5LUX
 
 | | Homeobox transcription factor CDX1 bound to methylated DNA | | Descriptor: | DNA (5'-D(P*GP*AP*GP*GP*TP*(5CM)P*GP*TP*AP*AP*AP*AP*CP*AP*CP*AP*A)-3'), DNA (5'-D(P*GP*GP*AP*GP*GP*TP*(5CM)P*GP*TP*AP*AP*AP*AP*CP*AP*CP*AP*A)-3'), DNA (5'-D(P*TP*TP*GP*TP*GP*TP*TP*TP*TP*AP*(5CM)P*GP*AP*CP*CP*TP*C)-3'), ... | | Authors: | Morgunova, E, Popov, A, Taipale, J. | | Deposit date: | 2016-09-12 | | Release date: | 2017-05-17 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (3.23 Å) | | Cite: | Impact of cytosine methylation on DNA binding specificities of human transcription factors.
Science, 356, 2017
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5LYC
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5LVI
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5LVM
 | | Human PDK1 Kinase Domain in Complex with Adenine Bound to the ATP-Binding Site | | Descriptor: | 3-phosphoinositide-dependent protein kinase 1, ADENINE, DITHIANE DIOL | | Authors: | Schulze, J.O, Saladino, G, Busschots, K, Neimanis, S, Suess, E, Odadzic, D, Zeuzem, S, Hindie, V, Herbrand, A.K, Lisa, M.N, Alzari, P.M, Gervasio, F.L, Biondi, R.M. | | Deposit date: | 2016-09-14 | | Release date: | 2016-10-19 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.26 Å) | | Cite: | Bidirectional Allosteric Communication between the ATP-Binding Site and the Regulatory PIF Pocket in PDK1 Protein Kinase.
Cell Chem Biol, 23, 2016
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5LWT
 | | Endothiapepsin in complex with a methoxylated derivative of fragment 177 | | Descriptor: | 4-methoxy-5,6,7-trimethyl-pyrrolo[3,4-d]pyridazine, ACETATE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Schiebel, J, Heine, A, Klebe, G. | | Deposit date: | 2016-09-19 | | Release date: | 2017-08-09 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.069 Å) | | Cite: | A False-Positive Screening Hit in Fragment-Based Lead Discovery: Watch out for the Red Herring.
Angew. Chem. Int. Ed. Engl., 56, 2017
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5ISK
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5I0B
 | | Structure of PAK4 | | Descriptor: | 6-bromo-2-[1-methyl-3-(propan-2-yl)-1H-pyrazol-4-yl]-1H-imidazo[4,5-b]pyridine, Serine/threonine-protein kinase PAK 4 | | Authors: | Park, S.Y. | | Deposit date: | 2016-02-03 | | Release date: | 2016-12-14 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (3.09 Å) | | Cite: | The discovery and the structural basis of an imidazo[4,5-b]pyridine-based p21-activated kinase 4 inhibitor
Bioorg. Med. Chem. Lett., 26, 2016
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5I3V
 | | Crystal structure of BACE1 in complex with aminoquinoline compound 1 | | Descriptor: | (2R)-3-[2-amino-6-(3-methylpyridin-2-yl)quinolin-3-yl]-N-(3,3-dimethylbutyl)-2-methylpropanamide, Beta-secretase 1, GLYCEROL, ... | | Authors: | Whittington, D.A, Long, A.M. | | Deposit date: | 2016-02-11 | | Release date: | 2016-03-30 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | Fragment-Linking Approach Using (19)F NMR Spectroscopy To Obtain Highly Potent and Selective Inhibitors of beta-Secretase.
J.Med.Chem., 59, 2016
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5M51
 | | Nek2 bound to arylaminopurine compound 8 | | Descriptor: | 3-[[6-(cyclohexylmethoxy)-9~{H}-purin-2-yl]amino]benzamide, Serine/threonine-protein kinase Nek2 | | Authors: | Bayliss, R, Yeoh, S. | | Deposit date: | 2016-10-20 | | Release date: | 2016-11-09 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.899 Å) | | Cite: | Structure-guided design of purine-based probes for selective Nek2 inhibition.
Oncotarget, 8, 2017
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5M53
 | | Nek2 bound to arylaminopurine inhibitor 11 | | Descriptor: | 1,2-ETHANEDIOL, 3-[[6-(cyclohexylmethoxy)-7~{H}-purin-2-yl]amino]-~{N},~{N}-dimethyl-benzamide, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Bayliss, R, Carr, K.H. | | Deposit date: | 2016-10-20 | | Release date: | 2016-11-09 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structure-guided design of purine-based probes for selective Nek2 inhibition.
