5R7W
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4HN6
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![BU of 4hn6 by Molmil](/molmil-images/mine/4hn6) | GR DNA Binding Domain R460D/D462R - TSLP nGRE Complex | Descriptor: | DNA (5'-D(*AP*GP*CP*TP*CP*TP*CP*CP*CP*GP*GP*AP*GP*GP*CP*G)-3'), DNA (5'-D(*CP*GP*CP*CP*TP*CP*CP*GP*GP*GP*AP*GP*AP*GP*CP*T)-3'), Glucocorticoid receptor, ... | Authors: | Hudson, W.H, Youn, C.E, Ortlund, E.A. | Deposit date: | 2012-10-18 | Release date: | 2012-12-12 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.549 Å) | Cite: | The structural basis of direct glucocorticoid-mediated transrepression. Nat.Struct.Mol.Biol., 20, 2013
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7YMK
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![BU of 7ymk by Molmil](/molmil-images/mine/7ymk) | Estrogen Receptor Alpha Ligand Binding Domain C381S C417S Y537S Mutant in Complex with an Covalent Selective Estrogen Receptor Degrader 29c and GRIP Peptide | Descriptor: | DI(HYDROXYETHYL)ETHER, Estrogen receptor, Grip peptide, ... | Authors: | Min, J, Hu, H.B, Yang, Y, Dong, C.E, Zhou, H.B, Chen, C.-C, Guo, R.-T. | Deposit date: | 2022-07-28 | Release date: | 2023-05-31 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Discovery of novel covalent selective estrogen receptor degraders against endocrine-resistant breast cancer. Acta Pharm Sin B, 13, 2023
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4HN5
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![BU of 4hn5 by Molmil](/molmil-images/mine/4hn5) | GR DNA Binding Domain - TSLP nGRE Complex | Descriptor: | DNA (5'-D(*AP*GP*CP*TP*CP*TP*CP*CP*CP*GP*GP*AP*GP*GP*CP*G)-3'), DNA (5'-D(*CP*GP*CP*CP*TP*CP*CP*GP*GP*GP*AP*GP*AP*GP*CP*T)-3'), Glucocorticoid receptor, ... | Authors: | Hudson, W.H, Youn, C.E, Ortlund, E.A. | Deposit date: | 2012-10-18 | Release date: | 2012-12-12 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.902 Å) | Cite: | The structural basis of direct glucocorticoid-mediated transrepression. Nat.Struct.Mol.Biol., 20, 2013
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5UCO
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5UC5
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![BU of 5uc5 by Molmil](/molmil-images/mine/5uc5) | Chalcone synthase from Malus domestica | Descriptor: | CHS2 chalcone synthase | Authors: | Stewart Jr, C.E, Noel, J.P. | Deposit date: | 2016-12-21 | Release date: | 2017-12-13 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.102 Å) | Cite: | Molecular architectures of benzoic acid-specific type III polyketide synthases. Acta Crystallogr D Struct Biol, 73, 2017
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5TCE
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2DPG
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![BU of 2dpg by Molmil](/molmil-images/mine/2dpg) | COMPLEX OF INACTIVE MUTANT (H240->N) OF GLUCOSE 6-PHOSPHATE DEHYDROGENASE FROM LEUCONOSTOC MESENTEROIDES WITH NADP+ | Descriptor: | GLUCOSE 6-PHOSPHATE DEHYDROGENASE, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Adams, M.J, Naylor, C.E, Paludin, S, Gover, S. | Deposit date: | 1998-04-17 | Release date: | 1998-07-15 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | On the mechanism of the reaction catalyzed by glucose 6-phosphate dehydrogenase. Biochemistry, 37, 1998
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6Y7Y
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![BU of 6y7y by Molmil](/molmil-images/mine/6y7y) | Fragments KCL_771 and KCL_802 in complex with MAP kinase p38-alpha | Descriptor: | (2-azanyl-2-adamantyl)methanol, 4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-PYRIMIDINYL)-IMIDAZOLE, 6-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]pyridine-3-sulfonamide, ... | Authors: | De Nicola, G.F, Nichols, C.E. | Deposit date: | 2020-03-02 | Release date: | 2020-03-11 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.51 Å) | Cite: | 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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6Y81
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![BU of 6y81 by Molmil](/molmil-images/mine/6y81) | Fragment KCL_1088 in complex with MAP kinase p38-alpha | Descriptor: | (3~{R})-~{N}-[(2-azanyl-2-adamantyl)methyl]-3-[[6-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]pyridin-3-yl]sulfonylamino]-3-phenyl-propanamide, 1,2-ETHANEDIOL, 4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-PYRIMIDINYL)-IMIDAZOLE, ... | Authors: | De Nicola, G.F, Nichols, C.E. | Deposit date: | 2020-03-03 | Release date: | 2020-03-11 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.54 Å) | Cite: | 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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6Y80
