3P6G
 
 | |
3GCS
 | | Human P38 MAP kinase in complex with Sorafenib | | Descriptor: | 4-{4-[({[4-CHLORO-3-(TRIFLUOROMETHYL)PHENYL]AMINO}CARBONYL)AMINO]PHENOXY}-N-METHYLPYRIDINE-2-CARBOXAMIDE, Mitogen-activated protein kinase 14, octyl beta-D-glucopyranoside | | Authors: | Gruetter, C, Simard, J.R, Rauh, D. | | Deposit date: | 2009-02-22 | | Release date: | 2009-06-09 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Development of a fluorescent-tagged kinase assay system for the detection and characterization of allosteric kinase inhibitors.
J.Am.Chem.Soc., 131, 2009
|
|
3P8H
 | | Crystal structure of L3MBTL1 (MBT repeat) in complex with a nicotinamide antagonist | | Descriptor: | 3-bromo-5-[(4-pyrrolidin-1-ylpiperidin-1-yl)carbonyl]pyridine, GLYCEROL, Lethal(3)malignant brain tumor-like protein, ... | | Authors: | Lam, R, Herold, J.M, Ouyang, H, Tempel, W, Gao, C, Ravichandran, M, Senisterra, G, Bountra, C, Weigelt, J, Arrowsmith, C.H, Edwards, A.M, Vedadi, M, Kireev, D, Frye, S.V, Brown, P.J, Structural Genomics Consortium (SGC) | | Deposit date: | 2010-10-13 | | Release date: | 2010-11-03 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Small-molecule ligands of methyl-lysine binding proteins.
J.Med.Chem., 54, 2011
|
|
2GFN
 | | Crystal structure of HTH-type transcriptional regulator pksA related protein from Rhodococcus sp. RHA1 | | Descriptor: | CHLORIDE ION, HTH-type transcriptional regulator pksA related protein | | Authors: | Nocek, B, Evdokimova, E, Kagan, O, Savchenko, A, Edwards, A, Joachimiak, A, Midwest Center for Structural Genomics (MCSG) | | Deposit date: | 2006-03-22 | | Release date: | 2006-04-25 | | Last modified: | 2017-10-18 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystal structure of HTH-type transcriptional regulator pksA related protein from Rhodococcus sp. RHA1
To be Published
|
|
4EH9
 | | Human p38 MAP kinase in complex with NP-F11 and RL87 | | Descriptor: | (1R,5S)-3-[4-(trifluoromethyl)benzoyl]-1,2,3,4,5,6-hexahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one, Mitogen-activated protein kinase 14, N~4~-cyclopropyl-2-phenylquinazoline-4,7-diamine | | Authors: | Over, B, Gruetter, C, Waldmann, H, Rauh, D. | | Deposit date: | 2012-04-02 | | Release date: | 2012-12-05 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Natural-product-derived fragments for fragment-based ligand discovery.
Nat Chem, 5, 2012
|
|
3GCQ
 | | Human P38 MAP kinase in complex with RL45 | | Descriptor: | 1-{4-[(6-aminoquinazolin-4-yl)amino]phenyl}-3-[3-tert-butyl-1-(3-methylphenyl)-1H-pyrazol-5-yl]urea, Mitogen-activated protein kinase 14, octyl beta-D-glucopyranoside | | Authors: | Gruetter, C, Simard, J.R, Getlik, M, Rauh, D. | | Deposit date: | 2009-02-22 | | Release date: | 2009-06-09 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Development of a fluorescent-tagged kinase assay system for the detection and characterization of allosteric kinase inhibitors.
