4W8D
 
 | | Crystal structure of MST3 with a pyrrolopyrimidine inhibitor (PF-06454589). | | Descriptor: | 5-(1-methyl-1H-pyrazol-4-yl)-4-(morpholin-4-yl)-7H-pyrrolo[2,3-d]pyrimidine, Serine/threonine-protein kinase 24 36 kDa subunit | | Authors: | Jasti, J, Song, X, Griffor, M, Kurumbail, R.G. | | Deposit date: | 2014-08-24 | | Release date: | 2015-03-18 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Discovery and preclinical profiling of 3-[4-(morpholin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile (PF-06447475), a highly potent, selective, brain penetrant, and in vivo active LRRK2 kinase inhibitor.
J.Med.Chem., 58, 2015
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4W8E
 | | Structure of MST3 with a pyrrolopyrimidine inhibitor (PF-06645342) | | Descriptor: | 3-{4-[(2R)-2-(5-methyl-1,2,4-oxadiazol-3-yl)morpholin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl}benzonitrile, Serine/threonine-protein kinase 24 36 kDa subunit | | Authors: | Jasti, J, Song, X, Griffor, M, Kurumbail, R.G. | | Deposit date: | 2014-08-24 | | Release date: | 2015-03-18 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Discovery and preclinical profiling of 3-[4-(morpholin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile (PF-06447475), a highly potent, selective, brain penetrant, and in vivo active LRRK2 kinase inhibitor.
J.Med.Chem., 58, 2015
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8H08
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8H07
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3C0C
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4X36
 | | Crystal structure of the autolysin LytA from Streptococcus pneumoniae TIGR4 | | Descriptor: | Autolysin, CHOLINE ION, GLYCEROL, ... | | Authors: | Cheng, W, Li, Q, Zhou, C.Z, Chen, Y.X. | | Deposit date: | 2014-11-28 | | Release date: | 2015-05-27 | | Last modified: | 2015-06-24 | | Method: | X-RAY DIFFRACTION (2.101 Å) | | Cite: | Full-length structure of the major autolysin LytA.
Acta Crystallogr.,Sect.D, 71, 2015
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8P1U
 | | Structure of divisome complex FtsWIQLB | | Descriptor: | Cell division protein FtsB, Cell division protein FtsL, Cell division protein FtsQ, ... | | Authors: | Yang, L, Chang, S, Tang, D, Dong, H. | | Deposit date: | 2023-05-12 | | Release date: | 2024-05-22 | | Last modified: | 2024-07-03 | | Method: | ELECTRON MICROSCOPY (3.3 Å) | | Cite: | Structural insights into the activation of the divisome complex FtsWIQLB.
Cell Discov, 10, 2024
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2K6B
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4MF0
 | | ITK kinase domain in complex with benzothiazole inhibitor compound 12a (1S,2S)-2-{4-[(DIMETHYLAMINO)METHYL]PHENYL}-N-[6-(PYRIDIN-3-YL)-1,3-BENZOTHIAZOL-2-YL]CYCLOPROPANECARBOXAMIDE (12a) | | Descriptor: | (1S,2S)-2-{4-[(dimethylamino)methyl]phenyl}-N-[6-(pyridin-3-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide, Tyrosine-protein kinase ITK/TSK | | Authors: | Eigenbrot, C, Shia, S. | | Deposit date: | 2013-08-27 | | Release date: | 2013-11-13 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.67 Å) | | Cite: | Structure-based design and synthesis of potent benzothiazole inhibitors of interleukin-2 inducible T cell kinase (ITK).
Bioorg.Med.Chem.Lett., 23, 2013
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4MF1
 | | ITK kinase domain in complex with benzothiazole inhibitor 12b (1S,2S)-2-{4-[(DIMETHYLAMINO)METHYL]PHENYL}-N-[6-(1H-PYRAZOL-4-YL)-1,3-BENZOTHIAZOL-2-YL]CYCLOPROPANECARBOXAMIDE | | Descriptor: | (1S,2S)-2-{4-[(dimethylamino)methyl]phenyl}-N-[6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide, Tyrosine-protein kinase ITK/TSK | | Authors: | Eigenbrot, C, Shia, S. | | Deposit date: | 2013-08-27 | | Release date: | 2013-11-13 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.113 Å) | | Cite: | Structure-based design and synthesis of potent benzothiazole inhibitors of interleukin-2 inducible T cell kinase (ITK).
