6G0R
 
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with an acetylated POLR2A peptide (K775ac/K778ac) | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, DNA-directed RNA polymerase II subunit RPB1 | | Authors: | Filippakopoulos, P, Picaud, S, Pike, A.C.W, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C. | | Deposit date: | 2018-03-19 | | Release date: | 2018-11-28 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Interactome Rewiring Following Pharmacological Targeting of BET Bromodomains.
Mol. Cell, 73, 2019
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6G4S
 | | Cryo-EM structure of a late human pre-40S ribosomal subunit - State B | | Descriptor: | 40S ribosomal protein S11, 40S ribosomal protein S13, 40S ribosomal protein S14, ... | | Authors: | Ameismeier, M, Cheng, J, Berninghausen, O, Beckmann, R. | | Deposit date: | 2018-03-28 | | Release date: | 2018-06-06 | | Last modified: | 2024-05-15 | | Method: | ELECTRON MICROSCOPY (4 Å) | | Cite: | Visualizing late states of human 40S ribosomal subunit maturation.
Nature, 558, 2018
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6G0E
 | | BRD4 (BD1) in complex with APSC-derived ligands | | Descriptor: | 4-[2-(4-cyclohexylpiperazin-4-ium-1-yl)-2-oxidanylidene-ethyl]sulfanyl-1-ethyl-quinolin-2-one, Bromodomain-containing protein 4, FORMIC ACID, ... | | Authors: | Pretzel, J, Humbeck, L. | | Deposit date: | 2018-03-18 | | Release date: | 2020-01-08 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.613 Å) | | Cite: | Discovery of an Unexpected Similarity in Ligand Binding Between BRD4 and PPARgamma
Chemrxiv, 2019
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6G0G
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6G0O
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with an acetylated ATRX peptide (K1030ac/K1033ac) | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, Transcriptional regulator ATRX | | Authors: | Filippakopoulos, P, Picaud, S, Newman, J, Sorrell, F, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C. | | Deposit date: | 2018-03-19 | | Release date: | 2018-11-28 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Interactome Rewiring Following Pharmacological Targeting of BET Bromodomains.
Mol. Cell, 73, 2019
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6G4W
 | | Cryo-EM structure of a late human pre-40S ribosomal subunit - State A | | Descriptor: | 18S ribosomal RNA, 40S ribosomal protein S11, 40S ribosomal protein S13, ... | | Authors: | Ameismeier, M, Cheng, J, Berninghausen, O, Beckmann, R. | | Deposit date: | 2018-03-28 | | Release date: | 2018-06-06 | | Last modified: | 2024-05-15 | | Method: | ELECTRON MICROSCOPY (4.5 Å) | | Cite: | Visualizing late states of human 40S ribosomal subunit maturation.
Nature, 558, 2018
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6FY4
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6GKO
 | | Mouse thymidylate synthase cocrystallized with dUMP and soaked in phenolphthalein | | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 3,3-bis(4-hydroxyphenyl)-2-benzofuran-1-one, DIMETHYL SULFOXIDE, ... | | Authors: | Maj, P, Wilk, P, Jarmula, A, Weiss, M.S, Rode, W. | | Deposit date: | 2018-05-21 | | Release date: | 2019-06-05 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.839 Å) | | Cite: | Thymidylate synthase fragment screening
To Be Published
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6GNJ
 | | Exoenzyme S from Pseudomonas aeruginosa in complex with human 14-3-3 protein beta, trimeric crystal form in complex with STO1101 | | Descriptor: | 14-3-3 protein beta/alpha, 3-(12-oxidanylidene-7-thia-9,11-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),2(6),9-trien-10-yl)propanoic acid, Exoenzyme S | | Authors: | Karlberg, T, Pinto, A.F, Hornyak, P, Thorsell, A.G, Nareoja, K, Schuler, H. | | Deposit date: | 2018-05-31 | | Release date: | 2018-09-26 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (3.24 Å) | | Cite: | 14-3-3 proteins activate Pseudomonas exotoxins-S and -T by chaperoning a hydrophobic surface.
Nat Commun, 9, 2018
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6GWS
 | | Crystal structure of human PCNA in complex with three p15 peptides | | Descriptor: | PCNA-associated factor, Proliferating cell nuclear antigen | | Authors: | De March, M, Merino, N, Gonzalez-Magana, A, Romano-Moreno, M, Onesti, S, Blanco, F.J, De Biasio, A. | | Deposit date: | 2018-06-25 | | Release date: | 2018-08-22 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | p15PAF binding to PCNA modulates the DNA sliding surface.