J.Am.Chem.Soc., 131, 2009
|
|
4AA4
 | | P38ALPHA MAP KINASE BOUND TO CMPD 22 | | Descriptor: | MITOGEN-ACTIVATED PROTEIN KINASE 14, N-[4-METHYL-3-[6-(4-METHYLPIPERAZIN-1-YL)-4-OXIDANYLIDENE-QUINAZOLIN-3-YL]PHENYL]FURAN-3-CARBOXAMIDE | | Authors: | Gerhardt, S, Hargreaves, D. | | Deposit date: | 2011-11-30 | | Release date: | 2012-05-16 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | The Discovery of N-Cyclopropyl-4-Methyl-3-[6--(4-Methylpiperazin-1-Yl-4-Oxoquinazolin-3(4H)-Yl]Benzamide (Azd6703), a Clinical P38Alpha Map Kinase Inhibitor for the Treatment of Inflammatory Diseases
Bioorg.Med.Chem.Lett., 22, 2012
|
|
3OL8
 | | Poliovirus polymerase elongation complex with CTP-Mn | | Descriptor: | GLYCEROL, ISOPROPYL ALCOHOL, MANGANESE (II) ION, ... | | Authors: | Gong, P, Peersen, O.B. | | Deposit date: | 2010-08-25 | | Release date: | 2010-12-22 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Structural basis for active site closure by the poliovirus RNA-dependent RNA polymerase.
Proc.Natl.Acad.Sci.USA, 107, 2010
|
|
3LFE
 | | Human p38 MAP Kinase in Complex with RL116 | | Descriptor: | 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-{4-[2-(pyridin-4-ylmethoxy)ethyl]-1,3-thiazol-2-yl}urea, Mitogen-activated protein kinase 14, octyl beta-D-glucopyranoside | | Authors: | Gruetter, C, Simard, J.R, Getlik, M, Rauh, D. | | Deposit date: | 2010-01-16 | | Release date: | 2011-04-20 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Development of novel thiazole-urea compounds which stabalize the inactive conformation of p38 alpha
To be Published
|
|
3LFF
 | | Human p38 MAP Kinase in Complex with RL166 | | Descriptor: | (4-{3-tert-butyl-5-[(1,3-thiazol-2-ylcarbamoyl)amino]-1H-pyrazol-1-yl}phenyl)acetic acid, Mitogen-activated protein kinase 14, octyl beta-D-glucopyranoside | | Authors: | Gruetter, C, Simard, J.R, Getlik, M, Rauh, D. | | Deposit date: | 2010-01-16 | | Release date: | 2011-04-20 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Development of novel thiazole-urea compounds which stabalize the inactive conformation of p38 alpha
To be Published
|
|
7XUX
 | |
4ITE
 | | Crystal structure of the human vitamin D receptor ligand binding domain complexed with 1alpha,25-Dihydroxy-2alpha-[2-(2H-tetrazol-2-yl)ethyl]vitamin D3 | | Descriptor: | (1R,2S,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methyl-6-oxidanyl-heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-2-[2-(1,2,3,4-tetrazol-2-yl)ethyl]cyclohexane-1,3-diol, Vitamin D3 receptor | | Authors: | Kakuda, S, Takimoto-Kamimura, M. | | Deposit date: | 2013-01-18 | | Release date: | 2014-01-22 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.49 Å) | | Cite: | Synthesis of 2 alpha-heteroarylalkyl active vitamin d3 with therapeutic effect on enhancing bone mineral density in vivo
ACS MED.CHEM.LETT., 4, 2013
|
|
4IW6
 | | Crystal Structure of the Estrogen Receptor alpha Ligand-binding Domain in Complex with Constrained WAY-derivative, 7b | | Descriptor: | 4-[2-(but-3-en-1-yl)-7-(trifluoromethyl)-2H-indazol-3-yl]benzene-1,3-diol, Estrogen receptor, Nuclear receptor coactivator 2 | | Authors: | Nwachukwu, J.C, Srinivasan, S, Parent, A.A, Cavett, V, Nowak, J, Hughes, T.S, Kojetin, D.J, Katzenellenbogen, J.A, Nettles, K.W. | | Deposit date: | 2013-01-23 | | Release date: | 2013-03-27 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Ligand binding dynamics rewire cellular signaling via Estrogen Receptor-alpha
