4YJU
| THE KINASE DOMAIN OF HUMAN SPLEEN TYROSINE (SYK) IN COMPLEX WITH GTC000249 | Descriptor: | N~2~-(1,1-dioxido-2,3-dihydro-1,2-benzothiazol-6-yl)-5-fluoro-N~4~-(1H-indazol-4-yl)-N~4~-methylpyrimidine-2,4-diamine, Tyrosine-protein kinase SYK | Authors: | Somers, D.O, Neu, M, Stuckey, J. | Deposit date: | 2015-03-03 | Release date: | 2015-09-30 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.67 Å) | Cite: | Discovery of GSK143, a highly potent, selective and orally efficacious spleen tyrosine kinase inhibitor. Bioorg. Med. Chem. Lett., 21, 2011
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4YJO
| THE KINASE DOMAIN OF HUMAN SPLEEN TYROSINE (SYK) IN COMPLEX WITH GTC000222 | Descriptor: | 5-chloro-N~2~-(1,1-dioxido-2,3-dihydro-1,2-benzothiazol-6-yl)-N~4~-ethyl-N~4~-(1H-indazol-4-yl)pyrimidine-2,4-diamine, GLYCEROL, Tyrosine-protein kinase SYK | Authors: | Somers, D.O, Neu, M. | Deposit date: | 2015-03-03 | Release date: | 2015-09-30 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Discovery of GSK143, a highly potent, selective and orally efficacious spleen tyrosine kinase inhibitor. Bioorg. Med. Chem. Lett., 21, 2011
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4YJS
| THE KINASE DOMAIN OF HUMAN SPLEEN TYROSINE (SYK) IN COMPLEX WITH GTC000226 | Descriptor: | 3-[{2-[(1,1-dioxido-2,3-dihydro-1,2-benzothiazol-6-yl)amino]pyrimidin-4-yl}(1H-indazol-4-yl)amino]propan-1-ol, Tyrosine-protein kinase SYK | Authors: | Somers, D.O. | Deposit date: | 2015-03-03 | Release date: | 2015-09-30 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.22 Å) | Cite: | Discovery of GSK143, a highly potent, selective and orally efficacious spleen tyrosine kinase inhibitor. Bioorg. Med. Chem. Lett., 21, 2011
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4YJR
| SYK kinase domain in complex with inhibitor GTC000225 | Descriptor: | 3-(1H-indazol-4-yl{2-[(1-methyl-1H-indazol-5-yl)amino]pyrimidin-4-yl}amino)propan-1-ol, Tyrosine-protein kinase SYK | Authors: | Somers, D.O, Neu, M, Stuckey, J. | Deposit date: | 2015-03-03 | Release date: | 2015-09-30 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.32 Å) | Cite: | Discovery of GSK143, a highly potent, selective and orally efficacious spleen tyrosine kinase inhibitor. Bioorg. Med. Chem. Lett., 21, 2011
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4YJV
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4Y76
| Factor Xa complex with GTC000401 | Descriptor: | CALCIUM ION, Coagulation factor X, N~2~-[(6-chloronaphthalen-2-yl)sulfonyl]-N~2~-{(3S)-1-[(2S)-1-(4-methyl-1,4-diazepan-1-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl}glycinamide | Authors: | Convery, M.A, Young, R.J, Senger, S, Hamblin, J.N, Chan, C, Toomey, J.R, Watson, N.S. | Deposit date: | 2015-02-13 | Release date: | 2015-09-30 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Factor Xa inhibitors: S1 binding interactions of a series of N-{(3S)-1-[(1S)-1-methyl-2-morpholin-4-yl-2-oxoethyl]-2-oxopyrrolidin-3-yl}sulfonamides. J. Med. Chem., 50, 2007
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4Y79
| Factor Xa complex with GTC000406 | Descriptor: | (E)-2-(4-chlorophenyl)-N-{(3S)-1-[(2S)-1-(morpholin-4-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl}ethenesulfonamide, CALCIUM ION, Coagulation factor X, ... | Authors: | Convery, M.A, Young, R.J, Senger, S, Hamblin, J.N, Chan, C, Toomey, J.R, Watson, N.S. | Deposit date: | 2015-02-13 | Release date: | 2015-09-30 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Factor Xa inhibitors: S1 binding interactions of a series of N-{(3S)-1-[(1S)-1-methyl-2-morpholin-4-yl-2-oxoethyl]-2-oxopyrrolidin-3-yl}sulfonamides. J. Med. Chem., 50, 2007
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4Y7B
| Factor Xa complex with GTC000441 | Descriptor: | 6-chloro-N-{(3S)-1-[(2S)-1-{(1R,5S)-7-[2-(methylamino)ethyl]-3,7-diazabicyclo[3.3.1]non-3-yl}-1-oxopropan-2-yl]-2-oxopy rrolidin-3-yl}naphthalene-2-sulfonamide, CALCIUM ION, Coagulation factor X | Authors: | Convery, M.A, Young, R.J, Senger, S, Hamblin, J.N, Chan, C, Toomey, J.R, Watson, N.S. | Deposit date: | 2015-02-13 | Release date: | 2015-09-30 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Factor Xa complex with GTC000441 to be published
