4X8P
 
 | | Crystal structure of Ash2L SPRY domain in complex with RbBP5 | | Descriptor: | GLYCEROL, Retinoblastoma-binding protein 5, Set1/Ash2 histone methyltransferase complex subunit ASH2,Set1/Ash2 histone methyltransferase complex subunit ASH2 | | Authors: | Zhang, P, Chaturvedi, C.P, Brunzelle, J.S, Skiniotis, G, Brand, M, Shilatifard, A, Couture, J.-F. | | Deposit date: | 2014-12-10 | | Release date: | 2015-01-28 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | A phosphorylation switch on RbBP5 regulates histone H3 Lys4 methylation.
Genes Dev., 29, 2015
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4X8N
 | | Crystal structure of Ash2L SPRY domain in complex with phosphorylated RbBP5 | | Descriptor: | Retinoblastoma-binding protein 5, Set1/Ash2 histone methyltransferase complex subunit ASH2 | | Authors: | Zhang, P, Chaturvedi, C.P, Brunzelle, J.S, Skiniotis, G, Brand, M, Shilatifard, A, Couture, J.-F. | | Deposit date: | 2014-12-10 | | Release date: | 2015-01-28 | | Last modified: | 2020-01-08 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | A phosphorylation switch on RbBP5 regulates histone H3 Lys4 methylation.
Genes Dev., 29, 2015
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3S32
 | | Crystal structure of Ash2L N-terminal domain | | Descriptor: | Set1/Ash2 histone methyltransferase complex subunit ASH2, ZINC ION | | Authors: | Sarvan, S, Avdic, V, Tremblay, V, Chaturvedi, C.-P, Zhang, P, Lanouette, S, Blais, A, Brunzelle, J.S, Brand, M, Couture, J.-F. | | Deposit date: | 2011-05-17 | | Release date: | 2011-06-08 | | Last modified: | 2012-01-11 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Crystal structure of the trithorax group protein ASH2L reveals a forkhead-like DNA binding domain.
Nat.Struct.Mol.Biol., 18, 2011
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6YIM
 | | Crystal structure of the CREBBP bromodomain in complex with a benzo-diazepine ligand | | Descriptor: | (4~{R})-~{N}-[3-(7-methoxy-3,4-dihydro-2~{H}-quinolin-1-yl)propyl]-4-methyl-2-oxidanylidene-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide, CREBBP | | Authors: | Picaud, S, Brand, M, Tobias, K, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Conway, S, Filippakopoulos, P. | | Deposit date: | 2020-04-01 | | Release date: | 2020-04-15 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.23 Å) | | Cite: | Crystal structure of the CREBBP bromodomain in complex with a benzo-diazepine ligand
To Be Published
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6YIK
 | | Crystal structure of the CREBBP bromodomain in complex with a tetrahydroquinoxaline ligand | | Descriptor: | (3~{R})-~{N}-[3-(3,4-dihydro-2~{H}-quinolin-1-yl)-2,2-bis(fluoranyl)propyl]-3-methyl-2-oxidanylidene-3,4-dihydro-1~{H}-quinoxaline-5-carboxamide, CREBBP | | Authors: | Picaud, S, Brand, M, Tobias, K, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Conway, S, Filippakopoulos, P. | | Deposit date: | 2020-04-01 | | Release date: | 2020-04-15 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Crystal structure of the CREBBP bromodomain in complex with a tetrahydroquinoxaline ligand
To Be Published
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6YIN
 | | Crystal structure of the first bromodomain of BRD4 in complex with a benzo-diazepine ligand | | Descriptor: | (4~{R})-~{N}-[3-(7-methoxy-3,4-dihydro-2~{H}-quinolin-1-yl)propyl]-4-methyl-2-oxidanylidene-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide, Bromodomain-containing protein 4 | | Authors: | Picaud, S, Brand, M, Tobias, K, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Conway, S, Filippakopoulos, P. | | Deposit date: | 2020-04-01 | | Release date: | 2020-04-15 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.53 Å) | | Cite: | Crystal structure of the first bromodomain of BRD4 in complex with a benzo-diazepine ligand
To Be Published
