8FS9
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5YV8
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![BU of 5yv8 by Molmil](/molmil-images/mine/5yv8) | Structure of CaMKK2 in complex with CKI-002 | Descriptor: | 1-amino-4-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid, CHLORIDE ION, Calcium/calmodulin-dependent protein kinase kinase 2, ... | Authors: | Niwa, H, Handa, N, Yokoyama, S. | Deposit date: | 2017-11-24 | Release date: | 2018-12-05 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.927 Å) | Cite: | Protein ligand interaction analysis against new CaMKK2 inhibitors by use of X-ray crystallography and the fragment molecular orbital (FMO) method. J.Mol.Graph.Model., 99, 2020
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8FSA
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8FSC
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8FSH
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5VQ1
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![BU of 5vq1 by Molmil](/molmil-images/mine/5vq1) | Crystal structure of human KRAS Q61A mutant in complex with GDP | Descriptor: | GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | Authors: | Xu, S, Long, B, Boris, G, Ni, S, Kennedy, M.A. | Deposit date: | 2017-05-07 | Release date: | 2017-12-06 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | Structural insight into the rearrangement of the switch I region in GTP-bound G12A K-Ras. Acta Crystallogr D Struct Biol, 73, 2017
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8FSG
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5ZFI
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![BU of 5zfi by Molmil](/molmil-images/mine/5zfi) | Mouse kallikrein 7 in complex with 6-benzyl-1,4-diazepan-7-one derivative | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-[(3Z,6R)-6-[(2,6-dichlorophenyl)methyl]-3-(dimethylhydrazinylidene)-7-oxo-1,4-diazepan-1-yl]-N-[3-(1-methyl-1H-pyrazol-4-yl)phenyl]acetamide, Kallikrein-7 | Authors: | Sugawara, H. | Deposit date: | 2018-03-06 | Release date: | 2018-06-27 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structure-based drug design to overcome species differences in kallikrein 7 inhibition of 1,3,6-trisubstituted 1,4-diazepan-7-ones. Bioorg. Med. Chem., 26, 2018
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5VQ9
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![BU of 5vq9 by Molmil](/molmil-images/mine/5vq9) | Structure of human TRIP13, Apo form | Descriptor: | Pachytene checkpoint protein 2 homolog | Authors: | Ye, Q, Corbett, K.D. | Deposit date: | 2017-05-08 | Release date: | 2017-06-14 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (3.02 Å) | Cite: | The AAA+ ATPase TRIP13 remodels HORMA domains through N-terminal engagement and unfolding. EMBO J., 36, 2017
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8FSM
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8FSN
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4MPW
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![BU of 4mpw by Molmil](/molmil-images/mine/4mpw) | Human beta-tryptase co-crystal structure with [(1,1,3,3-tetramethyldisiloxane-1,3-diyl)di-1-benzofuran-3,5-diyl]bis({4-[3-(aminomethyl)phenyl]piperidin-1-yl}methanone) | Descriptor: | ACETATE ION, CHLORIDE ION, TRIETHYLENE GLYCOL, ... | Authors: | White, A, Stein, A.J, Suto, R. | Deposit date: | 2013-09-13 | Release date: | 2015-03-18 | Last modified: | 2019-09-25 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | A Novel, Nonpeptidic, Orally Active Bivalent Inhibitor of Human beta-Tryptase. Pharmacology, 102, 2018
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8FSW
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5ZFY
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![BU of 5zfy by Molmil](/molmil-images/mine/5zfy) | Crystal structure of human DUX4 homeodomains bound to A12C DNA mutant | Descriptor: | DNA (5'-D(*CP*CP*AP*CP*TP*AP*AP*CP*CP*TP*AP*CP*TP*CP*AP*CP*AP*CP*C)-3'), DNA (5'-D(*GP*GP*TP*GP*TP*GP*AP*GP*TP*AP*GP*GP*TP*TP*AP*GP*TP*GP*G)-3'), Double homeobox protein 4-like protein 4 | Authors: | Li, Y.Y, Wu, B.X, Gan, J.H. | Deposit date: | 2018-03-07 | Release date: | 2018-10-31 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structural basis for multiple gene regulation by human DUX4. Biochem. Biophys. Res. Commun., 505, 2018
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4MQA
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![BU of 4mqa by Molmil](/molmil-images/mine/4mqa) | Human beta-tryptase co-crystal structure with {(1,1,3,3-tetramethyldisiloxane-1,3-diyl)bis[5-(methylsulfanyl)benzene-3,1-diyl]}bis({4-[3-(aminomethyl)phenyl]piperidin-1-yl}methanone) | Descriptor: | SULFATE ION, TETRAETHYLENE GLYCOL, Tryptase alpha/beta-1, ... | Authors: | White, A, Lakshminarasimhan, D, Suto, R. | Deposit date: | 2013-09-16 | Release date: | 2015-03-18 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Target-directed self-assembly of homodimeric drugs To be Published
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8FSU
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8FSV
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4N6M
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6KUD
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![BU of 6kud by Molmil](/molmil-images/mine/6kud) | Crystal structure of Plasmodium falciparum histo-aspartic protease (HAP) zymogen (Form 3) | Descriptor: | GLYCEROL, HAP protein | Authors: | Rathore, I, Mishra, V, Bhaumik, P. | Deposit date: | 2019-08-31 | Release date: | 2020-05-27 | Last modified: | 2021-02-03 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Activation mechanism of plasmepsins, pepsin-like aspartic proteases from Plasmodium, follows a unique trans-activation pathway. Febs J., 288, 2021
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4MQJ
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8FST
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4N6V
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![BU of 4n6v by Molmil](/molmil-images/mine/4n6v) | Partial rotational order disorder structure of human stefin B | Descriptor: | Cystatin-B, SULFATE ION | Authors: | Renko, M, Taler-Vercic, A, Mihelic, M, Zerovnik, E, Turk, D. | Deposit date: | 2013-10-14 | Release date: | 2014-04-09 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Partial rotational lattice order-disorder in stefin B crystals. Acta Crystallogr.,Sect.D, 70, 2014
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7LZO
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![BU of 7lzo by Molmil](/molmil-images/mine/7lzo) | DHP B in complex with 2,4-Dibromophenol substrate | Descriptor: | 2,4-bis(bromanyl)phenol, Dehaloperoxidase B, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Carey, L.M, Ghiladi, R.A. | Deposit date: | 2021-03-10 | Release date: | 2022-03-16 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.93 Å) | Cite: | Mechanistic and Structural Studies of 2,4-dihalophenol: Bridging the Functional Gap between Reactivity and Inhibition in Dehaloperoxidase To Be Published
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7UP5
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![BU of 7up5 by Molmil](/molmil-images/mine/7up5) | Crystal structure of C-terminal Domain of MSK1 in complex with covalently bound pyrrolopyrimidine compound 23 (co-crystal) | Descriptor: | (2M)-6-chloro-2-(5H-pyrrolo[3,2-d]pyrimidin-5-yl)pyridine-3-carbonitrile, IODIDE ION, Ribosomal protein S6 kinase alpha-5 | Authors: | Yano, J.K, Edwards, T.E, Hall, A. | Deposit date: | 2022-04-14 | Release date: | 2022-07-06 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Discovery and Characterization of a Novel Series of Chloropyrimidines as Covalent Inhibitors of the Kinase MSK1. Acs Med.Chem.Lett., 13, 2022
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8FT0
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