Bioorg.Med.Chem.Lett., 23, 2013
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4DKD
 | | Crystal Structure of Human Interleukin-34 Bound to Human CSF-1R | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Interleukin-34, ... | | Authors: | Ma, X, Bazan, J.F, Starovasnik, M.A. | | Deposit date: | 2012-02-03 | | Release date: | 2012-04-11 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Structural Basis for the Dual Recognition of Helical Cytokines IL-34 and CSF-1 by CSF-1R.
Structure, 20, 2012
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4DKC
 | | Crystal Structure of Human Interleukin-34 | | Descriptor: | Interleukin-34, beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose | | Authors: | Ma, X, Bazan, J.F, Starovasnik, M.A. | | Deposit date: | 2012-02-03 | | Release date: | 2012-04-11 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Structural Basis for the Dual Recognition of Helical Cytokines IL-34 and CSF-1 by CSF-1R.
Structure, 20, 2012
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4WV7
 | | HEAT SHOCK PROTEIN 70 SUBSTRATE BINDING DOMAIN WITH COVALENTLY LINKED NOVOLACTONE | | Descriptor: | (5beta,6alpha,8alpha,14alpha)-13-ethenyl-5,6-dihydroxy-14-methylpodocarp-12-en-15-oic acid, Heat shock 70 kDa protein 1A/1B | | Authors: | Kirby, C.A, Baird, J, Stams, T. | | Deposit date: | 2014-11-04 | | Release date: | 2015-01-14 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.42 Å) | | Cite: | The novolactone natural product disrupts the allosteric regulation of hsp70.
Chem.Biol., 22, 2015
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4WV5
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4DH6
 | | Structure of Bace-1 (Beta-Secretase) in Complex with (2R)-N-((2S,3R)-1-(benzo[d][1,3]dioxol-5-yl)-3-hydroxy-4-((S)-6'-neopentyl-3',4'-dihydrospiro[cyclobutane-1,2'-pyrano[2,3-b]pyridine]-4'-ylamino)butan-2-yl)-2-methoxypropanamide | | Descriptor: | (2R)-N-[(2S,3R)-1-(1,3-benzodioxol-5-yl)-4-{[(4'S)-6'-(2,2-dimethylpropyl)-3',4'-dihydrospiro[cyclobutane-1,2'-pyrano[2,3-b]pyridin]-4'-yl]amino}-3-hydroxybutan-2-yl]-2-methoxypropanamide, Beta-secretase 1, GLYCEROL, ... | | Authors: | Sickmier, E.A. | | Deposit date: | 2012-01-27 | | Release date: | 2012-04-18 | | Last modified: | 2013-07-03 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Design and preparation of a potent series of hydroxyethylamine containing beta-secretase inhibitors that demonstrate robust reduction of central beta-amyloid.
J.Med.Chem., 55, 2012
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4DI2
 | | Crystal structure of BACE1 in complex with hydroxyethylamine inhibitor 37 | | Descriptor: | (2R)-N-{(2S,3R)-4-{[(4'S)-6'-(2,2-dimethylpropyl)-3',4'-dihydrospiro[cyclobutane-1,2'-pyrano[2,3-b]pyridin]-4'-yl]amino}-3-hydroxy-1-[3-(1,3-thiazol-2-yl)phenyl]butan-2-yl}-2-methoxypropanamide, Beta-secretase 1, GLYCEROL | | Authors: | Whittington, D.A, Long, A.M. | | Deposit date: | 2012-01-30 | | Release date: | 2012-10-10 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Design and synthesis of potent, orally efficacious hydroxyethylamine derived beta-site amyloid precursor protein cleaving enzyme (BACE1) inhibitors.
