4QL8
 
 | | Crystal structure of Androgen Receptor in complex with the ligand | | Descriptor: | 2-chloro-4-[(3S,3aS,4S)-4-hydroxy-3-methoxy-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b]pyrazol-2-yl]-3-methylbenzonitrile, Androgen receptor | | Authors: | Krishnamurthy, N, Sangeetha, R, Ghadiyaram, C, Sasmal, S, Subramanya, H.S. | | Deposit date: | 2014-06-11 | | Release date: | 2015-06-17 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | 3-alkoxy-pyrrolo[1,2-b]pyrazolines as selective androgen receptor modulators with ideal physicochemical properties for transdermal administration
J.Med.Chem., 57, 2014
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6B4W
 | | TTK in Complex with Inhibitor | | Descriptor: | 4-{[4-(cyclopentyloxy)-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino}-3-methoxy-N-methylbenzamide, CACODYLATE ION, Dual specificity protein kinase TTK | | Authors: | Delker, S, Chamberlain, P.P. | | Deposit date: | 2017-09-27 | | Release date: | 2017-10-25 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | The Discovery of a Dual TTK Protein Kinase/CDC2-Like Kinase (CLK2) Inhibitor for the Treatment of Triple Negative Breast Cancer Initiated from a Phenotypic Screen.
J. Med. Chem., 60, 2017
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4PSI
 | | PIH1D1/phospho-Tel2 complex | | Descriptor: | PIH1 domain-containing protein 1, Telomere length regulation protein TEL2 homolog | | Authors: | Smerdon, S.J, Boulton, S.J, Stach, L, Flower, T.G, Horejsi, Z. | | Deposit date: | 2014-03-07 | | Release date: | 2014-04-23 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Phosphorylation-Dependent PIH1D1 Interactions Define Substrate Specificity of the R2TP Cochaperone Complex.
Cell Rep, 7, 2014
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4PSF
 | | PIH1D1 N-terminal domain | | Descriptor: | PIH1 domain-containing protein 1 | | Authors: | Smerdon, S.J, Boulton, S.J, Stach, L, Flower, T.G, Horejsi, Z. | | Deposit date: | 2014-03-07 | | Release date: | 2014-04-23 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.578 Å) | | Cite: | Phosphorylation-Dependent PIH1D1 Interactions Define Substrate Specificity of the R2TP Cochaperone Complex.
Cell Rep, 7, 2014
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9EMK
 | | DupA from legionella covalently bound to ubiquitin-based probe | | Descriptor: | Polyubiquitin-B, Septation initiation protein, [(2~{R},3~{S},4~{R},5~{S})-5-[(1-ethyl-1,2,3-triazol-4-yl)methoxy]-3,4-bis(oxidanyl)oxolan-2-yl]methyl ethanesulfonate | | Authors: | Kim, R.Q, Kloet, M.S, van der Heden van Noort, G. | | Deposit date: | 2024-03-08 | | Release date: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.17 Å) | | Cite: | Covalent Probes To Capture Legionella pneumophila Dup Effector Enzymes.
J.Am.Chem.Soc., 146, 2024
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3DY7
 | | X-ray structure of the human mitogen-activated protein kinase kinase 1 (MEK1) in a complex with ligand and MgATP | | Descriptor: | (5S)-4,5-difluoro-6-[(2-fluoro-4-iodophenyl)imino]-N-(2-hydroxyethoxy)cyclohexa-1,3-diene-1-carboxamide, ADENOSINE-5'-TRIPHOSPHATE, Dual specificity mitogen-activated protein kinase kinase 1, ... | | Authors: | Ohren, J.F, Pavlovsky, A, Zhang, E. | | Deposit date: | 2008-07-25 | | Release date: | 2009-06-16 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Beyond the MEK-pocket: can current MEK kinase inhibitors be utilized to synthesize novel type III NCKIs? Does the MEK-pocket exist in kinases other than MEK?
Bioorg.Med.Chem.Lett., 19, 2009
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3DV3
 | | MEK1 with PF-04622664 Bound | | Descriptor: | 3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]-N-(2-hydroxyethoxy)-5-[(2-hydroxyethoxy)methyl]benzamide, ADENOSINE-5'-TRIPHOSPHATE, Dual specificity mitogen-activated protein kinase kinase 1, ... | | Authors: | Kazmirski, S.L, Kothe, M, Ding, Y.-H. | | Deposit date: | 2008-07-18 | | Release date: | 2009-07-21 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Beyond the MEK-pocket: can current MEK kinase inhibitors be utilized to synthesize novel type III NCKIs? Does the MEK-pocket exist in kinases other than MEK?