Oncotarget, 8, 2017
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5IBH
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5LVG
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5LVK
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5IH5
 | | Human Casein Kinase 1 isoform delta (kinase domain) in complex with Epiblastin A | | Descriptor: | 6-(3-chlorophenyl)pteridine-2,4,7-triamine, Casein kinase I isoform delta, S,R MESO-TARTARIC ACID, ... | | Authors: | Ursu, A, Illich, D.J, Takemoto, Y, Porfetye, A.T, Zhang, M, Brockmeyer, A, Janning, P, Watanabe, N, Osada, H, Vetter, I.R, Ziegler, S, Schoeler, H.R, Waldmann, H. | | Deposit date: | 2016-02-29 | | Release date: | 2016-04-13 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Epiblastin A Induces Reprogramming of Epiblast Stem Cells Into Embryonic Stem Cells by Inhibition of Casein Kinase 1.
Cell Chem Biol, 23, 2016
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5IBG
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5ILE
 | | H64A sperm whale myoglobin with a Fe-tolyl moiety | | Descriptor: | Myoglobin, SULFATE ION, [3,3'-(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~)di(propanoato)(2-)](3-methylphenyl)iron | | Authors: | Wang, B, Thomas, L.M, Richter-Addo, G.B. | | Deposit date: | 2016-03-03 | | Release date: | 2016-09-21 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Organometallic myoglobins: Formation of Fe-carbon bonds and distal pocket effects on aryl ligand conformations.
J. Inorg. Biochem., 164, 2016
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5IG1
 | | Crystal structure of S. rosetta CaMKII kinase domain | | Descriptor: | CAMK/CAMK2 protein kinase, PHOSPHATE ION | | Authors: | Bhattacharyya, M, Gee, C.L, Barros, T, Kuriyan, J. | | Deposit date: | 2016-02-26 | | Release date: | 2016-03-23 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Molecular mechanism of activation-triggered subunit exchange in Ca(2+)/calmodulin-dependent protein kinase II.
Elife, 5, 2016
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5IIS
 | | Design, synthesis and structure activity relationship of potent pan-PIM kinase inhibitors derived from the pyridyl-amide scaffold | | Descriptor: | 3-amino-N-(2'-amino-6'-methyl[4,4'-bipyridin]-3-yl)-6-(2-fluorophenyl)pyridine-2-carboxamide, DI(HYDROXYETHYL)ETHER, Serine/threonine-protein kinase pim-1 | | Authors: | Bellamacina, C, Bussiere, D, Burger, M. | | Deposit date: | 2016-03-01 | | Release date: | 2016-04-06 | | Last modified: | 2016-05-04 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Design, synthesis and structure activity relationship of potent pan-PIM kinase inhibitors derived from the pyridyl carboxamide scaffold.
Bioorg.Med.Chem.Lett., 26, 2016
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5ILF
 | | The X-ray structure of the adduct formed in the reaction between hen egg white lysozyme and compound 4, a platin(II) compound containing a O, S bidentate ligand | | Descriptor: | ACETATE ION, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Merlino, A, Ferraro, G. | | Deposit date: | 2016-03-04 | | Release date: | 2016-12-07 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Platinum(ii) O,S complexes as potential metallodrugs against Cisplatin resistance.
Dalton Trans, 45, 2016
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5IKW
 | | Crystal Structure of BMP-2-inducible kinase in complex with an Indazole inhibitor | | Descriptor: | BMP-2-inducible protein kinase, N-(6-{3-[(cyclopropylsulfonyl)amino]phenyl}-1H-indazol-3-yl)cyclopropanecarboxamide | | Authors: | Counago, R.M, Sorrell, F.J, Krojer, T, Savitsky, P, Elkins, J.M, Axtman, A, Drewry, D, Wells, C, Zhang, C, Zuercher, W, Willson, T.M, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Arruda, P, Gileadi, O, Structural Genomics Consortium (SGC) | | Deposit date: | 2016-03-04 | | Release date: | 2016-06-29 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.41 Å) | | Cite: | Crystal Structure of BMP-2-inducible kinase in complex with a 3-acylaminoindazole inhibitor GSK3236425A
To Be Published
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5IRF
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5IS4
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5IBJ
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5I70
 | | Crystal Structure of plasmepsin IV | | Descriptor: | Pepstatin A, Plasmepsin IV | | Authors: | Asojo, O.A. | | Deposit date: | 2016-02-16 | | Release date: | 2016-03-09 | | Last modified: | 2017-09-27 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Crystal Structure of plasmepsin IV
To Be Published
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5IEY
 | | Crystal structure of a CDK inhibitor bound to CDK2 | | Descriptor: | 4-[(4-{[(2R,3R)-3-hydroxybutan-2-yl]amino}pyrimidin-2-yl)amino]benzene-1-sulfonamide, Cyclin-dependent kinase 2 | | Authors: | Ayaz, P, Andres, D, Kwiatkowski, D.A, Kolbe, C, Lienau, P, Siemeister, G, Luecking, U, Stegmann, C.M. | | Deposit date: | 2016-02-25 | | Release date: | 2016-04-27 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.66 Å) | | Cite: | Conformational Adaption May Explain the Slow Dissociation Kinetics of Roniciclib (BAY 1000394), a Type I CDK Inhibitor with Kinetic Selectivity for CDK2 and CDK9.
Acs Chem.Biol., 11, 2016
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