J.Med.Chem., 55, 2012
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6P5V
 | | Structure of DCN1 bound to N-((4S,5S)-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-1-phenyl-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridin-5-yl)-3-methylbenzamide | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, Lysozyme,DCN1-like protein 1 fusion, N-[(4S,5S)-1-[(1S)-cyclohex-3-en-1-yl]-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridin-5-yl]-3-methylbenzamide | | Authors: | Guy, R.K, Kim, H.S, Hammill, J.T, Scott, D.C, Schulman, B.A. | | Deposit date: | 2019-05-31 | | Release date: | 2019-09-11 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.398 Å) | | Cite: | Discovery of Novel Pyrazolo-pyridone DCN1 Inhibitors Controlling Cullin Neddylation.
J.Med.Chem., 62, 2019
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6P7C
 | | D104A/S128A S. typhimurium siroheme synthase | | Descriptor: | CHLORIDE ION, S-ADENOSYL-L-HOMOCYSTEINE, Siroheme synthase | | Authors: | Pennington, J.M, Stroupe, M.E. | | Deposit date: | 2019-06-05 | | Release date: | 2020-02-26 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.76 Å) | | Cite: | Siroheme synthase orients substrates for dehydrogenase and chelatase activities in a common active site.
Nat Commun, 11, 2020
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6PR4
 | | D262N/S128A S. typhimurium siroheme synthase | | Descriptor: | S-ADENOSYL-L-HOMOCYSTEINE, Siroheme synthase | | Authors: | Pennington, J.M, Stroupe, M.E. | | Deposit date: | 2019-07-10 | | Release date: | 2020-02-26 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.24 Å) | | Cite: | Siroheme synthase orients substrates for dehydrogenase and chelatase activities in a common active site.
Nat Commun, 11, 2020
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6P7D
 | | D104N S. typhimurium siroheme synthase | | Descriptor: | CHLORIDE ION, S-ADENOSYL-L-HOMOCYSTEINE, Siroheme synthase | | Authors: | Pennington, J.M, Stroupe, M.E. | | Deposit date: | 2019-06-05 | | Release date: | 2020-02-26 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Siroheme synthase orients substrates for dehydrogenase and chelatase activities in a common active site.
Nat Commun, 11, 2020
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6PQ1
 | | Structure of the Fremyella diplosiphon OCP1 | | Descriptor: | Orange carotenoid-binding protein, beta,beta-carotene-4,4'-dione | | Authors: | Sutter, M, Dominguez-Martin, M.A, Bao, H, Kerfeld, C.A. | | Deposit date: | 2019-07-08 | | Release date: | 2020-05-20 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.61 Å) | | Cite: | Comparative ultrafast spectroscopy and structural analysis of OCP1 and OCP2 from Tolypothrix.
Biochim Biophys Acta Bioenerg, 1861, 2020
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6PR2
 | | R261A/S128A S. typhimurium siroheme synthase | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CHLORIDE ION, S-ADENOSYL-L-HOMOCYSTEINE, ... | | Authors: | Pennington, J.M, Stroupe, M.E. | | Deposit date: | 2019-07-10 | | Release date: | 2020-02-26 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.16 Å) | | Cite: | Siroheme synthase orients substrates for dehydrogenase and chelatase activities in a common active site.
Nat Commun, 11, 2020
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7YMK
 | | Estrogen Receptor Alpha Ligand Binding Domain C381S C417S Y537S Mutant in Complex with an Covalent Selective Estrogen Receptor Degrader 29c and GRIP Peptide | | Descriptor: | DI(HYDROXYETHYL)ETHER, Estrogen receptor, Grip peptide, ... | | Authors: | Min, J, Hu, H.B, Yang, Y, Dong, C.E, Zhou, H.B, Chen, C.-C, Guo, R.-T. | | Deposit date: | 2022-07-28 | | Release date: | 2023-05-31 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Discovery of novel covalent selective estrogen receptor degraders against endocrine-resistant breast cancer.
Acta Pharm Sin B, 13, 2023
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5BNQ
 | | Crystal structure of hRANKL-mRANK complex | | Descriptor: | CHLORIDE ION, PHOSPHATE ION, SODIUM ION, ... | | Authors: | Ren, J. | | Deposit date: | 2015-05-26 | | Release date: | 2015-10-14 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | A RANKL mutant used as an inter-species vaccine for efficient immunotherapy of osteoporosis.
Sci Rep, 5, 2015
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5BO1
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