5ACK
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![BU of 5ack by Molmil](/molmil-images/mine/5ack) | Human PDK1 Kinase Domain in Complex with Allosteric Compound 7 Bound to the PIF-Pocket | Descriptor: | 1-(4-CHLOROPHENETHYL)-2-(2-CHLOROPHENYL)-6-OXOPIPERIDINE-3-CARBOXYLIC ACID, 3-PHOSPHOINOSITIDE-DEPENDENT PROTEIN KINASE 1, ADENOSINE-5'-TRIPHOSPHATE, ... | Authors: | Schulze, J.O, Kroon, E, Doemling, A, Biondi, R.M. | Deposit date: | 2015-08-17 | Release date: | 2015-10-21 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.24 Å) | Cite: | Discovery of a Potent Allosteric Kinase Modulator by Combining Computational and Synthetic Methods. Angew.Chem.Int.Ed.Engl., 54, 2015
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6ROD
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6ROL
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![BU of 6rol by Molmil](/molmil-images/mine/6rol) | Structure of IMP2 KH34 domains | Descriptor: | DI(HYDROXYETHYL)ETHER, GLYCEROL, Insulin-like growth factor 2 mRNA-binding protein 2, ... | Authors: | Bhaskar, V, Biswas, J, Singer, R.H, Chao, J.A. | Deposit date: | 2019-05-13 | Release date: | 2019-10-16 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | The structural basis for RNA selectivity by the IMP family of RNA-binding proteins. Nat Commun, 10, 2019
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6RUK
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6RUW
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5AER
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![BU of 5aer by Molmil](/molmil-images/mine/5aer) | Neuronal calcium sensor-1 (NCS-1)from Rattus norvegicus complex with D2 dopamine receptor peptide from Homo sapiens | Descriptor: | CALCIUM ION, D(2) DOPAMINE RECEPTOR, NEURONAL CALCIUM SENSOR 1, ... | Authors: | Saleem, M, Karuppiah, V, Pandalaneni, S, Burgoyne, R, Derrick, J.P, Lian, L.Y. | Deposit date: | 2015-01-08 | Release date: | 2015-02-18 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.19 Å) | Cite: | Neuronal Calcium Sensor-1 Binds the D2 Dopamine Receptor and G-Protein-Coupled Receptor Kinase 1 (Grk1) Peptides Using Different Modes of Interactions. J.Biol.Chem., 290, 2015
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3MH2
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![BU of 3mh2 by Molmil](/molmil-images/mine/3mh2) | Mutagenesis of p38 MAP kinase establishes key roles of Phe169 in function and structural dynamics and reveals a novel DFG-out state | Descriptor: | Mitogen-activated protein kinase 14, octyl beta-D-glucopyranoside | Authors: | Namboodiri, H.V, Karpusas, M, Bukhtiyarova, M, Springman, E.B. | Deposit date: | 2010-04-07 | Release date: | 2010-04-21 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Mutagenesis of p38alpha MAP kinase establishes key roles of Phe169 in function and structural dynamics and reveals a novel DFG-OUT state. Biochemistry, 46, 2007
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3M9J
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6S2S
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5AGZ
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![BU of 5agz by Molmil](/molmil-images/mine/5agz) | Disubstituted bis-THF moieties as new P2 ligands in non-peptidal HIV- 1 Protease Inhibitors (II) | Descriptor: | (3R,3aS,4R,6aR)-4-[(2-fluoroprop-2-en-1-yl)oxy]hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[{[2-(methylamino)-1,3-benzoxazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate, CHLORIDE ION, PROTEASE | Authors: | Hohlfeld, K, Wegner, J.K, Kesteleyn, B, Linclau, B, Unge, J. | Deposit date: | 2015-02-04 | Release date: | 2015-05-06 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Disubstituted Bis-Thf Moieties as New P2 Ligands in Non-Peptidal HIV-1 Protease Inhibitors (II). J.Med.Chem., 58, 2015
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6S4I
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3MFU