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4Y71
| Factor Xa complex with GTC000398 | Descriptor: | 6-chloro-N-{(3S)-1-[(2S)-1-(4-methyl-5-oxo-1,4-diazepan-1-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl}naphthalene-2-sulf onamide, CALCIUM ION, Coagulation factor X | Authors: | Convery, M.A, Young, R.J, Senger, S, Hamblin, J.N, Chan, C, Toomey, J.R, Watson, N.S. | Deposit date: | 2015-02-13 | Release date: | 2015-09-30 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Factor Xa complex with GTC000398 To be Published
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4Y7A
| Factor Xa complex with GTC000422 | Descriptor: | CALCIUM ION, Coagulation factor X, MAGNESIUM ION, ... | Authors: | Convery, M.A, Young, R.J, Senger, S, Hamblin, J.N, Chan, C, Toomey, J.R, Watson, N.S. | Deposit date: | 2015-02-13 | Release date: | 2015-09-30 | Last modified: | 2024-10-09 | Method: | X-RAY DIFFRACTION (1.99 Å) | Cite: | Factor Xa complex with GTC000422 to be published
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7O18
| N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH I-BET282 | Descriptor: | (R)-4-(8-methoxy-1-(1-methoxypropan-2-yl)-2-(tetrahydro-2H-pyran-4-yl)-1H-imidazo[4,5-c]quinolin-7-yl)-3,5-dimethylisoxazole, 1,2-ETHANEDIOL, Bromodomain-containing protein 4 | Authors: | Chung, C. | Deposit date: | 2021-03-28 | Release date: | 2021-10-13 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Discovery of a Novel Bromodomain and Extra Terminal Domain (BET) Protein Inhibitor, I-BET282E, Suitable for Clinical Progression. J.Med.Chem., 64, 2021
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8OJY
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7QDL
| N-TERMINAL BROMODOMAIN OF HUMAN BRD4 with I-BET567 | Descriptor: | (2S,4R)-1-acetyl-4-((5-chloropyrimidin-2-yl)amino)-2-methyl-1,2,3,4-tetrahydroquinoline-6-carboxamide, 1,2-ETHANEDIOL, Bromodomain-containing protein 4 | Authors: | Chung, C. | Deposit date: | 2021-11-27 | Release date: | 2022-12-14 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.67 Å) | Cite: | Design, Synthesis, and Characterization of I-BET567, a Pan-Bromodomain and Extra Terminal (BET) Bromodomain Oral Candidate. J.Med.Chem., 65, 2022
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8OJQ
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8OJZ
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8CJ8
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8CJ5
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2VKR
| 3Fe-4S, 4Fe-4S plus Zn Acidianus ambivalens ferredoxin | Descriptor: | FE3-S4 CLUSTER, IRON/SULFUR CLUSTER, ZINC ION, ... | Authors: | Frazao, C, Aragao, D, Coelho, R, Leal, S.S, Gomes, C.M, Teixeira, M, Carrondo, M.A. | Deposit date: | 2007-12-23 | Release date: | 2008-03-04 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | Crystallographic analysis of the intact metal centres [3Fe-4S](1+/0) and [4Fe-4S](2+/1+) in a Zn(2+) -containing ferredoxin. FEBS Lett., 582, 2008
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8OJ9
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8OJE
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8OJF
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6TPY
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6TPX
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6TQ2
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6TPZ
| N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH 5-(1-(1,3-dimethoxypropan-2-yl)-5-morpholino-1H-benzo[d]imidazol-2-yl)-1,3-dimethylpyridin-2(1H)-one | Descriptor: | 1,2-ETHANEDIOL, 5-[1-(1,3-dimethoxypropan-2-yl)-5-morpholin-4-yl-benzimidazol-2-yl]-1,3-dimethyl-pyridin-2-one, Bromodomain-containing protein 4 | Authors: | Chung, C. | Deposit date: | 2019-12-15 | Release date: | 2020-01-15 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.299 Å) | Cite: | Discovery of a Bromodomain and Extraterminal Inhibitor with a Low Predicted Human Dose through Synergistic Use of Encoded Library Technology and Fragment Screening. J.Med.Chem., 63, 2020
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