3OAA
 
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5N65
 | | Crystal Structure of p38alpha in Complex with Lipid Pocket Ligand 9h | | Descriptor: | 2-phenyl-~{N}4-(2-thiophen-2-ylethyl)quinazoline-4,7-diamine, Mitogen-activated protein kinase 14 | | Authors: | Buehrmann, M, Mueller, M.P, Wiedemann, B, Rauh, D. | | Deposit date: | 2017-02-14 | | Release date: | 2017-09-20 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure-based design, synthesis and crystallization of 2-arylquinazolines as lipid pocket ligands of p38 alpha MAPK.
PLoS ONE, 12, 2017
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5N64
 | | Crystal Structure of p38alpha in Complex with Lipid Pocket Ligand 9g | | Descriptor: | 2-phenyl-~{N}4-(thiophen-2-ylmethyl)quinazoline-4,7-diamine, Mitogen-activated protein kinase 14 | | Authors: | Buehrmann, M, Mueller, M.P, Wiedemann, B, Rauh, D. | | Deposit date: | 2017-02-14 | | Release date: | 2017-09-20 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structure-based design, synthesis and crystallization of 2-arylquinazolines as lipid pocket ligands of p38 alpha MAPK.
PLoS ONE, 12, 2017
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6T2T
 | | Crystal structure of Drosophila melanogaster glutathione S-transferase epsilon 14 in complex with glutathione and 2-methyl-2,4-pentanediol | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, GLUTATHIONE, Glutathione S-transferase E14 | | Authors: | Skerlova, J, Lindstrom, H, Sjodin, B, Gonis, E, Neiers, F, Mannervik, B, Stenmark, P. | | Deposit date: | 2019-10-09 | | Release date: | 2020-01-29 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Structure and steroid isomerase activity of Drosophila glutathione transferase E14 essential for ecdysteroid biosynthesis.
Febs Lett., 594, 2020
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5NAH
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5MZ3
 | | P38 ALPHA MUTANT C162S IN COMPLEX WITH CMPD2 [N-(4-Methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)-3-(trifluoromethyl)benzamide] | | Descriptor: | Mitogen-activated protein kinase 14, ~{N}-[3-(2-acetamidoimidazo[1,2-a]pyridin-6-yl)-4-methyl-phenyl]-3-(trifluoromethyl)benzamide | | Authors: | Cowan-Jacob, S.W, Scheufler, C. | | Deposit date: | 2017-01-30 | | Release date: | 2017-11-15 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Imidazo[1,2-a]pyridin-6-yl-benzamide analogs as potent RAF inhibitors.
Bioorg. Med. Chem. Lett., 27, 2017
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5NQE
 | | Human PARP14 (ARTD8), catalytic fragment in complex with an N-aryl piperazine inhibitor | | Descriptor: | 3-[[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxidanylidene-butanoyl]amino]benzamide, Poly [ADP-ribose] polymerase 14 | | Authors: | Karlberg, T, Thorsell, A.G, Schuler, H. | | Deposit date: | 2017-04-20 | | Release date: | 2017-05-24 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.71 Å) | | Cite: | Design and synthesis of potent inhibitors of the mono(ADP-ribosyl)transferase, PARP14.
Bioorg. Med. Chem. Lett., 27, 2017
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6U3E
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3PRU
 | | Crystal Structure of Phycobilisome 32.1 kDa linker polypeptide, phycocyanin-associated, rod 1 (fragment 14-158) from Synechocystis sp. PCC 6803, Northeast Structural Genomics Consortium Target SgR182A | | Descriptor: | CHLORIDE ION, Phycobilisome 32.1 kDa linker polypeptide, phycocyanin-associated, ... | | Authors: | Kuzin, A, Su, M, Patel, P, Xiao, R, Ciccosanti, C, Lee, D, Everett, J.K, Nair, R, Acton, T.B, Rost, B, Montelione, G.T, Tong, L, Hunt, J.F, Northeast Structural Genomics Consortium (NESG) | | Deposit date: | 2010-11-30 | | Release date: | 2010-12-15 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (2.677 Å) | | Cite: | Northeast Structural Genomics Consortium Target SgR182A
To be Published
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3PZ3
 | | Crystal structure of RabGGTase(DELTA LRR; DELTA IG) in Complex with BMS-analogue 14 | | Descriptor: | 4-({(3R)-7-(5-formylfuran-2-yl)-4-[(4-methoxyphenyl)sulfonyl]-1-[(1-methyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl}methyl)phenyl benzylcarbamate, CALCIUM ION, Geranylgeranyl transferase type-2 subunit alpha, ... | | Authors: | Guo, Z, Bon, R.S, Stigter, E.A, Waldmann, H, Alexandrov, K, Blankenfeldt, W, Goody, R.S. | | Deposit date: | 2010-12-14 | | Release date: | 2011-05-11 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure-Guided Development of Selective RabGGTase Inhibitors.
