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4EH2
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Human p38 MAP kinase in complex with NP-F1 and RL87
Descriptor: 3-phenylquinazolin-4(3H)-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 Å)
Cite:Natural-product-derived fragments for fragment-based ligand discovery.
Nat Chem, 5, 2012
4AIE
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BU of 4aie by Molmil
Structure of glucan-1,6-alpha-glucosidase from Lactobacillus acidophilus NCFM
Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, GLUCAN 1,6-ALPHA-GLUCOSIDASE, ...
Authors:Fredslund, F, Navarro Poulsen, J.C, Lo Leggio, L.
Deposit date:2012-02-09
Release date:2012-08-29
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Enzymology and Structure of the Gh13_31 Glucan 1,6-Alpha-Glucosidase that Confers Isomaltooligosaccharide Utilization in the Probiotic Lactobacillus Acidophilus Ncfm.
J.Bacteriol., 194, 2012
4E6C
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p38a-perifosine Complex
Descriptor: (1,1-dimethylpiperidin-1-ium-4-yl) octadecyl hydrogen phosphate, Mitogen-activated protein kinase 14
Authors:Livnah, O, Tzarum, N, Eisenberg-Domovich, Y.
Deposit date:2012-03-15
Release date:2012-10-31
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.39 Å)
Cite:Lipid Molecules Induce p38 alpha Activation via a Novel Molecular Switch.
J.Mol.Biol., 424, 2012
4E8A
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The crystal structure of p38a MAP kinase in complex with PIA24
Descriptor: (1R,2S,3R,4S,6S)-6-(cyclohexylmethoxy)-2,3,4-trihydroxycyclohexyl (2R)-2-methoxy-3-(octadecyloxy)propyl hydrogen (S)-phosphate, Mitogen-activated protein kinase 14
Authors:Livnah, O, Tzarum, N, Eisenberg-Domovich, Y.
Deposit date:2012-03-20
Release date:2012-10-31
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Lipid Molecules Induce p38 alpha Activation via a Novel Molecular Switch.
J.Mol.Biol., 424, 2012
4A6U
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Crystal structure of the omega transaminase from Chromobacterium violaceum in the apo form, crystallised from PEG 3350
Descriptor: OMEGA TRANSAMINASE, SODIUM ION, THIOCYANATE ION
Authors:Logan, D.T, Hakansson, M, Yengo, K, Svedendahl Humble, M, Engelmark Cassimjee, K, Walse, B, Abedi, V, Federsel, H.-J, Berglund, P.
Deposit date:2011-11-08
Release date:2012-01-25
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.687 Å)
Cite:Crystal Structures of the Chromobacterium Violaceum Omega-Transaminase Reveal Major Structural Rearrangements Upon Binding of Coenzyme Plp.
FEBS J., 279, 2012
4EWQ
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Human p38 alpha MAPK in complex with a pyridazine based inhibitor
Descriptor: 3-phenyl-4-(pyridin-4-yl)-6-[4-(pyrimidin-2-yl)piperazin-1-yl]pyridazine, 4-[3-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL]PYRIDINE, ACETATE ION, ...
Authors:Grum-Tokars, V, Minasov, G, Roy, S, Schavocky, J, Winsor, J, Watterson, D.M, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID)
Deposit date:2012-04-27
Release date:2012-06-27
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:A Selective and Brain Penetrant p38 alpha MAPK Inhibitor Candidate for Neurologic and Neuropsychiatric Disorders That Attenuates Neuroinflammation and Cognitive Dysfunction.
J.Med.Chem., 62, 2019
4EH9
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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
4AA4
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BU of 4aa4 by Molmil
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
3WR1
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BU of 3wr1 by Molmil
Crystal structure of Cormorant (Phalacrocorax carbo) hemoglobin
Descriptor: Hemoglobin subunit alpha-A, Hemoglobin subunit beta, PROTOPORPHYRIN IX CONTAINING FE
Authors:Jagadeesan, G, Vinodh Kumar, V, Peters, H.G, Malathy, P, Harikrishna Etti, S, Gunasekaran, K, Aravindhan, S.
Deposit date:2014-02-09
Release date:2014-03-05
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (3.5 Å)
Cite:Crystal structure of Cormorant (Phalacrocorax carbo) hemoglobin
To be Published
4A6T
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Crystal structure of the omega transaminase from Chromobacterium violaceum in complex with PLP
Descriptor: OMEGA TRANSAMINASE, PYRIDOXAL-5'-PHOSPHATE
Authors:Logan, D.T, Hakansson, M, Yengo, K, Svedendahl Humble, M, Engelmark Cassimjee, K, Walse, B, Abedi, V, Federsel, H.-J, Berglund, P.
Deposit date:2011-11-08
Release date:2012-01-25
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Crystal Structures of the Chromobacterium Violaceum Omega-Transaminase Reveal Major Structural Rearrangements Upon Binding of Coenzyme Plp.
FEBS J., 279, 2012
3WIP
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BU of 3wip by Molmil
Crystal structure of acetylcholine bound to Ls-AChBP
Descriptor: ACETATE ION, ACETYLCHOLINE, Acetylcholine-binding protein, ...
