4M12
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3FZP
| Crystal structure of PYK2 complexed with ATPgS | Descriptor: | PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER, Protein tyrosine kinase 2 beta, SULFATE ION | Authors: | Han, S. | Deposit date: | 2009-01-26 | Release date: | 2009-03-31 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structural characterization of proline-rich tyrosine kinase 2 (PYK2) reveals a unique (DFG-out) conformation and enables inhibitor design. J.Biol.Chem., 284, 2009
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4M0Z
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4M15
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4M0Y
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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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1AV8
| RIBONUCLEOTIDE REDUCTASE R2 SUBUNIT FROM E. COLI | Descriptor: | MU-OXO-DIIRON, RIBONUCLEOTIDE REDUCTASE R2 | Authors: | Han, S, Arvai, A, Tainer, J.A. | Deposit date: | 1997-09-30 | Release date: | 1998-10-28 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Characterization of Y122F R2 of Escherichia coli ribonucleotide reductase by time-resolved physical biochemical methods and X-ray crystallography. Biochemistry, 37, 1998
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5C27
| Crystal structure of SYK in complex with compound 2 | Descriptor: | 3-{8-[(3,4-dimethoxyphenyl)amino]imidazo[1,2-a]pyrazin-6-yl}-N-[4-(methylcarbamoyl)phenyl]benzamide, GLU-VAL-TYR-GLU-SER, GLYCEROL, ... | Authors: | Han, S, Chang, J. | Deposit date: | 2015-06-15 | Release date: | 2015-10-07 | Last modified: | 2016-02-03 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Imidazotriazines: Spleen Tyrosine Kinase (Syk) Inhibitors Identified by Free-Energy Perturbation (FEP). Chemmedchem, 11, 2016
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3FZT
| Crystal structure of PYK2 complexed with PF-4618433 | Descriptor: | 1-[5-tert-butyl-2-(4-methylphenyl)-1,2-dihydro-3H-pyrazol-3-ylidene]-3-{3-[(pyridin-3-yloxy)methyl]-1H-pyrazol-5-yl}urea, Protein tyrosine kinase 2 beta | Authors: | Han, S. | Deposit date: | 2009-01-26 | Release date: | 2009-03-31 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Structural characterization of proline-rich tyrosine kinase 2 (PYK2) reveals a unique (DFG-out) conformation and enables inhibitor design. J.Biol.Chem., 284, 2009
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5C26
| Crystal structure of SYK in complex with compound 1 | Descriptor: | 3-{8-[(3,4-dimethoxyphenyl)amino]imidazo[1,2-a]pyrazin-6-yl}benzamide, GLU-VAL-PTR-GLU-SER-PRO, Tyrosine-protein kinase SYK | Authors: | Han, S, Chang, J. | Deposit date: | 2015-06-15 | Release date: | 2015-10-07 | Last modified: | 2016-02-03 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Imidazotriazines: Spleen Tyrosine Kinase (Syk) Inhibitors Identified by Free-Energy Perturbation (FEP). Chemmedchem, 11, 2016
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3FZO
| Crystal Structure of PYK2-Apo, Proline-rich Tyrosine Kinase | Descriptor: | Protein tyrosine kinase 2 beta | Authors: | Han, S. | Deposit date: | 2009-01-26 | Release date: | 2009-03-31 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structural characterization of proline-rich tyrosine kinase 2 (PYK2) reveals a unique (DFG-out) conformation and enables inhibitor design. J.Biol.Chem., 284, 2009
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3FZR
| Crystal structure of PYK2 complexed with PF-431396 | Descriptor: | N-methyl-N-{2-[({2-[(2-oxo-2,3-dihydro-1H-indol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl}amino)methyl]phenyl}methanesulfonamide, PHOSPHATE ION, Protein tyrosine kinase 2 beta | Authors: | Han, S. | Deposit date: | 2009-01-26 | Release date: | 2009-03-31 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Structural characterization of proline-rich tyrosine kinase 2 (PYK2) reveals a unique (DFG-out) conformation and enables inhibitor design. J.Biol.Chem., 284, 2009