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6YIJ
 | | Crystal structure of the CREBBP bromodomain in complex with a benzo-diazepine ligand | | Descriptor: | (4~{R})-6-[(~{E})-5-(7-methoxy-3,4-dihydro-2~{H}-quinolin-1-yl)pent-1-enyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one, CREBBP | | Authors: | Picaud, S, Brand, M, Tobias, K, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Conway, S, Filippakopoulos, P. | | Deposit date: | 2020-04-01 | | Release date: | 2020-04-15 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Crystal structure of the CREBBP bromodomain in complex with a benzo-diazepine ligand
To Be Published
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6YIL
 | | Crystal structure of the CREBBP bromodomain in complex with a tetrahydroquinoxaline ligand | | Descriptor: | (3~{R})-~{N}-[3-(3,4-dihydro-2~{H}-quinolin-1-yl)-2,2-bis(fluoranyl)propyl]-3-methyl-2-oxidanylidene-3,4-dihydro-1~{H}-quinoxaline-5-carboxamide, CREBBP | | Authors: | Picaud, S, Brand, M, Tobias, K, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Conway, S, Filippakopoulos, P. | | Deposit date: | 2020-04-01 | | Release date: | 2020-04-15 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.22 Å) | | Cite: | Crystal structure of the CREBBP bromodomain in complex with a tetrahydroquinoxaline ligand
To Be Published
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5G2N
 | | X-ray structure of PI3Kinase Gamma in complex with Copanlisib | | Descriptor: | 2-azanyl-~{N}-[7-methoxy-8-(3-morpholin-4-ylpropoxy)-2,3-dihydroimidazo[1,2-c]quinazolin-5-yl]pyrimidine-5-carboxamide, PHOSPHATIDYLINOSITOL-4,5-BISPHOSPHATE 3-KINASE CATALYTIC SUBUNIT GAMMA ISOFORM, SULFATE ION | | Authors: | Schaefer, M, Scott, W.J, Hentemann, M.F, Rowley, R.B, Bull, C.O, Jenkins, S, Bullion, A.M, Johnson, J, Redman, A, Robbins, A.H, Esler, W, Fracasso, R.P, Garrison, T, Hamilton, M, Michels, M, Wood, J.E, Wilkie, D.P, Xiao, H, Levy, J, Liu, N, Stasik, E, Brands, M, Lefranc, J. | | Deposit date: | 2016-04-11 | | Release date: | 2016-04-20 | | Last modified: | 2016-08-10 | | Method: | X-RAY DIFFRACTION (2.68 Å) | | Cite: | Discovery and Sar of Novel 2,3-Dihydroimidazo(1,2-C)Quinazoline Pi3K Inhibitors: Identification of Copanlisib (Bay 80-6946)
Chemmedchem, 11, 2016
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6TNC
 | | X-RAY STRUCTURE OF MPS1 IN COMPLEX WITH COMPOUND 46 | | Descriptor: | CHLORIDE ION, Dual specificity protein kinase TTK, N-cyclopropyl-4-{8-[(thiophen-2-ylmethyl)amino]imidazo[1,2-a]pyrazin-3-yl}benzamide | | Authors: | Marquardt, T, Holton, S.J, Schulze, V.K, Klar, U, Kosemund, D, Siemeister, G, Bader, B, Prechtl, S, Briem, H, Schirok, H, Bohlmann, R, Nguyen, D, Fernandez-Montalvan, A, Boemer, U, Eberspaecher, U, Brands, M, Nussbaum, F, Koppitz, M. | | Deposit date: | 2019-12-06 | | Release date: | 2020-05-13 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Treating Cancer by Spindle Assembly Checkpoint Abrogation: Discovery of Two Clinical Candidates, BAY 1161909 and BAY 1217389, Targeting MPS1 Kinase.
J.Med.Chem., 63, 2020
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6TN9
 | | X-RAY STRUCTURE OF MPS1 IN COMPLEX WITH COMPOUND 16 | | Descriptor: | Dual specificity protein kinase TTK, [4-[[6-(3,5-dimethyl-4-oxidanyl-phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-morpholin-4-yl-methanone | | Authors: | Marquardt, T, Holton, S.J, Schulze, V.K, Klar, U, Kosemund, D, Siemeister, G, Bader, B, Prechtl, S, Briem, H, Schirok, H, Bohlmann, R, Nguyen, D, Fernandez-Montalvan, A, Boemer, U, Eberspaecher, U, Brands, M, Nussbaum, F, Koppitz, M. | | Deposit date: | 2019-12-06 | | Release date: | 2020-05-13 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Treating Cancer by Spindle Assembly Checkpoint Abrogation: Discovery of Two Clinical Candidates, BAY 1161909 and BAY 1217389, Targeting MPS1 Kinase.