Nucleic Acids Res., 46, 2018
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6H50
 | | Crystal structure of human KDM5B in complex with compound 34a | | Descriptor: | 1,2-ETHANEDIOL, 8-[4-(1-methylpiperidin-4-yl)pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one, DIMETHYL SULFOXIDE, ... | | Authors: | Le Bihan, Y.V, Velupillai, S, van Montfort, R.L.M. | | Deposit date: | 2018-07-23 | | Release date: | 2019-06-12 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.19 Å) | | Cite: | C8-substituted pyrido[3,4-d]pyrimidin-4(3H)-ones: Studies towards the identification of potent, cell penetrant Jumonji C domain containing histone lysine demethylase 4 subfamily (KDM4) inhibitors, compound profiling in cell-based target engagement assays.
Eur.J.Med.Chem., 177, 2019
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6GJY
 | | Cyclophilin A complexed with tri-vector ligand 5. | | Descriptor: | Peptidyl-prolyl cis-trans isomerase A, ethyl 2-[[(4-aminophenyl)methyl-prop-2-ynyl-carbamoyl]amino]ethanoate | | Authors: | Georgiou, C, De Simone, A, Walkinshaw, M.D, Michel, J. | | Deposit date: | 2018-05-17 | | Release date: | 2018-11-07 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.29 Å) | | Cite: | A computationally designed binding mode flip leads to a novel class of potent tri-vector cyclophilin inhibitors.
Chem Sci, 10, 2019
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6GIS
 | | Structural basis of human clamp sliding on DNA | | Descriptor: | DNA (5'-D(P*AP*TP*AP*CP*GP*AP*TP*GP*GP*G)-3'), DNA (5'-D(P*CP*CP*CP*AP*TP*CP*GP*TP*AP*T)-3'), Proliferating cell nuclear antigen | | Authors: | De March, M, Merino, N, Barrera-Vilarmau, S, Crehuet, R, Onesti, S, Blanco, F.J, De Biasio, A. | | Deposit date: | 2018-05-15 | | Release date: | 2018-05-30 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.82 Å) | | Cite: | Structural basis of human PCNA sliding on DNA.
Nat Commun, 8, 2017
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6GJP
 | | Cyclophilin A complexed with tri-vector ligand 7. | | Descriptor: | Peptidyl-prolyl cis-trans isomerase A, ethyl 2-[[(4-aminophenyl)methyl-(cyclopropylmethyl)carbamoyl]amino]ethanoate | | Authors: | Georgiou, C, De Simone, A, Walkinshaw, M.D, Michel, J. | | Deposit date: | 2018-05-16 | | Release date: | 2018-11-07 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | A computationally designed binding mode flip leads to a novel class of potent tri-vector cyclophilin inhibitors.
Chem Sci, 10, 2019
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6GZH
 | | Crystal Structure of Human CDK9/cyclinT1 with A86 | | Descriptor: | Cyclin-T1, Cyclin-dependent kinase 9, GLYCEROL, ... | | Authors: | Ben-neriah, Y, Venkatachalam, A, Minzel, W, Fink, A, Snir-Alkalay, I, Vacca, J. | | Deposit date: | 2018-07-04 | | Release date: | 2018-08-29 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (3.17 Å) | | Cite: | Small Molecules Co-targeting CKI alpha and the Transcriptional Kinases CDK7/9 Control AML in Preclinical Models.
Cell, 175, 2018
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6H4Z
 | | Crystal structure of human KDM5B in complex with compound 16a | | Descriptor: | 1,2-ETHANEDIOL, 8-[4-[2-[4-(3-chlorophenyl)piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one, DIMETHYL SULFOXIDE, ... | | Authors: | Le Bihan, Y.V, Velupillai, S, van Montfort, R.L.M. | | Deposit date: | 2018-07-23 | | Release date: | 2019-06-12 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | C8-substituted pyrido[3,4-d]pyrimidin-4(3H)-ones: Studies towards the identification of potent, cell penetrant Jumonji C domain containing histone lysine demethylase 4 subfamily (KDM4) inhibitors, compound profiling in cell-based target engagement assays.
Eur.J.Med.Chem., 177, 2019
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6GJN
 | | Cyclophilin A complexed with tri-vector ligand 15. | | Descriptor: | 1-[(4-aminophenyl)methyl]-3-[2-[(2~{R})-2-(2-bromophenyl)pyrrolidin-1-yl]-2-oxidanylidene-ethyl]-1-[(2-methyl-1,2,3,4-tetrazol-5-yl)methyl]urea, FORMIC ACID, GLYCEROL, ... | | Authors: | Georgiou, C, De Simone, A, Walkinshaw, M.D, Michel, J. | | Deposit date: | 2018-05-16 | | Release date: | 2018-11-07 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | A computationally designed binding mode flip leads to a novel class of potent tri-vector cyclophilin inhibitors.