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![BU of 3mfu by Molmil](/molmil-images/mine/3mfu) | CASK-4M CaM Kinase Domain, AMPPNP-Mn2+ | Descriptor: | MANGANESE (II) ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, Peripheral plasma membrane protein CASK | Authors: | Wahl, M.C, Mukherjee, K. | Deposit date: | 2010-04-03 | Release date: | 2010-04-28 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Evolution of CASK into a Mg2+-sensitive kinase. Sci.Signal., 3, 2010
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6S5F
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![BU of 6s5f by Molmil](/molmil-images/mine/6s5f) | Structure of the human RAB39B in complex with GMPPNP | Descriptor: | 1,2-ETHANEDIOL, GLYCINE, MAGNESIUM ION, ... | Authors: | Diaz-Saez, L, Jung, S, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Huber, K, Structural Genomics Consortium (SGC) | Deposit date: | 2019-07-01 | Release date: | 2020-07-22 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Structure of the human RAB39B in complex with GMPPNP To Be Published
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6S11
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![BU of 6s11 by Molmil](/molmil-images/mine/6s11) | Crystal Structure of DYRK1A with small molecule inhibitor | Descriptor: | 6-pyridin-4-yl-3-[3-(trifluoromethyloxy)phenyl]imidazo[1,2-b]pyridazine, CHLORIDE ION, Dual specificity tyrosine-phosphorylation-regulated kinase 1A | Authors: | Sorrell, F.J, Henderson, S.H, Redondo, C, Burgess-Brown, N.A, von Delft, F, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Elkins, J.M. | Deposit date: | 2019-06-18 | Release date: | 2019-06-26 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.445 Å) | Cite: | Kinase Scaffold Repurposing in the Public Domain To be published
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6S76
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![BU of 6s76 by Molmil](/molmil-images/mine/6s76) | Crystal structure of human Nek7 | Descriptor: | DI(HYDROXYETHYL)ETHER, Serine/threonine-protein kinase Nek7 | Authors: | Nasir, N, Bayliss, R. | Deposit date: | 2019-07-04 | Release date: | 2020-06-10 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (3.38 Å) | Cite: | Nek7 conformational flexibility and inhibitor binding probed through protein engineering of the R-spine. Biochem.J., 477, 2020
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3M6G
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![BU of 3m6g by Molmil](/molmil-images/mine/3m6g) | Crystal structure of actin in complex with lobophorolide | Descriptor: | (1S,3S,4S,5S,7R,8S,9R,12E,14E,16R,17R,19R)-16-hydroxy-9-{(1S,2S,3S)-2-hydroxy-5-[(2S,4R,6S)-4-methoxy-6-methyltetrahydro-2H-pyran-2-yl]-1,3-dimethylpentyl}-3,5,7,17-tetramethoxy-8,14-dimethyl-11H-spiro[10,23-dioxabicyclo[17.3.1]tricosa-12,14,20-triene-4,2'-oxiran]-11-one, ADENOSINE-5'-TRIPHOSPHATE, Actin, ... | Authors: | Allingham, J.S. | Deposit date: | 2010-03-15 | Release date: | 2010-09-08 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Two molecules of lobophorolide cooperate to stabilize an actin dimer using both their "ring" and "tail" region. Chem.Biol., 17, 2010
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6S14
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![BU of 6s14 by Molmil](/molmil-images/mine/6s14) | Crystal Structure of DYRK1A with small molecule inhibitor | Descriptor: | Dual specificity tyrosine-phosphorylation-regulated kinase 1A, SULFATE ION, ~{N}-cyclopropyl-~{N}-methyl-4-pyrazolo[1,5-b]pyridazin-3-yl-pyrimidin-2-amine | Authors: | Sorrell, F.J, Henderson, S.H, Redondo, C, Burgess-Brown, N.A, von Delft, F, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Elkins, J.M. | Deposit date: | 2019-06-18 | Release date: | 2019-06-26 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.05 Å) | Cite: | Kinase Scaffold Repurposing in the Public Domain To be published
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6S17