Nat.Chem.Biol., 9, 2013
|
|
4IU7
 | | Crystal Structure of the Estrogen Receptor alpha Ligand-binding Domain in Complex with Constrained WAY-derivative, 2b | | Descriptor: | 4-[2-ethyl-7-(trifluoromethyl)-2H-indazol-3-yl]benzene-1,3-diol, Estrogen receptor, Nuclear receptor coactivator 2 | | Authors: | Nwachukwu, J.C, Srinivasan, S, Parent, A.A, Cavett, V, Nowak, J, Hughes, T.S, Kojetin, D.J, Katzenellenbogen, J.A, Nettles, K.W. | | Deposit date: | 2013-01-20 | | Release date: | 2013-03-27 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.29 Å) | | Cite: | Ligand binding dynamics rewire cellular signaling via Estrogen Receptor-alpha
Nat.Chem.Biol., 9, 2013
|
|
4IV4
 | | Crystal Structure of the Estrogen Receptor alpha Ligand-binding Domain in Complex with Constrained WAY-derivative, 5b | | Descriptor: | 4-[2-(2-methylpropyl)-7-(trifluoromethyl)-2H-indazol-3-yl]benzene-1,3-diol, Estrogen receptor, Nuclear receptor coactivator 2 | | Authors: | Nwachukwu, J.C, Srinivasan, S, Parent, A.A, Cavett, V, Nowak, J, Hughes, T.S, Kojetin, D.J, Katzenellenbogen, J.A, Nettles, K.W. | | Deposit date: | 2013-01-22 | | Release date: | 2013-03-27 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Ligand binding dynamics rewire cellular signaling via Estrogen Receptor-alpha
Nat.Chem.Biol., 9, 2013
|
|
4IVW
 | | Crystal Structure of the Estrogen Receptor alpha Ligand-binding Domain in Complex with Constrained WAY-derivative, 6b | | Descriptor: | 4-[2-benzyl-7-(trifluoromethyl)-2H-indazol-3-yl]benzene-1,3-diol, Estrogen receptor, Nuclear receptor coactivator 2 | | Authors: | Nwachukwu, J.C, Srinivasan, S, Parent, A.A, Cavett, V, Nowak, J, Hughes, T.S, Kojetin, D.J, Katzenellenbogen, J.A, Nettles, K.W. | | Deposit date: | 2013-01-23 | | Release date: | 2013-03-27 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.06 Å) | | Cite: | Ligand binding dynamics rewire cellular signaling via Estrogen Receptor-alpha
Nat.Chem.Biol., 9, 2013
|
|
4IWF
 | | Crystal Structure of the Estrogen Receptor alpha Ligand-binding Domain in Complex with a Dynamic Oxime-derivative | | Descriptor: | 2-chloro-3'-fluoro-3-[(E)-(hydroxyimino)methyl]biphenyl-4,4'-diol, Estrogen receptor, Nuclear receptor coactivator 2 | | Authors: | Nwachukwu, J.C, Srinivasan, S, Parent, A.A, Cavett, V, Nowak, J, Hughes, T.S, Kojetin, D.J, Katzenellenbogen, J.A, Nettles, K.W. | | Deposit date: | 2013-01-23 | | Release date: | 2013-03-27 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.932 Å) | | Cite: | Ligand binding dynamics rewire cellular signaling via Estrogen Receptor-alpha
Nat.Chem.Biol., 9, 2013
|
|
3PYP
 | | PHOTOACTIVE YELLOW PROTEIN, CRYOTRAPPED EARLY LIGHT CYCLE INTERMEDIATE | | Descriptor: | 4'-HYDROXYCINNAMIC ACID, PHOTOACTIVE YELLOW PROTEIN | | Authors: | Genick, U.K, Soltis, S.M, Kuhn, P, Canestrelli, I.L, Getzoff, E.D. | | Deposit date: | 1998-07-28 | | Release date: | 1999-06-01 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (0.85 Å) | | Cite: | Structure at 0.85 A resolution of an early protein photocycle intermediate.
