches towards identification of fragments for the low-druggability ATAD2 bromodomain
MedChemComm, 5, 2014
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3Q4S
 | | Crystal Structure of Human Glycogenin-1 (GYG1), apo form | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Glycogenin-1 | | Authors: | Chaikuad, A, Froese, D.S, Yue, W.W, Krysztofinska, E, von Delft, F, Weigelt, J, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Oppermann, O, Structural Genomics Consortium (SGC) | | Deposit date: | 2010-12-24 | | Release date: | 2011-02-09 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Conformational plasticity of glycogenin and its maltosaccharide substrate during glycogen biogenesis.
Proc.Natl.Acad.Sci.USA, 108, 2011
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3RMU
 | | Crystal structure of human Methylmalonyl-CoA epimerase, MCEE | | Descriptor: | 1,2-ETHANEDIOL, COBALT (II) ION, Methylmalonyl-CoA epimerase, ... | | Authors: | Chaikuad, A, Krysztofinska, E, Froese, D.S, Yue, W.W, Vollmar, M, Muniz, J.R.C, von Delft, F, Weigelt, J, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Oppermann, U, Structural Genomics Consortium (SGC) | | Deposit date: | 2011-04-21 | | Release date: | 2011-05-11 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Crystal structure of human Methylmalonyl-CoA epimerase, MCEE
To be Published
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3PFW
 | | Crystal structure of human sperm-specific glyceraldehyde-3-phosphate dehydrogenase (GAPDS) complex with NAD, a binary form | | Descriptor: | GLYCEROL, Glyceraldehyde-3-phosphate dehydrogenase, testis-specific, ... | | Authors: | Chaikuad, A, Shafqat, N, Yue, W.W, Cocking, R, Bray, J.E, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Bountra, C, Oppermann, U, Structural Genomics Consortium (SGC) | | Deposit date: | 2010-10-29 | | Release date: | 2010-12-15 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Structure and kinetic characterization of human sperm-specific glyceraldehyde-3-phosphate dehydrogenase, GAPDS.
Biochem.J., 435, 2011
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3RMV
 | | Crystal Structure of Human Glycogenin-1 (GYG1) T83M mutant complexed with manganese and UDP | | Descriptor: | 1,2-ETHANEDIOL, Glycogenin-1, MAGNESIUM ION, ... | | Authors: | Chaikuad, A, Froese, D.S, Yue, W.W, Krysztofinska, E, von Delft, F, Weigelt, J, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Oppermann, U, Structural Genomics Consortium (SGC) | | Deposit date: | 2011-04-21 | | Release date: | 2011-05-18 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Conformational plasticity of glycogenin and its maltosaccharide substrate during glycogen biogenesis.
Proc.Natl.Acad.Sci.USA, 108, 2011
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3T7O
 | | Crystal Structure of Human Glycogenin-1 (GYG1) complexed with manganese, UDP-Glucose and glucose | | Descriptor: | 1,2-ETHANEDIOL, Glycogenin-1, MANGANESE (II) ION, ... | | Authors: | Chaikuad, A, Froese, D.S, Krysztofinska, E, von Delft, F, Weigelt, J, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Oppermann, U, Yue, W.W, Structural Genomics Consortium (SGC) | | Deposit date: | 2011-07-30 | | Release date: | 2011-08-31 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Conformational plasticity of glycogenin and its maltosaccharide substrate during glycogen biogenesis.
Proc.Natl.Acad.Sci.USA, 108, 2011
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3QVB
 | | Crystal Structure of Human Glycogenin-1 (GYG1) complexed with manganese and UDP | | Descriptor: | 1,2-ETHANEDIOL, Glycogenin-1, MANGANESE (II) ION, ... | | Authors: | Chaikuad, A, Froese, D.S, Yue, W.W, Krysztofinska, E, von Delft, F, Weigelt, J, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Oppermann, U, Structural Genomics Consortium (SGC) | | Deposit date: | 2011-02-25 | | Release date: | 2011-03-23 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.26 Å) | | Cite: | Conformational plasticity of glycogenin and its maltosaccharide substrate during glycogen biogenesis.