Bioorg.Med.Chem.Lett., 19, 2009
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3H38
 | | The structure of CCA-adding enzyme apo form II | | Descriptor: | TRNA nucleotidyl transferase-related protein | | Authors: | Toh, Y, Tomita, K. | | Deposit date: | 2009-04-16 | | Release date: | 2009-10-13 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.37 Å) | | Cite: | Mechanism for the definition of elongation and termination by the class II CCA-adding enzyme
Embo J., 28, 2009
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3H3A
 | | The complex structure of CCA-adding enzyme with CTP | | Descriptor: | CYTIDINE-5'-TRIPHOSPHATE, TRNA nucleotidyl transferase-related protein | | Authors: | Toh, Y, Tomita, K. | | Deposit date: | 2009-04-16 | | Release date: | 2009-10-13 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.801 Å) | | Cite: | Mechanism for the definition of elongation and termination by the class II CCA-adding enzyme
Embo J., 28, 2009
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3H37
 | | The structure of CCA-adding enzyme apo form I | | Descriptor: | TRNA nucleotidyl transferase-related protein | | Authors: | Toh, Y, Tomita, K. | | Deposit date: | 2009-04-16 | | Release date: | 2009-10-13 | | Last modified: | 2014-02-05 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | Mechanism for the definition of elongation and termination by the class II CCA-adding enzyme
Embo J., 28, 2009
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3H39
 | | The complex structure of CCA-adding enzyme with ATP | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, TRNA nucleotidyl transferase-related protein | | Authors: | Toh, Y, Tomita, K. | | Deposit date: | 2009-04-16 | | Release date: | 2009-10-13 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.854 Å) | | Cite: | Mechanism for the definition of elongation and termination by the class II CCA-adding enzyme
Embo J., 28, 2009
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6N6O
 | | Crystal structure of the human TTK in complex with an inhibitor | | Descriptor: | 1,2-ETHANEDIOL, 4-({5-chloro-4-[(cis-4-hydroxy-4-methylcyclohexyl)oxy]-7H-pyrrolo[2,3-d]pyrimidin-2-yl}amino)-N,N-dimethyl-3-{[(2R)-1,1,1-trifluoropropan-2-yl]oxy}benzamide, Dual specificity protein kinase TTK, ... | | Authors: | Fenalti, G. | | Deposit date: | 2018-11-26 | | Release date: | 2019-05-15 | | Last modified: | 2019-05-22 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Design and Optimization Leading to an Orally Active TTK Protein Kinase Inhibitor with Robust Single Agent Efficacy.
J.Med.Chem., 62, 2019
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1L8O
 | | Molecular basis for the local conformational rearrangement of human phosphoserine phosphatase | | Descriptor: | L-3-phosphoserine phosphatase, PHOSPHATE ION, SERINE | | Authors: | Kim, H.Y, Heo, Y.S, Kim, J.H, Park, M.H, Moon, J, Park, S.Y, Lee, T.G, Jeon, Y.H, Ro, S, Hwang, K.Y. | | Deposit date: | 2002-03-21 | | Release date: | 2003-04-01 | | Last modified: | 2021-11-10 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Molecular basis for the local conformational rearrangement of human phosphoserine phosphatase
J.Biol.Chem., 277, 2002
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1L8L
 | | Molecular basis for the local confomational rearrangement of human phosphoserine phosphatase | | Descriptor: | D-2-AMINO-3-PHOSPHONO-PROPIONIC ACID, L-3-phosphoserine phosphatase | | Authors: | Kim, H.Y, Heo, Y.S, Kim, J.H, Park, M.H, Moon, J, Park, S.Y, Lee, T.G, Jeon, Y.H, Ro, S, Hwang, K.Y. | | Deposit date: | 2002-03-21 | | Release date: | 2003-04-01 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (2.51 Å) | | Cite: | Molecular basis for the local conformational rearrangement of human phosphoserine phosphatase.
J.Biol.Chem., 277, 2002
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3WG5
 | | 1510-N membrane-bound stomatin-specific protease K138A mutant in complex with a substrate peptide under heat treatment | | Descriptor: | 441aa long hypothetical nfeD protein, CHLORIDE ION, GLYCEROL, ... | | Authors: | Yokoyama, H, Fujii, S, Matsui, I. | | Deposit date: | 2013-07-26 | | Release date: | 2013-10-23 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structural and biochemical analysis of a thermostable membrane-bound stomatin-specific protease.
J.Synchrotron Radiat., 20, 2013
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4DPF
 | | BACE-1 in complex with a HEA-macrocyclic type inhibitor | | Descriptor: | Beta-secretase 1, N-[(4S,8E,11S)-4-[(1R)-1-hydroxy-2-{[3-(propan-2-yl)benzyl]amino}ethyl]-2,13-dioxo-11-phenyl-6-oxa-3,12-diazabicyclo[12.3.1]octadeca-1(18),8,14,16-tetraen-16-yl]-N-methylmethanesulfonamide | | Authors: | Lindberg, J, Borkakoti, N, Derbyshire, D. | | Deposit date: | 2012-02-13 | | Release date: | 2012-07-11 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Highly potent macrocyclic BACE-1 inhibitors incorporating a hydroxyethylamine core: design, synthesis and X-ray crystal structures of enzyme inhibitor complexes.
