4P12
| Native Structure of the P domain from a GI.7 Norovirus variant. | Descriptor: | Major capsid protein | Authors: | Shanker, S, Czako, R, Sankaran, B, Atmar, R, Estes, M, Prasad, B.V.V. | Deposit date: | 2014-02-24 | Release date: | 2014-04-02 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.6011 Å) | Cite: | Structural analysis of determinants of histo-blood group antigen binding specificity in genogroup I noroviruses. J.Virol., 88, 2014
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4P25
| Structure of the P domain from a GI.7 Norovirus variant in complex with LeY HBGA. | Descriptor: | Major capsid protein, alpha-L-fucopyranose-(1-2)-beta-D-galactopyranose-(1-4)-[alpha-L-fucopyranose-(1-3)]2-acetamido-2-deoxy-beta-D-glucopyranose | Authors: | Shanker, S, Czako, R, Sankaran, B, Atmar, R, Estes, M, Prasad, B.V.V. | Deposit date: | 2014-03-01 | Release date: | 2014-04-02 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.4991 Å) | Cite: | Structural analysis of determinants of histo-blood group antigen binding specificity in genogroup I noroviruses. J.Virol., 88, 2014
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3UEY
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5UIU
| Crystal structure of IRAK4 in complex with compound 30 | Descriptor: | 1-{[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy}-7-methoxyisoquinoline-6-carboxamide, Interleukin-1 receptor-associated kinase 4 | Authors: | Han, S, Chang, J.S. | Deposit date: | 2017-01-14 | Release date: | 2017-05-24 | Last modified: | 2017-07-26 | Method: | X-RAY DIFFRACTION (2.02 Å) | Cite: | Discovery of Clinical Candidate 1-{[(2S,3S,4S)-3-Ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy}-7-methoxyisoquinoline-6-carboxamide (PF-06650833), a Potent, Selective Inhibitor of Interleukin-1 Receptor Associated Kinase 4 (IRAK4), by Fragment-Based Drug Design. J. Med. Chem., 60, 2017
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5KHW
| Crystal structure of JAK1 in complex with ADP | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, Tyrosine-protein kinase JAK1 | Authors: | Han, S, Caspers, N.L. | Deposit date: | 2016-06-16 | Release date: | 2016-11-09 | Last modified: | 2018-04-18 | Method: | X-RAY DIFFRACTION (2.47 Å) | Cite: | Development of a high-throughput crystal structure-determination platform for JAK1 using a novel metal-chelator soaking system. Acta Crystallogr F Struct Biol Commun, 72, 2016
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4IO9
| Crystal structure of compound 4d bound to large ribosomal subunit (50S) from Deinococcus radiodurans | Descriptor: | (3aS,4R,7R,8S,9S,10R,11R,13R,15R,15aR)-4-ethyl-11-methoxy-3a,7,9,11,13,15-hexamethyl-2,6,14-trioxo-10-{[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl]oxy}tetradecahydro-2H-oxacyclotetradecino[4,3-d][1,3]oxazol-8-yl (2R)-2-(pyridin-3-yl)pyrrolidine-1-carboxylate, 23S ribosomal RNA, 50S ribosomal protein L11, ... | Authors: | Han, S, Marr, E.S. | Deposit date: | 2013-01-07 | Release date: | 2013-03-06 | Last modified: | 2013-03-20 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Novel 3-O-carbamoyl erythromycin A derivatives (carbamolides) with activity against resistant staphylococcal and streptococcal isolates. Bioorg.Med.Chem.Lett., 23, 2013
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4IOA
| Crystal structure of compound 4e bound to large ribosomal subunit (50S) from Deinococcus radiodurans | Descriptor: | (3aS,4R,7R,8S,9S,10R,11R,13R,15R,15aR)-4-ethyl-11-methoxy-3a,7,9,11,13,15-hexamethyl-2,6,14-trioxo-10-{[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl]oxy}tetradecahydro-2H-oxacyclotetradecino[4,3-d][1,3]oxazol-8-yl (2R)-2-[4-(acetylamino)phenyl]-2,3-dihydro-1H-pyrrole-1-carboxylate, 23S ribosomal RNA, 50S ribosomal protein L11, ... | Authors: | Han, S, Marr, E.S. | Deposit date: | 2013-01-07 | Release date: | 2013-03-06 | Last modified: | 2013-03-20 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Novel 3-O-carbamoyl erythromycin A derivatives (carbamolides) with activity against resistant staphylococcal and streptococcal isolates. Bioorg.Med.Chem.Lett., 23, 2013
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4IOC