Authors:Olsen, J.A, Balle, T, Gajhede, M, Ahring, P.K, Kastrup, J.S.
Deposit date:2013-09-24
Release date:2014-04-23
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Molecular recognition of the neurotransmitter acetylcholine by an acetylcholine binding protein reveals determinants of binding to nicotinic acetylcholine receptors
Plos One, 9, 2014
3ZGF
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BU of 3zgf by Molmil
Crystal structure of the Fucosylgalactoside alpha N- acetylgalactosaminyltransferase (GTA, cisAB mutant L266G, G268A) in complex with in complex with NPE caged UDP-Gal (P2(1)2(1)2(1) space group)
Descriptor: 1-(2-NITROPHENYL)ETHYL UDP-GALACTOSE, HISTO-BLOOD GROUP ABO SYSTEM TRANSFERASE, MANGANESE (II) ION, ...
Authors:Jorgensen, R, Batot, G.O, Hindsgaul, O, Tanaka, H, Perez, S, Imberty, A, Breton, C, Royant, A, Palcic, M.M.
Deposit date:2012-12-17
Release date:2013-01-23
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.701 Å)
Cite:Structures of a Human Blood Group Glycosyltransferase in Complex with a Photo-Activatable Udp-Gal Derivative Reveal Two Different Binding Conformations
Acta Crystallogr.,Sect.F, 70, 2014
3ZDG
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BU of 3zdg by Molmil
Crystal Structure of Ls-AChBP complexed with carbamoylcholine analogue 3-(dimethylamino)butyl dimethylcarbamate (DMABC)
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 3-(dimethylamino)butyl dimethylcarbamate, ACETYLCHOLINE BINDING PROTEIN, ...
Authors:Ussing, C.A, Hansen, C.P, Petersen, J.G, Jensen, A.A, Rohde, L.A.H, Ahring, P.K, Nielsen, E.O, Kastrup, J.S, Gajhede, M, Frolund, B, Balle, T.
Deposit date:2012-11-26
Release date:2013-02-20
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.48 Å)
Cite:Synthesis, Pharmacology, and Biostructural Characterization of Novel Alpha(4)Beta(2) Nicotinic Acetylcholine Receptor Agonists.
J.Med.Chem., 56, 2013
4A4Q
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Stereoselective Synthesis, X-ray Analysis, and Biological Evaluation of a New Class of Lactam Based HIV-1 Protease Inhibitors
Descriptor: PROTEASE, methyl [(2S)-1-{2-(2-{(3R,4S)-3-benzyl-4-hydroxy-1-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-oxopyrrolidin-3-yl}ethyl)-2-[4-(pyridin-4-yl)benzyl]hydrazinyl}-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Authors:Wu, X, Ohrngren, P, Joshi, A.A, Trejos, A, Persson, M, Arvela, R.K, Wallberg, H, Vrang, L, Rosenquist, A, Samuelsson, B, Unge, J, Larhed, M.
Deposit date:2011-10-19
Release date:2012-11-07
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Synthesis, X-Ray Analysis, and Biological Evaluation of a New Class of Stereopure Lactam-Based HIV-1 Protease Inhibitors.
J.Med.Chem., 55, 2012
3UR7
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BU of 3ur7 by Molmil
Higher-density crystal structure of potato endo-1,3-beta-glucanase
Descriptor: Glucan endo-1,3-beta-D-glucosidase, SODIUM ION
Authors:Wojtkowiak, A, Witek, K, Hennig, J, Jaskolski, M.
Deposit date:2011-11-21
Release date:2012-05-30
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:Two high-resolution structures of potato endo-1,3-beta-glucanase reveal subdomain flexibility with implications for substrate binding
Acta Crystallogr.,Sect.D, 68, 2012
3UVP
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BU of 3uvp by Molmil
Human p38 MAP Kinase in Complex with a Benzamide Substituted Benzosuberone
Descriptor: Mitogen-activated protein kinase 14, N-{2-fluoro-5-[(5-oxo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)amino]phenyl}benzamide, octyl beta-D-glucopyranoside
Authors:Mayer-Wrangowski, S.C, Richters, A, Gruetter, C, Rauh, D.
Deposit date:2011-11-30
Release date:2012-11-07
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Targeting the Hinge Glycine Flip and the Activation Loop: Novel Approach to Potent p38 alpha Inhibitors.
J.Med.Chem., 55, 2012
4B83
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Mus musculus Acetylcholinesterase in complex with N-(2-Diethylamino- ethyl)-3-methoxy-benzenesulfonamide
Descriptor: 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL, ...
Authors:Andersson, C.D, Forsgren, N, Akfur, C, Allgardsson, A, Berg, L, Qian, W, Ekstrom, F, Linusson, A.
Deposit date:2012-08-24
Release date:2013-09-04
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Divergent Structure-Activity Relationships of Structurally Similar Acetylcholinesterase Inhibitors.
J.Med.Chem., 56, 2013
4AUK
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BU of 4auk by Molmil
Crystal structure of C2498 2'-O-ribose methyltransferase RlmM from Escherichia coli
Descriptor: 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, DI(HYDROXYETHYL)ETHER, ...