Angew.Chem.Int.Ed.Engl., 50, 2011
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5O8U
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6SFO
 | | MAPK14 with bound inhibitor SR-318 | | Descriptor: | 5-azanyl-~{N}-[[4-(3-cyclohexylpropylcarbamoyl)phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide, GLYCEROL, Mitogen-activated protein kinase 14, ... | | Authors: | Schroeder, M, Edwards, A.M, Arrowsmith, C.H, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2019-08-01 | | Release date: | 2019-09-11 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | MAPK14 with bound inhibitor SR-318
To Be Published
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6TQ6
 | | Crystal structure of the Orexin-1 receptor in complex with Compound 14 | | Descriptor: | (1R)-2-{[(S)-{[(2S)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-1-[(hexadecanoyloxy)methyl]ethyl (9Z)-octadec-9-enoate, 2-(5-methylsulfonylpyridin-3-yl)-1,1-bis(oxidanylidene)-4-[[2,4,6-tris(fluoranyl)phenyl]methyl]pyrido[2,3-e][1,2,4]thiadiazin-3-one, Orexin receptor type 1, ... | | Authors: | Rappas, M, Ali, A, Bennett, K.A, Brown, J.D, Bucknell, S.J, Congreve, M, Cooke, R.M, Cseke, G, de Graaf, C, Dore, A.S, Errey, J.C, Jazayeri, A, Marshall, F.H, Mason, J.S, Mould, R, Patel, J.C, Tehan, B.G, Weir, M, Christopher, J.A. | | Deposit date: | 2019-12-16 | | Release date: | 2020-01-01 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.546 Å) | | Cite: | Comparison of Orexin 1 and Orexin 2 Ligand Binding Modes Using X-ray Crystallography and Computational Analysis.
J.Med.Chem., 63, 2020
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5N67
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6URJ
 | | Barrier-to-autointegration factor soaked in Acetone: 1 of 14 in MSCS set | | Descriptor: | Barrier-to-autointegration factor, ETHANOL | | Authors: | Agarwal, S, Smith, M, De La Rosa, I, Kliment, A.V, Swartz, P, Segura-Totten, M, Mattos, C. | | Deposit date: | 2019-10-23 | | Release date: | 2020-10-07 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.653 Å) | | Cite: | Development of a structure-analysis pipeline using multiple-solvent crystal structures of barrier-to-autointegration factor.
Acta Crystallogr D Struct Biol, 76, 2020
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6USB
 | | Barrier-to-autointegration factor soaked in urea: 1 of 14 in MSCS set | | Descriptor: | Barrier-to-autointegration factor, ETHANOL | | Authors: | Agarwal, S, Smith, M, De La Rosa, I, Kliment, A.V, Swartz, P, Segura-Totten, M, Mattos, C. | | Deposit date: | 2019-10-25 | | Release date: | 2020-10-07 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.68 Å) | | Cite: | Development of a structure-analysis pipeline using multiple-solvent crystal structures of barrier-to-autointegration factor.
Acta Crystallogr D Struct Biol, 76, 2020
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3Q71
 | | Human parp14 (artd8) - macro domain 2 in complex with adenosine-5-diphosphoribose | | Descriptor: | Poly [ADP-ribose] polymerase 14, [(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL [HYDROXY-[[(2R,3S,4R,5S)-3,4,5-TRIHYDROXYOXOLAN-2-YL]METHOXY]PHOSPHORYL] HYDROGEN PHOSPHATE | | Authors: | Karlberg, T, Siponen, M.I, Arrowsmith, C.H, Berglund, H, Bountra, C, Collins, R, Edwards, A.M, Ekblad, T, Flodin, S, Flores, A, Graslund, S, Kotenyova, T, Kouznetsova, E, Moche, M, Nordlund, P, Nyman, T, Persson, C, Sehic, A, Thorsell, A.G, Tresaugues, L, Wahlberg, E, Weigelt, J, Welin, M, Schuler, H, Structural Genomics Consortium (SGC) | | Deposit date: | 2011-01-04 | | Release date: | 2011-01-26 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Recognition of Mono-ADP-Ribosylated ARTD10 Substrates by ARTD8 Macrodomains.