Proc.Natl.Acad.Sci.USA, 108, 2011
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3QVE
 | | Crystal structure of human HMG box-containing protein 1, HBP1 | | Descriptor: | 1,2-ETHANEDIOL, HMG box-containing protein 1, SULFATE ION | | Authors: | Chaikuad, A, Krysztofinska, E, Cocking, R, Vollmar, M, Yue, W.W, Krojer, T, Ugochukwu, E, Filippakopoulos, P, von Delft, F, Arrowsmith, C.H, Weigelt, J, Edwards, A.M, Bountra, C, Oppermann, U, Structural Genomics Consortium, Structural Genomics Consortium (SGC) | | Deposit date: | 2011-02-25 | | Release date: | 2011-03-16 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.04 Å) | | Cite: | Crystal structure of human HMG box-containing protein 1, HBP1
To be Published
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3T7N
 | | Crystal Structure of Human Glycogenin-1 (GYG1) complexed with manganese and UDP, in a monoclinic closed form | | Descriptor: | Glycogenin-1, MANGANESE (II) ION, URIDINE-5'-DIPHOSPHATE | | Authors: | Chaikuad, A, Froese, D.S, Krysztofinska, E, von Delft, F, Weigelt, J, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Oppermann, U, Yue, W.W, Structural Genomics Consortium (SGC) | | Deposit date: | 2011-07-30 | | Release date: | 2011-08-31 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Conformational plasticity of glycogenin and its maltosaccharide substrate during glycogen biogenesis.
Proc.Natl.Acad.Sci.USA, 108, 2011
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3T7M
 | | Crystal Structure of Human Glycogenin-1 (GYG1) complexed with manganese and UDP, in a triclinic closed form | | Descriptor: | 1,2-ETHANEDIOL, Glycogenin-1, MANGANESE (II) ION, ... | | Authors: | Chaikuad, A, Froese, D.S, Krysztofinska, E, von Delft, F, Weigelt, J, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Oppermann, U, Yue, W.W, Structural Genomics Consortium (SGC) | | Deposit date: | 2011-07-30 | | Release date: | 2011-08-31 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Conformational plasticity of glycogenin and its maltosaccharide substrate during glycogen biogenesis.
Proc.Natl.Acad.Sci.USA, 108, 2011
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3RMW
 | | Crystal Structure of Human Glycogenin-1 (GYG1) T83M mutant complexed with manganese and UDP-glucose | | Descriptor: | 1,2-ETHANEDIOL, Glycogenin-1, MAGNESIUM ION, ... | | Authors: | Chaikuad, A, Froese, D.S, Yue, W.W, Krysztofinska, E, von Delft, F, Weigelt, J, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Oppermann, U, Structural Genomics Consortium (SGC) | | Deposit date: | 2011-04-21 | | Release date: | 2011-05-11 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Conformational plasticity of glycogenin and its maltosaccharide substrate during glycogen biogenesis.
Proc.Natl.Acad.Sci.USA, 108, 2011
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3U2U
 | | Crystal Structure of Human Glycogenin-1 (GYG1) complexed with manganese, UDP and maltotetraose | | Descriptor: | GLYCEROL, Glycogenin-1, MANGANESE (II) ION, ... | | Authors: | Chaikuad, A, Froese, D.S, Krysztofinska, E, von Delft, F, Weigelt, J, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Oppermann, U, Yue, W.W, Structural Genomics Consortium (SGC) | | Deposit date: | 2011-10-04 | | Release date: | 2011-11-02 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Conformational plasticity of glycogenin and its maltosaccharide substrate during glycogen biogenesis.
Proc.Natl.Acad.Sci.USA, 108, 2011
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3U2T
 | | Crystal Structure of Human Glycogenin-1 (GYG1) complexed with manganese | | Descriptor: | 1,2-ETHANEDIOL, Glycogenin-1, MANGANESE (II) ION | | Authors: | Chaikuad, A, Froese, D.S, Krysztofinska, E, von Delft, F, Weigelt, J, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Oppermann, U, Yue, W.W, Structural Genomics Consortium (SGC) | | Deposit date: | 2011-10-04 | | Release date: | 2011-11-02 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Conformational plasticity of glycogenin and its maltosaccharide substrate during glycogen biogenesis.