J.Med.Chem., 63, 2020
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6TND
 | | X-RAY STRUCTURE OF MPS1 IN COMPLEX WITH COMPOUND 79 | | Descriptor: | BAY 1217389, Dual specificity protein kinase TTK | | Authors: | Holton, S.J, Schulze, V.K, Klar, U, Kosemund, D, Siemeister, G, Bader, B, Prechtl, S, Briem, H, Marquardt, T, Schirok, H, Bohlmann, R, Nguyen, D, Fernandez-Montalvan, A, Boemer, U, Eberspaecher, U, Brands, M, Nussbaum, F, Koppitz, M. | | Deposit date: | 2019-12-06 | | Release date: | 2020-05-13 | | Last modified: | 2020-08-26 | | Method: | X-RAY DIFFRACTION (2.58 Å) | | Cite: | Treating Cancer by Spindle Assembly Checkpoint Abrogation: Discovery of Two Clinical Candidates, BAY 1161909 and BAY 1217389, Targeting MPS1 Kinase.
J.Med.Chem., 63, 2020
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6F7B
 | | Crystal structure of the human Bub1 kinase domain in complex with BAY 1816032 | | Descriptor: | 2-[3,5-bis(fluoranyl)-4-[[3-[5-methoxy-4-[(3-methoxypyridin-4-yl)amino]pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethanol, MAGNESIUM ION, Mitotic checkpoint serine/threonine-protein kinase BUB1 | | Authors: | Holton, S.J, Siemeister, G, Mengel, A, Bone, W, Schroeder, J, Zitzmann-Kolbe, S, Briem, H, Fernandez-Montalvan, A, Prechtl, S, Moenning, U, von Ahsen, O, Johanssen, J, Cleve, A, Puetter, V, Hitchcock, M, von Nussbaum, F, Brands, M, Mumberg, D, Ziegelbauer, K. | | Deposit date: | 2017-12-08 | | Release date: | 2018-12-19 | | Last modified: | 2021-05-05 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Inhibition of BUB1 Kinase by BAY 1816032 Sensitizes Tumor Cells toward Taxanes, ATR, and PARP InhibitorsIn VitroandIn Vivo.
Clin.Cancer Res., 25, 2019
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6TNB
 | | X-RAY STRUCTURE OF MPS1 IN COMPLEX WITH COMPOUND 41 | | Descriptor: | (2~{R})-2-(4-fluorophenyl)-~{N}-[4-[2-[(2-methoxy-4-methylsulfonyl-phenyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]propanamide, CHLORIDE ION, Dual specificity protein kinase TTK | | Authors: | Holton, S.J, Schulze, V.K, Klar, U, Kosemund, D, Siemeister, G, Bader, B, Prechtl, S, Briem, H, Marquardt, T, Schirok, H, Bohlmann, R, Nguyen, D, Fernandez-Montalvan, A, Boemer, U, Eberspaecher, U, Brands, M, Nussbaum, F, Koppitz, M. | | Deposit date: | 2019-12-06 | | Release date: | 2020-05-13 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Treating Cancer by Spindle Assembly Checkpoint Abrogation: Discovery of Two Clinical Candidates, BAY 1161909 and BAY 1217389, Targeting MPS1 Kinase.
J.Med.Chem., 63, 2020
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4JT3
 | | Crystal Structure of TTK kinase domain with an inhibitor: 400740 | | Descriptor: | 1,2-ETHANEDIOL, 2-phenyl-N-[3-(3-sulfamoylphenyl)-2H-indazol-5-yl]acetamide, Dual specificity protein kinase TTK, ... | | Authors: | Qiu, W, Harris-Brandts, M, Feher, M, Awrey, D.E, Chirgadze, N.Y. | | Deposit date: | 2013-03-22 | | Release date: | 2014-03-26 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Crystal Structure of TTK kinase domain with an inhibitor: 400740
To be Published
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1EXG
 | | SOLUTION STRUCTURE OF A CELLULOSE BINDING DOMAIN FROM CELLULOMONAS FIMI BY NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY | | Descriptor: | EXO-1,4-BETA-D-GLYCANASE | | Authors: | Xu, G.-Y, Ong, E, Gilkes, N.R, Kilburn, D.G, Muhandiram, D.R, Harris-Brandts, M, Carver, J.P, Kay, L.E, Harvey, T.S. | | Deposit date: | 1995-03-14 | | Release date: | 1995-06-03 | | Last modified: | 2022-02-16 | | Method: | SOLUTION NMR | | Cite: | Solution structure of a cellulose-binding domain from Cellulomonas fimi by nuclear magnetic resonance spectroscopy.