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![BU of 6y80 by Molmil](/molmil-images/mine/6y80) | Fragment KCL_916 in complex with MAP kinase p38-alpha | Descriptor: | 1-(2-adamantylmethyl)-3-ethyl-guanidine, 4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-PYRIMIDINYL)-IMIDAZOLE, CALCIUM ION, ... | Authors: | De Nicola, G.F, Nichols, C.E. | Deposit date: | 2020-03-02 | Release date: | 2020-03-11 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.24 Å) | Cite: | 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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6YO1
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![BU of 6yo1 by Molmil](/molmil-images/mine/6yo1) | Crystal structure of ribonuclease A solved by vanadium SAD phasing | Descriptor: | Ribonuclease pancreatic, URIDINE-2',3'-VANADATE | Authors: | El Omari, K, Mohamad, N, Bountra, K, Duman, R, Romano, M, Schlegel, K, Kwong, H, Mykhaylyk, V, Olesen, C.E, Moller, J.V, Bublitz, M, Beis, K, Wagner, A. | Deposit date: | 2020-04-14 | Release date: | 2020-11-04 | Last modified: | 2020-12-02 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Experimental phasing with vanadium and application to nucleotide-binding membrane proteins. Iucrj, 7, 2020
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6YCW
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![BU of 6ycw by Molmil](/molmil-images/mine/6ycw) | Fragment KCL_K767 in complex with MAP kinase p38-alpha | Descriptor: | 4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-PYRIMIDINYL)-IMIDAZOLE, CALCIUM ION, Mitogen-activated protein kinase 14, ... | Authors: | De Nicola, G.F, Nichols, C.E. | Deposit date: | 2020-03-19 | Release date: | 2020-04-08 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.34 Å) | Cite: | 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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6Y7X
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![BU of 6y7x by Molmil](/molmil-images/mine/6y7x) | Fragment KCL_771 in complex with MAP kinase p38-alpha | Descriptor: | (2-azanyl-2-adamantyl)methanol, 4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-PYRIMIDINYL)-IMIDAZOLE, CALCIUM ION, ... | Authors: | De Nicola, G.F, Nichols, C.E. | Deposit date: | 2020-03-02 | Release date: | 2020-03-11 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | 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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6Y7W
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![BU of 6y7w by Molmil](/molmil-images/mine/6y7w) | Fragment KCL_1337 in complex with MAP kinase p38-alpha | Descriptor: | (2~{R})-~{N}-[(2-azanyl-2-adamantyl)methyl]-4-[6-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]pyridin-3-yl]sulfonyl-2-methyl-morpholine-2-carboxamide, 4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-PYRIMIDINYL)-IMIDAZOLE, CALCIUM ION, ... | Authors: | De Nicola, G.F, Nichols, C.E. | Deposit date: | 2020-03-02 | Release date: | 2020-03-11 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.39 Å) | Cite: | 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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6YCU
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![BU of 6ycu by Molmil](/molmil-images/mine/6ycu) | Fragment KCL_K777 in complex with MAP kinase p38-alpha | Descriptor: | 4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-PYRIMIDINYL)-IMIDAZOLE, 4-[2,5-bis(oxidanylidene)pyrrol-1-yl]-~{N}-propyl-benzenesulfonamide, CALCIUM ION, ... | Authors: | De Nicola, G.F, Nichols, C.E. | Deposit date: | 2020-03-19 | Release date: | 2020-04-08 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | 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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6YSO
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![BU of 6yso by Molmil](/molmil-images/mine/6yso) | Crystal structure of the (SR) Ca2+-ATPase solved by vanadium SAD phasing | Descriptor: | CHLORIDE ION, MAGNESIUM ION, OCTANOIC ACID [3S-[3ALPHA, ... | Authors: | El Omari, K, Mohamad, N, Bountra, K, Duman, R, Romano, M, Schlegel, K, Kwong, H, Mykhaylyk, V, Olesen, C.E, Moller, J.V, Bublitz, M, Beis, K, Wagner, A. | Deposit date: | 2020-04-22 | Release date: | 2020-11-04 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (3.13 Å) | Cite: | Experimental phasing with vanadium and application to nucleotide-binding membrane proteins. Iucrj, 7, 2020
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7JG3