Proc.Natl.Acad.Sci.USA, 108, 2011
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4XUA
 | | Crystal Structure of the bromodomain of human BAZ2B in complex with E11919 BAZ2-ICR analogue | | Descriptor: | 1,2-ETHANEDIOL, 4-{1-[2-(4-methyl-1H-1,2,3-triazol-1-yl)ethyl]-4-phenyl-1H-imidazol-5-yl}benzonitrile, Bromodomain adjacent to zinc finger domain protein 2B | | Authors: | Chaikuad, A, Felletar, I, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2015-01-25 | | Release date: | 2015-03-11 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Structure Enabled Design of BAZ2-ICR, A Chemical Probe Targeting the Bromodomains of BAZ2A and BAZ2B.
J.Med.Chem., 58, 2015
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5J1V
 | | Crystal structure of human CLK1 in complex with pyrido[3,4-g]quinazoline derivative ZW29 (compound 13) | | Descriptor: | Dual specificity protein kinase CLK1, GLYCEROL, pyrido[3,4-g]quinazoline-2,10-diamine | | Authors: | Chaikuad, A, Esvan, Y.J, Zeinyeh, W, Boibessot, T, Nauton, L, Thery, V, Loaec, N, Meijer, L, Giraud, F, Moreau, P, Anizon, F, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2016-03-29 | | Release date: | 2016-05-04 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.52 Å) | | Cite: | Discovery of pyrido[3,4-g]quinazoline derivatives as CMGC family protein kinase inhibitors: Design, synthesis, inhibitory potency and X-ray co-crystal structure.
Eur.J.Med.Chem., 118, 2016
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7Z73
 | | Crystal structure of p63 tetramerization domain in complex with darpin 8F1 | | Descriptor: | Darpin 8F1, Isoform 2 of Tumor protein 63 | | Authors: | Chaikuad, A, Strubel, A, Doetsch, V, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2022-03-14 | | Release date: | 2022-07-06 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.27 Å) | | Cite: | Designed Ankyrin Repeat Proteins as a tool box for analyzing p63.
Cell Death Differ., 29, 2022
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7Z72
 | | Crystal structure of p63 SAM in complex with darpin A5 | | Descriptor: | DI(HYDROXYETHYL)ETHER, Darpin A5, Isoform 9 of Tumor protein 63 | | Authors: | Chaikuad, A, Strubel, A, Doetsch, V, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2022-03-14 | | Release date: | 2022-07-06 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Designed Ankyrin Repeat Proteins as a tool box for analyzing p63.
Cell Death Differ., 29, 2022
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7Z71
 | | Crystal structure of p63 DBD in complex with darpin C14 | | Descriptor: | Darpin C14, Isoform 4 of Tumor protein 63, ZINC ION | | Authors: | Chaikuad, A, Strubel, A, Doetsch, V, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2022-03-14 | | Release date: | 2022-07-06 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Designed Ankyrin Repeat Proteins as a tool box for analyzing p63.
Cell Death Differ., 29, 2022
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3KHU
 | | Crystal structure of human UDP-glucose dehydrogenase Glu161Gln, in complex with thiohemiacetal intermediate | | Descriptor: | 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, UDP-glucose 6-dehydrogenase, ... | | Authors: | Chaikuad, A, Egger, S, Yue, W.W, Guo, K, Sethi, R, Filippakopoulos, P, Muniz, J.R.C, von Delft, F, Bountra, C, Arrowsmith, C.H, Weigelt, J, Edwards, A.M, Kavanagh, K.L, Nidetzky, B, Oppermann, U, Structural Genomics Consortium (SGC) | | Deposit date: | 2009-10-30 | | Release date: | 2009-11-17 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structural and Kinetic Evidence That Catalytic Reaction of Human UDP-glucose 6-Dehydrogenase Involves Covalent Thiohemiacetal and Thioester Enzyme Intermediates.
J.Biol.Chem., 287, 2012
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8CPH
 | | Crystal structure of PPAR gamma (PPARG) in complex with WY-14643 (inactive form) | | Descriptor: | 2-({4-CHLORO-6-[(2,3-DIMETHYLPHENYL)AMINO]PYRIMIDIN-2-YL}SULFANYL)ACETIC ACID, Peroxisome proliferator-activated receptor gamma | | Authors: | Chaikuad, A, Merk, D, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2023-03-02 | | Release date: | 2023-07-12 | | Last modified: | 2023-07-19 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Targeting the Alternative Vitamin E Metabolite Binding Site Enables Noncanonical PPAR gamma Modulation.
J.Am.Chem.Soc., 145, 2023
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