| Crystal structure of compound 4f bound to large ribosomal subunit (50S) from Deinococcus radiodurans | Descriptor: | (3aS,4R,7R,8S,9S,10R,11R,13R,15S,15aR)-4-ethyl-11-methoxy-3a,7,9,11,13,15-hexamethyl-2,6,14-trioxo-10-{[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl]oxy}tetradecahydro-2H-oxacyclotetradecino[4,3-d][1,3]oxazol-8-yl (2R)-4,4-dimethyl-2-(pyridin-3-yl)pyrrolidine-1-carboxylate, 23S ribosomal RNA, 50S ribosomal protein L11, ... | Authors: | Han, S, Marr, E.S. | Deposit date: | 2013-01-07 | Release date: | 2013-03-06 | Last modified: | 2013-03-20 | Method: | X-RAY DIFFRACTION (3.6 Å) | Cite: | Novel 3-O-carbamoyl erythromycin A derivatives (carbamolides) with activity against resistant staphylococcal and streptococcal isolates. Bioorg.Med.Chem.Lett., 23, 2013
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3ET7
| Crystal structure of PYK2 complexed with PF-2318841 | Descriptor: | 5-{[4-{[2-(pyrrolidin-1-ylsulfonyl)benzyl]amino}-5-(trifluoromethyl)pyrimidin-2-yl]amino}-1,3-dihydro-2H-indol-2-one, PHOSPHATE ION, Protein tyrosine kinase 2 beta | Authors: | Han, S. | Deposit date: | 2008-10-07 | Release date: | 2009-06-23 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Trifluoromethylpyrimidine-based inhibitors of proline-rich tyrosine kinase 2 (PYK2): structure-activity relationships and strategies for the elimination of reactive metabolite formation. Bioorg.Med.Chem.Lett., 18, 2008
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8W3X
| Crystal structure of IRAK4 in complex with compound 6 | Descriptor: | 7-ethoxy-1-{[(2S)-5-oxopyrrolidin-2-yl]methoxy}isoquinoline-6-carboxamide, Interleukin-1 receptor-associated kinase 4 | Authors: | Han, S, Knafels, J.D. | Deposit date: | 2024-02-22 | Release date: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.765 Å) | Cite: | In Retrospect: Root-Cause Analysis of Structure-Activity Relationships in IRAK4 Inhibitor Zimlovisertib (PF-06650833). Acs Med.Chem.Lett., 15, 2024
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8W3W
| Crystal structure of IRAK4 in complex with compound 4 | Descriptor: | 7-methoxy-1-{[(2S)-5-oxopyrrolidin-2-yl]methoxy}isoquinoline-6-carboxamide, Interleukin-1 receptor-associated kinase 4 | Authors: | Han, S, Knafels, J.D. | Deposit date: | 2024-02-22 | Release date: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.976 Å) | Cite: | In Retrospect: Root-Cause Analysis of Structure-Activity Relationships in IRAK4 Inhibitor Zimlovisertib (PF-06650833). Acs Med.Chem.Lett., 15, 2024
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2J5A
| Folding of S6 structures with divergent amino-acid composition: pathway flexibility within partly overlapping foldons | Descriptor: | 30S RIBOSOMAL PROTEIN S6, SODIUM ION | Authors: | Hansson, S, Olofsson, L, Hedberg, L, Oliveberg, M, Logan, D.T. | Deposit date: | 2006-09-13 | Release date: | 2006-10-25 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Folding of S6 Structures with Divergent Amino Acid Composition: Pathway Flexibility within Partly Overlapping Foldons. J.Mol.Biol., 365, 2007
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6MNY
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6V7N
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7UJ3
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5UIS
| Crystal structure of IRAK4 in complex with compound 12 | Descriptor: | 4-{[(3R)-piperidin-3-yl]oxy}-6-[(propan-2-yl)oxy]quinoline-7-carboxamide, Interleukin-1 receptor-associated kinase 4 | Authors: | Han, S, Chang, J.S. | Deposit date: | 2017-01-14 | Release date: | 2017-05-24 | Last modified: | 2017-07-26 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Discovery of Clinical Candidate 1-{[(2S,3S,4S)-3-Ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy}-7-methoxyisoquinoline-6-carboxamide (PF-06650833), a Potent, Selective Inhibitor of Interleukin-1 Receptor Associated Kinase 4 (IRAK4), by Fragment-Based Drug Design. J. Med. Chem., 60, 2017
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5UIQ
| Crystal structure of IRAK4 in complex with compound 9 | Descriptor: | 2-[(propan-2-yl)oxy]benzamide, Interleukin-1 receptor-associated kinase 4 | Authors: | Han, S, Chang, J.S. | Deposit date: | 2017-01-14 | Release date: | 2017-05-24 | Last modified: | 2017-07-26 | Method: | X-RAY DIFFRACTION (2.64 Å) | Cite: | Discovery of Clinical Candidate 1-{[(2S,3S,4S)-3-Ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy}-7-methoxyisoquinoline-6-carboxamide (PF-06650833), a Potent, Selective Inhibitor of Interleukin-1 Receptor Associated Kinase 4 (IRAK4), by Fragment-Based Drug Design. J. Med. Chem., 60, 2017