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3FZS
| Crystal Structure of PYK2 complexed with BIRB796 | Descriptor: | 1-(5-TERT-BUTYL-2-P-TOLYL-2H-PYRAZOL-3-YL)-3-[4-(2-MORPHOLIN-4-YL-ETHOXY)-NAPHTHALEN-1-YL]-UREA, Protein tyrosine kinase 2 beta | Authors: | Han, S. | Deposit date: | 2009-01-26 | Release date: | 2009-03-31 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Structural characterization of proline-rich tyrosine kinase 2 (PYK2) reveals a unique (DFG-out) conformation and enables inhibitor design. J.Biol.Chem., 284, 2009
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5ZCU
| Crystal structure of RCAR3:PP2C wild-type with pyrabactin | Descriptor: | 4-bromo-N-(pyridin-2-ylmethyl)naphthalene-1-sulfonamide, ABA receptor RCAR3, MAGNESIUM ION, ... | Authors: | Han, S, Lee, Y, Lee, S. | Deposit date: | 2018-02-20 | Release date: | 2019-03-06 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.413 Å) | Cite: | Structural determinants for pyrabactin recognition in ABA receptors in Oryza sativa. Plant Mol.Biol., 100, 2019
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4PY1
| Crystal structure of Tyk2 in complex with compound 15, 6-((2,5-dimethoxyphenyl)thio)-3-(1-methyl-1H-pyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine | Descriptor: | 6-[(2,5-dimethoxyphenyl)sulfanyl]-3-(1-methyl-1H-pyrazol-4-yl)[1,2,4]triazolo[4,3-b]pyridazine, Non-receptor tyrosine-protein kinase TYK2 | Authors: | Han, S, Knafels, J.D. | Deposit date: | 2014-03-25 | Release date: | 2014-09-03 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.16 Å) | Cite: | Kinase domain inhibition of leucine rich repeat kinase 2 (LRRK2) using a [1,2,4]triazolo[4,3-b]pyridazine scaffold. Bioorg.Med.Chem.Lett., 24, 2014
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4PJZ
| CRYSTAL STRUCTURE OF T4 LYSOZYME-GSS-PEPTIDE IN COMPLEX WITH TEICOPLANIN-A2-2 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-amino-2-deoxy-beta-D-glucopyranose, 8-METHYLNONANOIC ACID, ... | Authors: | Han, S, Le, B.V, Hajare, H, Baxter, R.H.G, Miller, S.J. | Deposit date: | 2014-05-13 | Release date: | 2014-09-10 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.87 Å) | Cite: | X-ray Crystal Structure of Teicoplanin A2-2 Bound to a Catalytic Peptide Sequence via the Carrier Protein Strategy. J.Org.Chem., 79, 2014
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4PK0
| CRYSTAL STRUCTURE OF T4 LYSOZYME-PEPTIDE IN COMPLEX WITH TEICOPLANIN-A2-2 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-amino-2-deoxy-beta-D-glucopyranose, 8-METHYLNONANOIC ACID, ... | Authors: | Han, S, Le, B.V, Hajare, H, Baxter, R.H.G, Miller, S.J. | Deposit date: | 2014-05-13 | Release date: | 2014-09-10 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | X-ray Crystal Structure of Teicoplanin A2-2 Bound to a Catalytic Peptide Sequence via the Carrier Protein Strategy. J.Org.Chem., 79, 2014
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7WBN
| PDB structure of RevCC | Descriptor: | RevCC | Authors: | Han, S, Kim, D, Kaur, M, Lim, Y.B, Barnwal, R.P. | Deposit date: | 2021-12-17 | Release date: | 2022-10-26 | Last modified: | 2024-05-15 | Method: | SOLUTION NMR | Cite: | Pseudo-Isolated alpha-Helix Platform for the Recognition of Deep and Narrow Targets. J.Am.Chem.Soc., 144, 2022
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4OON
| Crystal structure of PBP1a in complex with compound 17 ((4Z,8S,11E,14S)-5-(2-amino-1,3-thiazol-4-yl)-14-(5,6-dihydroxy-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-8-formyl-2-methyl-6-oxo-3,10-dioxa-4,7,11-triazatetradeca-4,11-diene-2,12,14-tricarboxylic acid) | Descriptor: | (4Z,8S,11E,14S)-5-(2-amino-1,3-thiazol-4-yl)-14-(5,6-dihydroxy-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-8-formyl-2-methyl-6-oxo-3,10-dioxa-4,7,11-triazatetradeca-4,11-diene-2,12,14-tricarboxylic acid, Penicillin-binding protein 1A | Authors: | Han, S, Caspers, N, Knafels, J.D. | Deposit date: | 2014-02-03 | Release date: | 2014-05-07 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Siderophore receptor-mediated uptake of lactivicin analogues in gram-negative bacteria. J.Med.Chem., 57, 2014