Nature, 392, 1998
|
|
7N4Z
 | | Complex structure of NOS4 with noscapine | | Descriptor: | NOS4, SULFATE ION, noscapine | | Authors: | Kim, W, Zhang, Y. | | Deposit date: | 2021-06-04 | | Release date: | 2022-06-29 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.21 Å) | | Cite: | Using fungible biosensors to evolve improved alkaloid biosyntheses.
Nat.Chem.Biol., 18, 2022
|
|
7N53
 | | Complex structure of PAP4 with papaverine | | Descriptor: | 1-(3,4-DIMETHOXYBENZYL)-6,7-DIMETHOXYISOQUINOLINE, GLYCEROL, PAP4, ... | | Authors: | Kim, W, Zhang, Y. | | Deposit date: | 2021-06-04 | | Release date: | 2022-06-29 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Using fungible biosensors to evolve improved alkaloid biosyntheses.
Nat.Chem.Biol., 18, 2022
|
|
3H9K
 | | Structures of Thymidylate Synthase R163K with Substrates and Inhibitors Show Subunit Asymmetry | | Descriptor: | 1,2-ETHANEDIOL, 5-FLUORO-2'-DEOXYURIDINE-5'-MONOPHOSPHATE, PHOSPHATE ION, ... | | Authors: | Gibson, L.M, Lovelace, L.L, Lebioda, L. | | Deposit date: | 2009-04-30 | | Release date: | 2010-05-12 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Structures of human thymidylate synthase R163K with dUMP, FdUMP and glutathione show asymmetric ligand binding.
Acta Crystallogr.,Sect.D, 67, 2011
|
|
7N54
 | | Complex structure of GLAU4 with glaucine | | Descriptor: | GLAU4, SULFATE ION, glaucine | | Authors: | Kim, W, Zhang, Y. | | Deposit date: | 2021-06-04 | | Release date: | 2022-06-29 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Using fungible biosensors to evolve improved alkaloid biosyntheses.
Nat.Chem.Biol., 18, 2022
|
|
3NKY
 | | Structure of a mutant P44S of Foot-and-mouth disease Virus RNA-dependent RNA polymerase | | Descriptor: | 3D polymerase, MAGNESIUM ION | | Authors: | Agudo, R, Ferrer-Orta, C, Arias, A, Perez-Luque, R, Verdaguer, N, Domingo, E. | | Deposit date: | 2010-06-21 | | Release date: | 2011-05-25 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.28 Å) | | Cite: | A multi-step process of viral adaptation to a mutagenic nucleoside analogue by modulation of transition types leads to extinction-escape.
Plos Pathog., 6, 2010
|
|
2FJR
 | | Crystal Structure of Bacteriophage 186 | | Descriptor: | Repressor protein CI | | Authors: | Lewis, M. | | Deposit date: | 2006-01-03 | | Release date: | 2006-06-13 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | The structural basis of cooperative regulation at an alternate genetic switch
Mol.Cell, 21, 2006
|
|
3N6M
 | | Crystal structure of EV71 RdRp in complex with GTP | | Descriptor: | GUANOSINE-5'-TRIPHOSPHATE, NICKEL (II) ION, RNA-dependent RNA polymerase | | Authors: | Wu, Y, Lou, Z.Y, Miao, Y, Yu, Y, Rao, Z.H. | | Deposit date: | 2010-05-26 | | Release date: | 2011-06-15 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structures of EV71 RNA-dependent RNA polymerase in complex with substrate and analogue provide a drug target against the hand-foot-and-mouth disease pandemic in China.
Protein Cell, 1, 2010
|
|