Authors:Punekar, A.S, Shepherd, T.R, Liljeruhm, J, Forster, A.C, Selmer, M.
Deposit date:2012-05-18
Release date:2012-08-15
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Crystal Structure of Rlmm, the 2'O-Ribose Methyltransferase for C2498 of Escherichia Coli 23S Rrna.
Nucleic Acids Res., 40, 2012
4ATN
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BU of 4atn by Molmil
Crystal structure of C2498 2'-O-ribose methyltransferase RlmM from Escherichia coli
Descriptor: 1,2-ETHANEDIOL, GLYCEROL, RIBOSOMAL RNA LARGE SUBUNIT METHYLTRANSFERASE M, ...
Authors:Punekar, A.S, Shepherd, T.R, Liljeruhm, J, Forster, A.C, Selmer, M.
Deposit date:2012-05-08
Release date:2012-08-15
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Crystal Structure of Rlmm, the 2'O-Ribose Methyltransferase for C2498 of Escherichia Coli 23S Rrna.
Nucleic Acids Res., 40, 2012
4B85
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Mus musculus Acetylcholinesterase in complex with 4-Chloranyl-N-(2- diethylamino-ethyl)-benzenesulfonamide
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-chloranyl-N-[2-(diethylamino)ethyl]benzenesulfonamide, ACETYLCHOLINESTERASE, ...
Authors:Andersson, C.D, Forsgren, N, Akfur, C, Allgardsson, A, Berg, L, Qian, W, Ekstrom, F, Linusson, A.
Deposit date:2012-08-24
Release date:2013-09-04
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Divergent Structure-Activity Relationships of Structurally Similar Acetylcholinesterase Inhibitors.
J.Med.Chem., 56, 2013
4B80
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Mus musculus Acetylcholinesterase in complex with N-(2-Diethylamino-ethyl)-1-(4-fluoro-phenyl)-methanesulfonamide
Descriptor: 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETYLCHOLINESTERASE, ...
Authors:Andersson, C.D, Forsgren, N, Akfur, C, Allgardsson, A, Berg, L, Qian, W, Ekstrom, F, Linusson, A.
Deposit date:2012-08-24
Release date:2013-09-04
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Divergent structure-activity relationships of structurally similar acetylcholinesterase inhibitors.
J. Med. Chem., 56, 2013
4B7Z
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BU of 4b7z by Molmil
Mus musculus Acetylcholinesterase in complex with N-(2-Diethylamino-ethyl)-1-(4-methylphenyl)-methanesulfonamide
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETYLCHOLINESTERASE, DI(HYDROXYETHYL)ETHER, ...
Authors:Andersson, C.D, Forsgren, N, Akfur, C, Allgardsson, A, Berg, L, Qian, W, Ekstrom, F, Linusson, A.
Deposit date:2012-08-24
Release date:2013-09-04
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Divergent Structure-Activity Relationships of Structurally Similar Acetylcholinesterase Inhibitors.
J.Med.Chem., 56, 2013
4B82
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Mus musculus Acetylcholinesterase in complex with N-(2-Diethylamino- ethyl)-2-fluoranyl-benzenesulfonamide
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETYLCHOLINESTERASE, DI(HYDROXYETHYL)ETHER, ...
Authors:Andersson, C.D, Forsgren, N, Akfur, C, Allgardsson, A, Berg, L, Qian, W, Ekstrom, F, Linusson, A.
Deposit date:2012-08-24
Release date:2013-09-04
Last modified:2024-10-09
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Divergent Structure-Activity Relationships of Structurally Similar Acetylcholinesterase Inhibitors.
J.Med.Chem., 56, 2013
4BD4
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BU of 4bd4 by Molmil
Monomeric Human Cu,Zn Superoxide dismutase, loops IV and VII deleted, apo form, mutant H43F
Descriptor: GLYCEROL, SUPEROXIDE DISMUTASE [CU-ZN]
Authors:Awad, W, Saraboji, K, Danielsson, J, Lang, L, Kurnik, M, Marklund, S.L, Oliveberg, M, Logan, D.T.
Deposit date:2012-10-04
Release date:2013-02-27
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.78 Å)
Cite:Global Structural Motions from the Strain of a Single Hydrogen Bond.
Proc.Natl.Acad.Sci.USA, 110, 2013
4B81
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Mus musculus Acetylcholinesterase in complex with 1-(4-Chloro-phenyl)- N-(2-diethylamino-ethyl)-methanesulfonamide
Descriptor: 1-(4-chlorophenyl)-N-[2-(diethylamino)ethyl]methanesulfonamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETYLCHOLINESTERASE, ...
Authors:Andersson, C.D, Forsgren, N, Akfur, C, Allgardsson, A, Berg, L, Qian, W, Ekstrom, F, Linusson, A.
Deposit date:2012-08-24
Release date:2013-09-04
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Divergent Structure-Activity Relationships of Structurally Similar Acetylcholinesterase Inhibitors.
J.Med.Chem., 56, 2013

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数据于2024-10-16公开中

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