Bioorg.Med.Chem., 20, 2012
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4DPI
 | | BACE-1 in complex with HEA-macrocyclic inhibitor, MV078512 | | Descriptor: | (4S,8E,11R)-4-[(1R)-1-hydroxy-2-{[3-(propan-2-yl)benzyl]amino}ethyl]-16-methyl-11-phenyl-6-oxa-3,12-diazabicyclo[12.3.1]octadeca-1(18),8,14,16-tetraene-2,13-dione, Beta-secretase 1 | | Authors: | Lindberg, J, Borkakoti, N, Derbyshire, D. | | Deposit date: | 2012-02-13 | | Release date: | 2012-07-11 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Highly potent macrocyclic BACE-1 inhibitors incorporating a hydroxyethylamine core: design, synthesis and X-ray crystal structures of enzyme inhibitor complexes.
Bioorg.Med.Chem., 20, 2012
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7YYW
 | | Molecular snapshots of drug release from tubulin: 10 nanoseconds after photoactivation. | | Descriptor: | Azo-Combretastatin A4 (trans), CALCIUM ION, Designed Ankyrin Repeat Protein (DARPIN) D1, ... | | Authors: | Wranik, M, Weinert, T, Standfuss, J. | | Deposit date: | 2022-02-18 | | Release date: | 2023-02-22 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Watching the release of a photopharmacological drug from tubulin using time-resolved serial crystallography.
Nat Commun, 14, 2023
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7YZ5
 | | Molecular snapshots of drug release from tubulin: 100 milliseconds (steady state) | | Descriptor: | CALCIUM ION, Designed Ankyrin Repeat Protein (DARPIN) D1, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Wranik, M, Weinert, T, Standfuss, J. | | Deposit date: | 2022-02-18 | | Release date: | 2023-02-22 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.11 Å) | | Cite: | Watching the release of a photopharmacological drug from tubulin using time-resolved serial crystallography.
Nat Commun, 14, 2023
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7YZ2
 | | Molecular snapshots of drug release from tubulin: 10 milliseconds after photoactivation. | | Descriptor: | Designed Ankyrin Repeat Protein (DARPIN) D1, GUANOSINE-5'-DIPHOSPHATE, GUANOSINE-5'-TRIPHOSPHATE, ... | | Authors: | Wranik, M, Weinert, T, Standfuss, J. | | Deposit date: | 2022-02-18 | | Release date: | 2023-02-22 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Watching the release of a photopharmacological drug from tubulin using time-resolved serial crystallography.
Nat Commun, 14, 2023
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7YZ3
 | | Molecular snapshots of drug release from tubulin: Apo state | | Descriptor: | CALCIUM ION, Designed Ankyrin Repeat Protein (DARPIN) D1, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Wranik, M, Weinert, T, Standfuss, J. | | Deposit date: | 2022-02-18 | | Release date: | 2023-02-22 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Watching the release of a photopharmacological drug from tubulin using time-resolved serial crystallography.
Nat Commun, 14, 2023
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7YYQ
 | | Molecular snapshots of drug release from tubulin: Dark state | | Descriptor: | Azo-Combretastatin A4 (cis), CALCIUM ION, Designed Ankyrin Repeat Protein (DARPIN) D1, ... | | Authors: | Wranik, M, Weinert, T, Standfuss, J. | | Deposit date: | 2022-02-18 | | Release date: | 2023-02-22 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Watching the release of a photopharmacological drug from tubulin using time-resolved serial crystallography.
Nat Commun, 14, 2023
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7YYV
 | | Molecular snapshots of drug release from tubulin: 1 nanosecond after photoactivation. | | Descriptor: | Azo-Combretastatin A4 (trans), CALCIUM ION, Designed Ankyrin Repeat Protein (DARPIN) D1, ... | | Authors: | Wranik, M, Weinert, T, Standfuss, J. | | Deposit date: | 2022-02-18 | | Release date: | 2023-02-22 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Watching the release of a photopharmacological drug from tubulin using time-resolved serial crystallography.
Nat Commun, 14, 2023
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7YYZ
 | | Molecular snapshots of drug release from tubulin: 10 microseconds after photoactivation. | | Descriptor: | Azo-Combretastatin A4 (trans), CALCIUM ION, Designed Ankyrin Repeat Protein (DARPIN) D1, ... | | Authors: | Wranik, M, Weinert, T, Standfuss, J. | | Deposit date: | 2022-02-18 | | Release date: | 2023-02-22 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Watching the release of a photopharmacological drug from tubulin using time-resolved serial crystallography.
Nat Commun, 14, 2023
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7YZ1
 | | Molecular snapshots of drug release from tubulin: 1 millisecond after photoactivation. | | Descriptor: | Azo-Combretastatin A4 (trans), CALCIUM ION, Designed Ankyrin Repeat Protein (DARPIN) D1, ... | | Authors: | Wranik, M, Weinert, T, Standfuss, J. | | Deposit date: | 2022-02-18 | | Release date: | 2023-02-22 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Watching the release of a photopharmacological drug from tubulin using time-resolved serial crystallography.
Nat Commun, 14, 2023
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