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![BU of 6s17 by Molmil](/molmil-images/mine/6s17) | Crystal Structure of DYRK1A with small molecule inhibitor | Descriptor: | 1,2-ETHANEDIOL, Dual specificity tyrosine-phosphorylation-regulated kinase 1A, SULFATE ION, ... | Authors: | Sorrell, F.J, Henderson, S.H, Redondo, C, Burgess-Brown, N.A, von Delft, F, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Elkins, J.M. | Deposit date: | 2019-06-18 | Release date: | 2019-06-26 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.1 Å) | Cite: | Kinase Scaffold Repurposing in the Public Domain To be published
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6S1H
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![BU of 6s1h by Molmil](/molmil-images/mine/6s1h) | Crystal Structure of DYRK1A with small molecule inhibitor | Descriptor: | 1,2-ETHANEDIOL, Dual specificity tyrosine-phosphorylation-regulated kinase 1A, SULFATE ION, ... | Authors: | Sorrell, F.J, Henderson, S.H, Redondo, C, Burgess-Brown, N.A, von Delft, F, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Elkins, J.M. | Deposit date: | 2019-06-18 | Release date: | 2019-06-26 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.05 Å) | Cite: | Kinase Scaffold Repurposing in the Public Domain To be published
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3MAZ
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![BU of 3maz by Molmil](/molmil-images/mine/3maz) | Crystal Structure of the Human BRDG1/STAP-1 SH2 Domain in Complex with the NTAL pTyr136 Peptide | Descriptor: | CheD family protein, MALONATE ION, Signal-transducing adaptor protein 1 | Authors: | Kaneko, T, Huang, H, Zhao, B, Li, L, Liu, H, Voss, C.K, Wu, C, Schiller, M.R, Li, S.S. | Deposit date: | 2010-03-24 | Release date: | 2010-05-12 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Loops govern SH2 domain specificity by controlling access to binding pockets. Sci.Signal., 3, 2010
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4Y4X
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![BU of 4y4x by Molmil](/molmil-images/mine/4y4x) | Endothiapepsin in complex with fragment 51 | Descriptor: | 1,2-ETHANEDIOL, 5-[(pyridin-2-ylmethyl)amino]-1,3-dihydro-2H-benzimidazol-2-one, DIMETHYL SULFOXIDE, ... | Authors: | Radeva, N, Heine, A, Klebe, G. | Deposit date: | 2015-02-11 | Release date: | 2016-03-02 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.67 Å) | Cite: | Crystallographic Fragment Screening of an Entire Library To Be Published
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4Y57
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4Y5G
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3M2W
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![BU of 3m2w by Molmil](/molmil-images/mine/3m2w) | Crystal structure of MAPKAK kinase 2 (MK2) complexed with a spiroazetidine-tetracyclic ATP site inhibitor | Descriptor: | 2'-(2-fluorophenyl)-1-methyl-6',8',9',11'-tetrahydrospiro[azetidine-3,10'-pyrido[3',4':4,5]pyrrolo[2,3-f]isoquinolin]-7'(5'H)-one, MAGNESIUM ION, MAP kinase-activated protein kinase 2 | Authors: | Kroemer, M, Revesz, L, Be, C, Izaac, A, Huppertz, C, Schlapbach, A, Scheufler, C. | Deposit date: | 2010-03-08 | Release date: | 2010-07-28 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.41 Å) | Cite: | In vivo and in vitro SAR of tetracyclic MAPKAP-K2 (MK2) inhibitors. Part II. Bioorg.Med.Chem.Lett., 20, 2010
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3MFR
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![BU of 3mfr by Molmil](/molmil-images/mine/3mfr) | CASK-4M CaM Kinase Domain, native | Descriptor: | PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, Peripheral plasma membrane protein CASK | Authors: | Wahl, M.C, Mukherjee, K. | Deposit date: | 2010-04-03 | Release date: | 2010-04-28 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Evolution of CASK into a Mg2+-sensitive kinase. Sci.Signal., 3, 2010
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