Biochemistry, 34, 1995
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1EXH
 | | SOLUTION STRUCTURE OF A CELLULOSE BINDING DOMAIN FROM CELLULOMONAS FIMI BY NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY | | Descriptor: | EXO-1,4-BETA-D-GLYCANASE | | Authors: | Xu, G.-Y, Ong, E, Gilkes, N.R, Kilburn, D.G, Muhandiram, D.R, Harris-Brandts, M, Carver, J.P, Kay, L.E, Harvey, T.S. | | Deposit date: | 1995-03-14 | | Release date: | 1995-06-03 | | Last modified: | 2022-02-16 | | Method: | SOLUTION NMR | | Cite: | Solution structure of a cellulose-binding domain from Cellulomonas fimi by nuclear magnetic resonance spectroscopy.
Biochemistry, 34, 1995
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3ZEV
 | | Structure of Thermostable Agonist-bound Neurotensin Receptor 1 Mutant without Lysozyme Fusion | | Descriptor: | GLYCINE, NEUROTENSIN, NEUROTENSIN RECEPTOR 1 TM86V | | Authors: | Egloff, P, Hillenbrand, M, Schlinkmann, K.M, Batyuk, A, Mittl, P, Plueckthun, A. | | Deposit date: | 2012-12-07 | | Release date: | 2014-01-29 | | Last modified: | 2014-02-26 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Structure of Signaling-Competent Neurotensin Receptor 1 Obtained by Directed Evolution in Escherichia Coli
Proc.Natl.Acad.Sci.USA, 111, 2014
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4BV0
 | | High Resolution Structure of Evolved Agonist-bound Neurotensin Receptor 1 Mutant without Lysozyme Fusion | | Descriptor: | NEUROTENSIN RECEPTOR TYPE 1, NEUROTENSIN/NEUROMEDIN N | | Authors: | Egloff, P, Hillenbrand, M, Scott, D.J, Schlinkmann, K.M, Heine, P, Balada, S, Batyuk, A, Mittl, P, Schuetz, M, Plueckthun, A. | | Deposit date: | 2013-06-24 | | Release date: | 2014-01-29 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Structure of Signaling-Competent Neurotensin Receptor 1 Obtained by Directed Evolution in Escherichia Coli
Proc.Natl.Acad.Sci.USA, 111, 2014
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1FKG
 | | DESIGN, SYNTHESIS, AND KINETIC EVALUATION OF HIGH-AFFINITY FKBP LIGANDS, AND THE X-RAY CRYSTAL STRUCTURES OF THEIR COMPLEXES WITH FKBP12 | | Descriptor: | 1,3-DIPHENYL-1-PROPYL-1-(3,3-DIMETHYL-1,2-DIOXYPENTYL)-2-PIPERIDINE CARBOXYLATE, FK506 BINDING PROTEIN | | Authors: | Holt, D.A, Luengo, J.I, Yamashita, D.S, Oh, H.-J, Konialian, A.L, Yen, H.-K, Rozamus, L.W, Brandt, M, Bossard, M.J, Levy, M.A, Eggleston, D.S, Stout, T.J, Liang, J, Schultz, L.W, Clardy, J. | | Deposit date: | 1993-08-05 | | Release date: | 1994-01-31 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | DESIGN, SYNTHESIS, AND KINETIC EVALUATION OF HIGH-AFFINITY FKBP LIGANDS AND THE X-RAY CRYSTAL-STRUCTURES OF THEIR COMPLEXES WITH FKBP12.