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5UIR
| Crystal structure of IRAK4 in complex with compound 11 | Descriptor: | 5-(4-cyanophenyl)-3-[(propan-2-yl)oxy]naphthalene-2-carboxamide, Interleukin-1 receptor-associated kinase 4 | Authors: | Han, S, Chang, J.S. | Deposit date: | 2017-01-14 | Release date: | 2017-05-24 | Last modified: | 2017-07-26 | Method: | X-RAY DIFFRACTION (2.64 Å) | Cite: | Discovery of Clinical Candidate 1-{[(2S,3S,4S)-3-Ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy}-7-methoxyisoquinoline-6-carboxamide (PF-06650833), a Potent, Selective Inhibitor of Interleukin-1 Receptor Associated Kinase 4 (IRAK4), by Fragment-Based Drug Design. J. Med. Chem., 60, 2017
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5UIT
| Crystal structure of IRAK4 in complex with compound 14 | Descriptor: | 1-{[(2S)-5-oxopyrrolidin-2-yl]methoxy}-7-[(propan-2-yl)oxy]isoquinoline-6-carboxamide, Interleukin-1 receptor-associated kinase 4 | Authors: | Han, S, Chang, J.S. | Deposit date: | 2017-01-14 | Release date: | 2017-05-24 | Last modified: | 2017-07-26 | Method: | X-RAY DIFFRACTION (1.84 Å) | Cite: | Discovery of Clinical Candidate 1-{[(2S,3S,4S)-3-Ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy}-7-methoxyisoquinoline-6-carboxamide (PF-06650833), a Potent, Selective Inhibitor of Interleukin-1 Receptor Associated Kinase 4 (IRAK4), by Fragment-Based Drug Design. J. Med. Chem., 60, 2017
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1KND
| Crystal Structure of 2,3-dihydroxybiphenyl 1,2-dioxygenase Complexed with Catechol under Anaerobic Condition | Descriptor: | 2,3-DIHYDROXYBIPHENYL 1,2-DIOXYGENASE, CATECHOL, FE (II) ION, ... | Authors: | Han, S, Bolin, J.T. | Deposit date: | 2001-12-18 | Release date: | 2002-03-27 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Molecular basis for the stabilization and inhibition of 2, 3-dihydroxybiphenyl 1,2-dioxygenase by t-butanol. J.Biol.Chem., 273, 1998
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1KNF
| Crystal Structure of 2,3-dihydroxybiphenyl 1,2-dioxygenase Complexed with 3-methyl Catechol under Anaerobic Condition | Descriptor: | 2,3-DIHYDROXYBIPHENYL 1,2-DIOXYGENASE, 3-METHYLCATECHOL, FE (II) ION, ... | Authors: | Han, S, Bolin, J.T. | Deposit date: | 2001-12-18 | Release date: | 2002-03-27 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Molecular basis for the stabilization and inhibition of 2, 3-dihydroxybiphenyl 1,2-dioxygenase by t-butanol. J.Biol.Chem., 273, 1998
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1KMY
| Crystal Structure of 2,3-dihydroxybiphenyl 1,2-dioxygenase Complexed with 2,3-dihydroxybiphenyl under Anaerobic Condition | Descriptor: | 2,3-DIHYDROXYBIPHENYL 1,2-DIOXYGENASE, BIPHENYL-2,3-DIOL, FE (II) ION, ... | Authors: | Han, S, Bolin, J.T. | Deposit date: | 2001-12-17 | Release date: | 2002-02-20 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Molecular basis for the stabilization and inhibition of 2, 3-dihydroxybiphenyl 1,2-dioxygenase by t-butanol. J.Biol.Chem., 273, 1998
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4H1J
| Crystal structure of PYK2 with the pyrazole 13a | Descriptor: | 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-[3-(4-methoxy-2-methylphenyl)-1H-pyrazol-5-yl]urea, Protein-tyrosine kinase 2-beta | Authors: | Han, S. | Deposit date: | 2012-09-10 | Release date: | 2012-11-28 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Identification of novel series of pyrazole and indole-urea based DFG-out PYK2 inhibitors. Bioorg.Med.Chem.Lett., 22, 2012
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4H1M
| Crystal structure of PYK2 with the indole 10c | Descriptor: | 7-({[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]carbamoyl}amino)-N-(propan-2-yl)-1H-indole-2-carboxamide, Protein-tyrosine kinase 2-beta | Authors: | Han, S. | Deposit date: | 2012-09-10 | Release date: | 2012-11-28 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.99 Å) | Cite: | Identification of novel series of pyrazole and indole-urea based DFG-out PYK2 inhibitors. Bioorg.Med.Chem.Lett., 22, 2012
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3TUB
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