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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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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1G24
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1HAN
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4FSF
 | | Crystal structure of Pseudomonas aeruginosa PBP3 complexed with compound 14 | | Descriptor: | (4R,5S,8Z)-8-(2-amino-1,3-thiazol-4-yl)-1-[3-(1,5-dihydroxy-4-oxo-1,4-dihydropyridin-2-yl)-1,2-oxazol-5-yl]-5-formyl-11,11-dimethyl-1,7-dioxo-4-(sulfoamino)-10-oxa-2,6,9-triazadodec-8-en-12-oic acid, Penicillin-binding protein 3 | | Authors: | Han, S. | | Deposit date: | 2012-06-27 | | Release date: | 2012-10-17 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Novel monobactams utilizing a siderophore uptake mechanism for the treatment of gram-negative infections.
Bioorg.Med.Chem.Lett., 22, 2012
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5KHX
 | | Crystal structure of JAK1 in complex with PF-4950736 | | Descriptor: | Tyrosine-protein kinase JAK1, ~{N}-[3-[methyl(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]methanesulfonamide | | Authors: | Han, S, Caspers, N.L. | | Deposit date: | 2016-06-16 | | Release date: | 2016-11-09 | | Last modified: | 2018-05-16 | | Method: | X-RAY DIFFRACTION (2.4 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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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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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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6V7N
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6BBU
 | | Crystal Structure of JAK1 in complex with compound 25 | | Descriptor: | N-{cis-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl}propane-1-sulfonamide, Tyrosine-protein kinase JAK1 | | Authors: | Han, S. | | Deposit date: | 2017-10-19 | | Release date: | 2018-01-17 | | Last modified: | 2018-02-21 | | Method: | X-RAY DIFFRACTION (2.08 Å) | | Cite: | Identification of N-{cis-3-[Methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl}propane-1-sulfonamide (PF-04965842): A Selective JAK1 Clinical Candidate for the Treatment of Autoimmune Diseases.
J. Med. Chem., 61, 2018
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6BBV
 | | Crystal Structure of JAK2 in complex with compound 25 | | Descriptor: | N-{cis-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl}propane-1-sulfonamide, Tyrosine-protein kinase JAK2 | | Authors: | Han, S. | | Deposit date: | 2017-10-19 | | Release date: | 2018-01-17 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Identification of N-{cis-3-[Methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl}propane-1-sulfonamide (PF-04965842): A Selective JAK1 Clinical Candidate for the Treatment of Autoimmune Diseases.
J. Med. Chem., 61, 2018
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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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8H3Z
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8H3V
 | | Cryo-EM structure of the full transcription activation complex NtcA-NtcB-TAC | | Descriptor: | DNA (125-MER), DNA-directed RNA polymerase subunit alpha, DNA-directed RNA polymerase subunit beta, ... | | Authors: | Han, S.J, Jiang, Y.L, You, L.L, Shen, L.Q, Wu, X.X, Yang, F, Kong, W.W, Chen, Z.P, Zhang, Y, Zhou, C.Z. | | Deposit date: | 2022-10-09 | | Release date: | 2023-10-04 | | Last modified: | 2024-02-28 | | Method: | ELECTRON MICROSCOPY (4.5 Å) | | Cite: | DNA looping mediates cooperative transcription activation.
Nat.Struct.Mol.Biol., 31, 2024
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8H40
 | | Cryo-EM structure of the transcription activation complex NtcA-TAC | | Descriptor: | DNA (125-MER), DNA-directed RNA polymerase subunit alpha, DNA-directed RNA polymerase subunit beta, ... | | Authors: | Han, S.J, Jiang, Y.L, You, L.L, Shen, L.Q, Wu, X.X, Yang, F, Kong, W.W, Chen, Z.P, Zhang, Y, Zhou, C.Z. | | Deposit date: | 2022-10-09 | | Release date: | 2023-10-04 | | Last modified: | 2024-02-28 | | Method: | ELECTRON MICROSCOPY (3.6 Å) | | Cite: | DNA looping mediates cooperative transcription activation.
Nat.Struct.Mol.Biol., 31, 2024
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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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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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2H2A
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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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3JSL
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