Structure, 21, 2013
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6UW2
 | | Clotrimazole bound complex of Acanthamoeba castellanii CYP51 | | Descriptor: | 1-[(2-CHLOROPHENYL)(DIPHENYL)METHYL]-1H-IMIDAZOLE, GUANIDINE, Obtusifoliol 14alphademethylase, ... | | Authors: | Sharma, V, Podust, L.M. | | Deposit date: | 2019-11-04 | | Release date: | 2020-10-21 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.92 Å) | | Cite: | Domain-Swap Dimerization of Acanthamoeba castellanii CYP51 and a Unique Mechanism of Inactivation by Isavuconazole.
Mol.Pharmacol., 98, 2020
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5ML5
 | | Human p38alpha MAPK in complex with imidazolyl pyridine inhibitor 11b | | Descriptor: | 3-(2,5-dimethoxyphenyl)-~{N}-[4-[4-(4-fluorophenyl)-2-methylsulfanyl-1~{H}-imidazol-5-yl]pyridin-2-yl]propanamide, Mitogen-activated protein kinase 14, octyl beta-D-glucopyranoside | | Authors: | Buehrmann, M, Rauh, D. | | Deposit date: | 2016-12-06 | | Release date: | 2017-04-05 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Optimized 4,5-Diarylimidazoles as Potent/Selective Inhibitors of Protein Kinase CK1 delta and Their Structural Relation to p38 alpha MAPK.
Molecules, 22, 2017
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6URE
 | | Barrier-to-autointegration factor Aqueous: 1 of 14 in MSCS set | | Descriptor: | Barrier-to-autointegration factor, ETHANOL | | Authors: | Agarwal, S, Smith, M, De La Rosa, I, Kliment, A.V, Swartz, P, Segura-Totten, M, Mattos, C. | | Deposit date: | 2019-10-23 | | Release date: | 2020-10-07 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.653 Å) | | Cite: | Development of a structure-analysis pipeline using multiple-solvent crystal structures of barrier-to-autointegration factor.
Acta Crystallogr D Struct Biol, 76, 2020
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6URK
 | | Barrier-to-autointegration factor soaked in Glycerol: 1 of 14 in MSCS set | | Descriptor: | Barrier-to-autointegration factor, ETHANOL | | Authors: | Agarwal, S, Smith, M, De La Rosa, I, Kliment, A.V, Swartz, P, Segura-Totten, M, Mattos, C. | | Deposit date: | 2019-10-23 | | Release date: | 2020-10-07 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Development of a structure-analysis pipeline using multiple-solvent crystal structures of barrier-to-autointegration factor.
Acta Crystallogr D Struct Biol, 76, 2020
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6TCA
 | | Phosphorylated p38 and MAPKAPK2 complex with inhibitor | | Descriptor: | MAP kinase-activated protein kinase 2, Mitogen-activated protein kinase 14, N-[5-(dimethylsulfamoyl)-2-methylphenyl]-1-phenyl-5-propyl-1H-pyrazole-4-carboxamide | | Authors: | Sok, P, Remenyi, A. | | Deposit date: | 2019-11-05 | | Release date: | 2020-07-22 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (3.7 Å) | | Cite: | MAP Kinase-Mediated Activation of RSK1 and MK2 Substrate Kinases.
Structure, 28, 2020
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6SM1
 | | Wild type immunoglobulin light chain (WT-1) | | Descriptor: | CALCIUM ION, DI(HYDROXYETHYL)ETHER, Immunoglobulin lambda variable 2-14, ... | | Authors: | Kazman, P, Vielberg, M.-T, Cendales, M.D.P, Hunziger, L, Weber, B, Hegenbart, U, Zacharias, M, Koehler, R, Schoenland, S, Groll, M, Buchner, J. | | Deposit date: | 2019-08-21 | | Release date: | 2020-03-18 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Fatal amyloid formation in a patient's antibody light chain is caused by a single point mutation.
Elife, 9, 2020
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6SFK
 | | Crystal structure of p38 alpha in complex with compound 81 (MCP42) | | Descriptor: | 1,2-ETHANEDIOL, Mitogen-activated protein kinase 14, ~{N}-[5-[[(2~{S})-1-azanyl-4-cyclohexyl-1-oxidanylidene-butan-2-yl]carbamoyl]-2-methyl-phenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide | | Authors: | Chaikuad, A, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2019-08-01 | | Release date: | 2019-09-11 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Fast Iterative Synthetic Approach toward Identification of Novel Highly Selective p38 MAP Kinase Inhibitors.
J.Med.Chem., 62, 2019
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3QRL
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