J.Am.Chem.Soc., 115, 1993
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1FKH
 | | DESIGN, SYNTHESIS, AND KINETIC EVALUATION OF HIGH-AFFINITY FKBP LIGANDS, AND THE X-RAY CRYSTAL STRUCTURES OF THEIR COMPLEXES WITH FKBP12 | | Descriptor: | 1-CYCLOHEXYL-3-PHENYL-1-PROPYL-1-(3,3-DIMETHYL-1,2-DIOXYPENTYL)-2-PIPERIDINE CARBOXYLATE, FK506 BINDING PROTEIN | | Authors: | Holt, D.A, Luengo, J.I, Yamashita, D.S, Oh, H.-J, Konialian, A.L, Yen, H.-K, Rozamus, L.W, Brandt, M, Bossard, M.J, Levy, M.A, Eggleston, D.S, Stout, T.J, Liang, J, Schultz, L.W, Clardy, J. | | Deposit date: | 1993-08-05 | | Release date: | 1994-01-31 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | DESIGN, SYNTHESIS, AND KINETIC EVALUATION OF HIGH-AFFINITY FKBP LIGANDS AND THE X-RAY CRYSTAL-STRUCTURES OF THEIR COMPLEXES WITH FKBP12.
J.Am.Chem.Soc., 115, 1993
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1FKI
 | | DESIGN, SYNTHESIS, AND KINETIC EVALUATION OF HIGH-AFFINITY FKBP LIGANDS, AND THE X-RAY CRYSTAL STRUCTURES OF THEIR COMPLEXES WITH FKBP12 | | Descriptor: | (21S)-1AZA-4,4-DIMETHYL-6,19-DIOXA-2,3,7,20-TETRAOXOBICYCLO[19.4.0] PENTACOSANE, FK506 BINDING PROTEIN | | Authors: | Holt, D.A, Luengo, J.I, Yamashita, D.S, Oh, H.-J, Konialian, A.L, Yen, H.-K, Rozamus, L.W, Brandt, M, Bossard, M.J, Levy, M.A, Eggleston, D.S, Stout, T.J, Liang, J, Schultz, L.W, Clardy, J. | | Deposit date: | 1993-08-05 | | Release date: | 1994-01-31 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | DESIGN, SYNTHESIS, AND KINETIC EVALUATION OF HIGH-AFFINITY FKBP LIGANDS AND THE X-RAY CRYSTAL-STRUCTURES OF THEIR COMPLEXES WITH FKBP12.
J.Am.Chem.Soc., 115, 1993
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4BUO
 | | High Resolution Structure of Thermostable Agonist-bound Neurotensin Receptor 1 Mutant without Lysozyme Fusion | | Descriptor: | GLYCINE, NEUROTENSIN RECEPTOR TYPE 1, NEUROTENSIN/NEUROMEDIN N | | Authors: | Egloff, P, Hillenbrand, M, Schlinkmann, K.M, Batyuk, A, Mittl, P, Plueckthun, A. | | Deposit date: | 2013-06-21 | | Release date: | 2014-01-29 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Structure of Signaling-Competent Neurotensin Receptor 1 Obtained by Directed Evolution in Escherichia Coli
Proc.Natl.Acad.Sci.USA, 111, 2014
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4BWB
 | | Structure of Evolved Agonist-bound Neurotensin Receptor 1 Mutant without Lysozyme Fusion | | Descriptor: | NEUROTENSIN, NEUROTENSIN RECEPTOR TYPE 1 | | Authors: | Egloff, P, Hillenbrand, M, Scott, D.J, Schlinkmann, K.M, Heine, P, Balada, S, Batyuk, A, Mittl, P, Plueckthun, A. | | Deposit date: | 2013-07-01 | | Release date: | 2014-01-29 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (3.57 Å) | | Cite: | Structure of Signaling-Competent Neurotensin Receptor 1 Obtained by Directed Evolution in Escherichia Coli
Proc.Natl.Acad.Sci.USA, 111, 2014
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1MZS
 | | CRYSTAL STRUCTURE OF BETA-KETOACYL-ACP SYNTHASE III WITH BOUND dichlorobenzyloxy-indole-carboxylic acid inhibitor | | Descriptor: | 1-(5-CARBOXYPENTYL)-5-(2,6-DICHLOROBENZYLOXY)-1H-INDOLE-2-CARBOXYLIC ACID, 3-oxoacyl-[acyl-carrier-protein] synthase III, PHOSPHATE ION | | Authors: | Daines, R.A, Pendrak, I, Sham, K, Van Aller, G.S, Konstantinidis, A.K, Lonsdale, J.T, Janson, C.A, Qui, X, Brandt, M, Silverman, C, Head, M.S. | | Deposit date: | 2002-10-09 | | Release date: | 2002-11-13 | | Last modified: | 2017-10-11 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | First X-ray cocrystal structure of a bacterial FabH condensing enzyme and a small molecule inhibitor achieved using rational design and homology modeling
J.Med.Chem., 46, 2003
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