5R8N
| PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z57292400 in complex with INTERLEUKIN-1 BETA | 分子名称: | 3-ethoxy-~{N}-(2-methyl-1,2,3,4-tetrazol-5-yl)benzamide, Interleukin-1 beta, SULFATE ION | 著者 | De Nicola, G.F, Nichols, C.E. | 登録日 | 2020-03-03 | 公開日 | 2020-04-22 | 最終更新日 | 2024-03-06 | 実験手法 | X-RAY DIFFRACTION (1.48 Å) | 主引用文献 | Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem., 63, 2020
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5R86
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5R8H
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5R8K
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5R85
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5R8G
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5R8E
| PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z57475877 in complex with INTERLEUKIN-1 BETA | 分子名称: | Interleukin-1 beta, SULFATE ION, ~{N}-(2-ethyl-1,2,3,4-tetrazol-5-yl)butanamide | 著者 | De Nicola, G.F, Nichols, C.E. | 登録日 | 2020-03-03 | 公開日 | 2020-04-22 | 最終更新日 | 2024-03-06 | 実験手法 | X-RAY DIFFRACTION (1.35 Å) | 主引用文献 | Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem., 63, 2020
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5R8Q
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5R8C
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6BYO
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6SOU
| Fragment N13565a in complex with MAP kinase p38-alpha | 分子名称: | 2-(4-methylphenoxy)-1-(4-methylpiperazin-4-ium-1-yl)ethanone, CHLORIDE ION, Mitogen-activated protein kinase 14, ... | 著者 | Nichols, C.E, De Nicola, G.F. | 登録日 | 2019-08-29 | 公開日 | 2019-10-02 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | 主引用文献 | Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem., 63, 2020
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6SO4
| Fragment RZ132 in complex with MAP kinase p38-alpha | 分子名称: | (2~{S})-2-methyl-4-(oxetan-3-yl)-~{N}-(phenylmethyl)piperazine-2-carboxamide, CHLORIDE ION, MAGNESIUM ION, ... | 著者 | Nichols, C.E, De Nicola, G.F. | 登録日 | 2019-08-29 | 公開日 | 2019-09-11 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.51 Å) | 主引用文献 | Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem., 63, 2020
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6SP9
| Fragment KCL802 in complex with MAP kinase p38-alpha | 分子名称: | 4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-PYRIMIDINYL)-IMIDAZOLE, 6-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]pyridine-3-sulfonamide, CALCIUM ION, ... | 著者 | Nichols, C.E, De Nicola, G.F. | 登録日 | 2019-08-31 | 公開日 | 2019-10-02 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.22 Å) | 主引用文献 | Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem., 63, 2020
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6SOV
| Fragments KCL_615 and KCL_802 in complex with MAP kinase p38-alpha | 分子名称: | (5~{S},7~{R})-3-azanyladamantan-1-ol, 4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-PYRIMIDINYL)-IMIDAZOLE, 6-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]pyridine-3-sulfonamide, ... | 著者 | Nichols, C.E, De Nicola, G.F. | 登録日 | 2019-08-30 | 公開日 | 2019-10-02 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.31 Å) | 主引用文献 | Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem., 63, 2020
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5R8F
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5R87
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5R8L
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5R8D
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5R8I
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5R8B
| PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z2027049478 in complex with INTERLEUKIN-1 BETA | 分子名称: | 5-(1,3-thiazol-2-yl)-1H-1,2,4-triazole, Interleukin-1 beta, SULFATE ION | 著者 | De Nicola, G.F, Nichols, C.E. | 登録日 | 2020-03-03 | 公開日 | 2020-04-22 | 最終更新日 | 2024-03-06 | 実験手法 | X-RAY DIFFRACTION (1.49 Å) | 主引用文献 | Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem., 63, 2020
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3URP
| Re-refinement of PDB entry 5RNT - ribonuclease T1 with guanosine-3',5'-diphosphate and phosphate ion bound | 分子名称: | GUANOSINE-3',5'-DIPHOSPHATE, Guanyl-specific ribonuclease T1, PHOSPHATE ION, ... | 著者 | Smart, O.S, Womack, T.O, Flensburg, C, Keller, P, Sharff, A, Paciorek, W, Vonrhein, C, Bricogne, G. | 登録日 | 2011-11-22 | 公開日 | 2012-03-28 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (3.19 Å) | 主引用文献 | Exploiting structure similarity in refinement: automated NCS and target-structure restraints in BUSTER. Acta Crystallogr.,Sect.D, 68, 2012
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3V56
| Re-refinement of PDB entry 1OSG - Complex between BAFF and a BR3 derived peptide presented in a beta-hairpin scaffold - reveals an additonal copy of the peptide. | 分子名称: | BR3 derived peptive, SULFATE ION, Tumor necrosis factor ligand superfamily member 13B | 著者 | Smart, O.S, Womack, T.O, Flensburg, C, Keller, P, Sharff, A, Paciorek, W, Vonrhein, C, Bricogne, G. | 登録日 | 2011-12-16 | 公開日 | 2012-03-28 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (3 Å) | 主引用文献 | Exploiting structure similarity in refinement: automated NCS and target-structure restraints in BUSTER. Acta Crystallogr.,Sect.D, 68, 2012
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3SYU
| Re-refined coordinates for pdb entry 1det - ribonuclease T1 carboxymethylated at GLU 58 in complex with 2'GMP | 分子名称: | GUANOSINE-2'-MONOPHOSPHATE, Guanyl-specific ribonuclease T1, SODIUM ION, ... | 著者 | Smart, O.S, Womack, T.O, Bricogne, G. | 登録日 | 2011-07-18 | 公開日 | 2012-03-28 | 最終更新日 | 2023-11-15 | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | 主引用文献 | Exploiting structure similarity in refinement: automated NCS and target-structure restraints in BUSTER. Acta Crystallogr.,Sect.D, 68, 2012
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6E0H
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7WBN
| PDB structure of RevCC | 分子名称: | RevCC | 著者 | Han, S, Kim, D, Kaur, M, Lim, Y.B, Barnwal, R.P. | 登録日 | 2021-12-17 | 公開日 | 2022-10-26 | 最終更新日 | 2024-05-15 | 実験手法 | SOLUTION NMR | 主引用文献 | Pseudo-Isolated alpha-Helix Platform for the Recognition of Deep and Narrow Targets. J.Am.Chem.Soc., 144, 2022
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