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![BU of 7jg3 by Molmil](/molmil-images/mine/7jg3) | Human GAR transformylase in complex with GAR substrate and AGF103 inhibitor | Descriptor: | GLYCINAMIDE RIBONUCLEOTIDE, N-{5-[4-(2-amino-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-6-yl)butyl]furan-2-carbonyl}-L-glutamic acid, SODIUM ION, ... | Authors: | Wong-Roushar, J, Dann III, C.E. | Deposit date: | 2020-07-18 | Release date: | 2021-03-31 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.091 Å) | Cite: | Discovery of 6-substituted thieno[2,3-d]pyrimidine analogs as dual inhibitors of glycinamide ribonucleotide formyltransferase and 5-aminoimidazole-4-carboxamide ribonucleotide formyltransferase in de novo purine nucleotide biosynthesis in folate receptor expressing human tumors Bioorg.Med.Chem., 37, 2021
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7JG0
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![BU of 7jg0 by Molmil](/molmil-images/mine/7jg0) | Human GAR transformylase in complex with GAR substrate and AGF102 inhibitor | Descriptor: | GLYCINAMIDE RIBONUCLEOTIDE, N-{5-[4-(2-amino-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-6-yl)butyl]thiophene-2-carbonyl}-L-glutamic acid, Trifunctional purine biosynthetic protein adenosine-3 | Authors: | Wong-Roushar, J, Dann III, C.E. | Deposit date: | 2020-07-18 | Release date: | 2021-03-31 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.984 Å) | Cite: | Discovery of 6-substituted thieno[2,3-d]pyrimidine analogs as dual inhibitors of glycinamide ribonucleotide formyltransferase and 5-aminoimidazole-4-carboxamide ribonucleotide formyltransferase in de novo purine nucleotide biosynthesis in folate receptor expressing human tumors Bioorg.Med.Chem., 37, 2021
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6SO2
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![BU of 6so2 by Molmil](/molmil-images/mine/6so2) | Fragment N13460a in complex with MAP kinase p38-alpha | Descriptor: | CHLORIDE ION, MAGNESIUM ION, Mitogen-activated protein kinase 14, ... | Authors: | Nichols, C.E, De Nicola, G.F. | Deposit date: | 2019-08-28 | Release date: | 2019-10-02 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | 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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6SPL
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![BU of 6spl by Molmil](/molmil-images/mine/6spl) | Fragment KCL615 in complex with MAP kinase p38-alpha | Descriptor: | (5~{S},7~{R})-3-azanyladamantan-1-ol, 4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-PYRIMIDINYL)-IMIDAZOLE, CALCIUM ION, ... | Authors: | Nichols, C.E, De Nicola, G.F. | Deposit date: | 2019-09-01 | Release date: | 2019-10-02 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.38 Å) | Cite: | 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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6SO1
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![BU of 6so1 by Molmil](/molmil-images/mine/6so1) | Fragment N13569a in complex with MAP kinase p38-alpha | Descriptor: | 1-(1,3-benzodioxol-5-yl)-~{N}-[[(2~{R})-oxolan-2-yl]methyl]methanamine, CHLORIDE ION, MAGNESIUM ION, ... | Authors: | Nichols, C.E, De Nicola, G.F. | Deposit date: | 2019-08-28 | Release date: | 2019-10-02 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.66 Å) | Cite: | 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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6SOI
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![BU of 6soi by Molmil](/molmil-images/mine/6soi) | Fragment N13788a in complex with MAP kinase p38-alpha | Descriptor: | CHLORIDE ION, DIMETHYL SULFOXIDE, MAGNESIUM ION, ... | Authors: | Nichols, C.E, De Nicola, G.F. | Deposit date: | 2019-08-29 | Release date: | 2019-10-02 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | 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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6SOT
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![BU of 6sot by Molmil](/molmil-images/mine/6sot) | Fragment N11290a in complex with MAP kinase p38-alpha | Descriptor: | 1,2-ETHANEDIOL, 1-(4-methylphenyl)pyrrolidine-2,5-dione, CHLORIDE ION, ... | Authors: | Nichols, C.E, De Nicola, G.F. | Deposit date: | 2019-08-29 | Release date: | 2019-10-02 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.54 Å) | Cite: | 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
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![BU of 6so4 by Molmil](/molmil-images/mine/6so4) | Fragment RZ132 in complex with MAP kinase p38-alpha | Descriptor: | (2~{S})-2-methyl-4-(oxetan-3-yl)-~{N}-(phenylmethyl)piperazine-2-carboxamide, CHLORIDE ION, MAGNESIUM ION, ... | Authors: | Nichols, C.E, De Nicola, G.F. | Deposit date: | 2019-08-29 | Release date: | 2019-09-11 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.51 Å) | Cite: | 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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