Chem Sci, 10, 2019
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6GN0
 | | Exoenzyme S from Pseudomonas aeruginosa in complex with human 14-3-3 protein beta, tetrameric crystal form | | Descriptor: | 14-3-3 protein beta/alpha, Exoenzyme S | | Authors: | Karlberg, T, Pinto, A.F, Hornyak, P, Nareoja, K, Schuler, H. | | Deposit date: | 2018-05-29 | | Release date: | 2018-09-26 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (3.24 Å) | | Cite: | 14-3-3 proteins activate Pseudomonas exotoxins-S and -T by chaperoning a hydrophobic surface.
Nat Commun, 9, 2018
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6GNN
 | | Exoenzyme T from Pseudomonas aeruginosa in complex with human 14-3-3 protein beta, tetrameric crystal form bound to STO1101 | | Descriptor: | 14-3-3 protein beta/alpha, 3-(12-oxidanylidene-7-thia-9,11-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),2(6),9-trien-10-yl)propanoic acid, Exoenzyme T | | Authors: | Karlberg, T, Pinto, A.F, Hornyak, P, Thorsell, A.G, Nareoja, K, Schuler, H. | | Deposit date: | 2018-05-31 | | Release date: | 2018-09-26 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (3.79 Å) | | Cite: | 14-3-3 proteins activate Pseudomonas exotoxins-S and -T by chaperoning a hydrophobic surface.
Nat Commun, 9, 2018
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6GN8
 | | Exoenzyme S from Pseudomonas aeruginosa in complex with human 14-3-3 protein beta, trimeric crystal form | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 14-3-3 protein beta/alpha, Exoenzyme S | | Authors: | Karlberg, T, Pinto, A.F, Hornyak, P, Thorsell, A.G, Nareoja, K, Schuler, H. | | Deposit date: | 2018-05-30 | | Release date: | 2018-09-26 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.34 Å) | | Cite: | 14-3-3 proteins activate Pseudomonas exotoxins-S and -T by chaperoning a hydrophobic surface.
Nat Commun, 9, 2018
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6GYJ
 | | Mouse thymidylate synthase crystal soaked in phenolphthalein | | Descriptor: | 3,3-bis(4-hydroxyphenyl)-2-benzofuran-1-one, DIMETHYL SULFOXIDE, SULFATE ION, ... | | Authors: | Maj, P, Jarmula, A, Wilk, P, Weiss, M.S, Rode, W. | | Deposit date: | 2018-06-30 | | Release date: | 2019-08-28 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Thymidylate synthase fragment screening
To be published
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6G07
 | | RORGT (264-518;C455S) IN COMPLEX WITH INVERSE AGONIST "CPD-9" AND RIP140 PEPTIDE AT 1.66A | | Descriptor: | Nuclear receptor ROR-gamma, Nuclear receptor-interacting protein 1, ~{N}-[5-chloranyl-6-[(1~{S})-1-phenylethoxy]pyridin-3-yl]-2-(4-ethylsulfonylphenyl)ethanamide | | Authors: | Kallen, J. | | Deposit date: | 2018-03-16 | | Release date: | 2018-07-18 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.66 Å) | | Cite: | Optimizing a Weakly Binding Fragment into a Potent ROR gamma t Inverse Agonist with Efficacy in an in Vivo Inflammation Model.
J. Med. Chem., 61, 2018
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6G0P
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with an acetylated E2F1 peptide (K117ac/K120ac) | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, Transcription factor E2F1 | | Authors: | Filippakopoulos, P, Picaud, S, Krojer, T, Sorrell, F, Pike, A.C.W, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C. | | Deposit date: | 2018-03-19 | | Release date: | 2018-11-28 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Interactome Rewiring Following Pharmacological Targeting of BET Bromodomains.
Mol. Cell, 73, 2019
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6G6R
 | | Human Methionine Adenosyltransferase II with SAMe and PPNP | | Descriptor: | (DIPHOSPHONO)AMINOPHOSPHONIC ACID, 1,2-ETHANEDIOL, MAGNESIUM ION, ... | | Authors: | Panmanee, J, Antonyuk, S.V, Hasnain, S.S. | | Deposit date: | 2018-04-02 | | Release date: | 2019-04-10 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Control and regulation of S-Adenosylmethionine biosynthesis by the regulatory beta subunit and quinolone-based compounds.
Febs J., 286, 2019
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6GJL
 | | Cyclophilin A complexed with tri-vector ligand 10. | | Descriptor: | Peptidyl-prolyl cis-trans isomerase A, ethyl 2-[[(4-aminophenyl)methyl-(1~{H}-1,2,3,4-tetrazol-5-ylmethyl)carbamoyl]amino]ethanoate | | Authors: | Georgiou, C, De Simone, A, Walkinshaw, M.D, Michel, J. | | Deposit date: | 2018-05-16 | | Release date: | 2018-11-07 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.16 Å) | | Cite: | A computationally designed binding mode flip leads to a novel class of potent tri-vector cyclophilin inhibitors.
Chem Sci, 10, 2019
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