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4OOL
| Crystal structure of PBP3 in complex with compound 14 ((2E)-2-({[(2S)-2-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(1,5-dihydroxy-4-oxo-1,4-dihydropyridin-2-yl)methoxy]imino}acetyl]amino}-3-oxopropyl]oxy}imino)pentanedioic acid) | Descriptor: | (2E)-2-({[(2S)-2-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(1,5-dihydroxy-4-oxo-1,4-dihydropyridin-2-yl)methoxy]imino}acetyl]amino}-3-oxopropyl]oxy}imino)pentanedioic acid, Cell division protein FtsI [Peptidoglycan synthetase] | Authors: | Han, S, Caspers, N, Knafels, J.D. | Deposit date: | 2014-02-03 | Release date: | 2014-05-07 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Siderophore receptor-mediated uptake of lactivicin analogues in gram-negative bacteria. J.Med.Chem., 57, 2014
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4OOM
| Crystal structure of PBP3 in complex with BAL30072 ((2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(1,5-dihydroxy-4-oxo-1,4-dihydropyridin-2-yl)methoxy]imino}-N-{(2S)-1-hydroxy-3-methyl-3-[(sulfooxy)amino]butan-2-yl}ethanamide) | Descriptor: | (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(1,5-dihydroxy-4-oxo-1,4-dihydropyridin-2-yl)methoxy]imino}-N-{(2S)-1-hydroxy-3-methyl-3-[(sulfooxy)amino]butan-2-yl}ethanamide, Cell division protein FtsI [Peptidoglycan synthetase] | Authors: | Han, S, Caspers, N, Knafels, J.D. | Deposit date: | 2014-02-03 | Release date: | 2014-05-07 | Last modified: | 2014-05-21 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Siderophore receptor-mediated uptake of lactivicin analogues in gram-negative bacteria. J.Med.Chem., 57, 2014
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3UE1
| Crystal strucuture of Acinetobacter baumanni PBP1A in complex with MC-1 | Descriptor: | (4S,7Z)-7-(2-amino-1,3-thiazol-4-yl)-1-[({4-[(2R)-2,3-dihydroxypropyl]-3-(4,5-dihydroxypyridin-2-yl)-5-oxo-4,5-dihydro- 1H-1,2,4-triazol-1-yl}sulfonyl)amino]-4-formyl-10,10-dimethyl-1,6-dioxo-9-oxa-2,5,8-triazaundec-7-en-11-oate, Penicillin-binding protein 1a | Authors: | Han, S. | Deposit date: | 2011-10-28 | Release date: | 2011-12-14 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.73 Å) | Cite: | Distinctive attributes of beta-lactam target proteins in Acinetobacter baumannii relevant to development of new antibiotics J.Am.Chem.Soc., 133, 2011
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3UE3
| Crystal structure of Acinetobacter baumanni PBP3 | Descriptor: | Septum formation, penicillin binding protein 3, peptidoglycan synthetase | Authors: | Han, S. | Deposit date: | 2011-10-28 | Release date: | 2011-12-14 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Distinctive attributes of beta-lactam target proteins in Acinetobacter baumannii relevant to development of new antibiotics J.Am.Chem.Soc., 133, 2011
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7UJ3
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3T9T
| Crystal structure of BTK mutant (F435T,K596R) complexed with Imidazo[1,5-a]quinoxaline | Descriptor: | (2Z)-4-(dimethylamino)-N-{7-fluoro-4-[(2-methylphenyl)amino]imidazo[1,5-a]quinoxalin-8-yl}-N-methylbut-2-enamide, GLYCEROL, Tyrosine-protein kinase ITK/TSK | Authors: | Han, S, Caspers, N. | Deposit date: | 2011-08-03 | Release date: | 2011-10-12 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Imidazo[1,5-a]quinoxalines as irreversible BTK inhibitors for the treatment of rheumatoid arthritis. Bioorg.Med.Chem.Lett., 21, 2011
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