3QUD
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![BU of 3qud by Molmil](/molmil-images/mine/3qud) | Human p38 MAP Kinase in Complex with 2-amino-phenylamino-benzophenone | Descriptor: | Mitogen-activated protein kinase 14, octyl beta-D-glucopyranoside, {4-[(2-aminophenyl)amino]phenyl}(phenyl)methanone | Authors: | Gruetter, C, Rauh, D. | Deposit date: | 2011-02-23 | Release date: | 2012-04-11 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Resolving the selectivity problem for p38 mitogen activated protein (MAP) Kinase-inhibitors: Development of new highly potent inhibitors of p38 MAP kinase with an outstanding selectivity profile To be Published
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1LCC
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![BU of 1lcc by Molmil](/molmil-images/mine/1lcc) | STRUCTURE OF THE COMPLEX OF LAC REPRESSOR HEADPIECE AND AN 11 BASE-PAIR HALF-OPERATOR DETERMINED BY NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY AND RESTRAINED MOLECULAR DYNAMICS | Descriptor: | DNA (5'-D(*AP*AP*TP*TP*GP*TP*GP*AP*GP*CP*G)-3'), DNA (5'-D(*CP*GP*CP*TP*CP*AP*CP*AP*AP*TP*T)-3'), Lac Repressor, ... | Authors: | Chuprina, V.P, Rullmann, J.A.C, Lamerichs, R.M.J.N, Van Boom, J.H, Boelens, R, Kaptein, R. | Deposit date: | 1993-03-25 | Release date: | 1994-01-31 | Last modified: | 2024-05-22 | Method: | SOLUTION NMR | Cite: | Structure of the complex of lac repressor headpiece and an 11 base-pair half-operator determined by nuclear magnetic resonance spectroscopy and restrained molecular dynamics. J.Mol.Biol., 234, 1993
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1LCD
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![BU of 1lcd by Molmil](/molmil-images/mine/1lcd) | STRUCTURE OF THE COMPLEX OF LAC REPRESSOR HEADPIECE AND AN 11 BASE-PAIR HALF-OPERATOR DETERMINED BY NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY AND RESTRAINED MOLECULAR DYNAMICS | Descriptor: | DNA (5'-D(*AP*AP*TP*TP*GP*TP*GP*AP*GP*CP*G)-3'), DNA (5'-D(*CP*GP*CP*TP*CP*AP*CP*AP*AP*TP*T)-3'), Lac Repressor, ... | Authors: | Chuprina, V.P, Rullmann, J.A.C, Lamerichs, R.M.J.N, Van Boom, J.H, Boelens, R, Kaptein, R. | Deposit date: | 1993-03-25 | Release date: | 1994-01-31 | Last modified: | 2024-05-22 | Method: | SOLUTION NMR | Cite: | Structure of the complex of lac repressor headpiece and an 11 base-pair half-operator determined by nuclear magnetic resonance spectroscopy and restrained molecular dynamics. J.Mol.Biol., 234, 1993
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3NEW
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![BU of 3new by Molmil](/molmil-images/mine/3new) | p38-alpha complexed with Compound 10 | Descriptor: | 4-(trifluoromethyl)-3-[3-(trifluoromethyl)phenyl]-1,7-dihydro-6H-pyrazolo[3,4-b]pyridin-6-one, Mitogen-activated protein kinase 14 | Authors: | Goedken, E.R, Comess, K.M, Sun, C, Argiriadi, M, Jia, Y, Quinn, C.M, Banach, D.L, Marcotte, D, Borhani, D. | Deposit date: | 2010-06-09 | Release date: | 2010-12-01 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.51 Å) | Cite: | Discovery and Characterization of Non-ATP Site Inhibitors of the Mitogen Activated Protein (MAP) Kinases. Acs Chem.Biol., 6, 2011
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1NU1
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![BU of 1nu1 by Molmil](/molmil-images/mine/1nu1) | Crystal Structure of Mitochondrial Cytochrome bc1 Complexed with 2-nonyl-4-hydroxyquinoline N-oxide (NQNO) | Descriptor: | 2-NONYL-4-HYDROXYQUINOLINE N-OXIDE, Cytochrome b, FE2/S2 (INORGANIC) CLUSTER, ... | Authors: | Gao, X, Wen, X, Esser, L, Quinn, B, Yu, L, Yu, C.-A, Xia, D. | Deposit date: | 2003-01-30 | Release date: | 2003-10-07 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Structural basis for the quinone reduction in the bc(1) complex: a comparative analysis of crystal structures of mitochondrial cytochrome bc(1) with bound substrate and inhibitors at the Q(i) site Biochemistry, 42, 2003
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2YIX
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![BU of 2yix by Molmil](/molmil-images/mine/2yix) | Triazolopyridine Inhibitors of p38 | Descriptor: | 1-ethyl-3-(2-{[3-(1-methylethyl)[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl}benzyl)urea, MITOGEN-ACTIVATED PROTEIN KINASE 14 | Authors: | Millan, D.S, Anderson, M, Bunnage, M.E, Burrows, J.L, Butcher, K.J, Dodd, P.G, Evans, T.J, Fairman, D.A, Han, s, Hughes, S.J, Irving, S.L, Kilty, I.C, Lemaitre, A, Lewthawaite, R.A, Mahke, A, Marr, E, Mathias, J.P, Philip, J, Phillips, C, Smith, R.T, Stefaniak, M.H, Yeadon, M. | Deposit date: | 2011-05-17 | Release date: | 2011-11-30 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Design and Synthesis of Inhaled P38 Inhibitors for the Treatment of Chronic Obstructive Pulmonary Disease. J.Med.Chem., 54, 2011
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1P0W
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![BU of 1p0w by Molmil](/molmil-images/mine/1p0w) | F393W mutant heme domain of flavocytochrome P450 BM3 | Descriptor: | Bifunctional P-450:NADPH-P450 reductase, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Ost, T.W.B, Clark, J, Miles, C.S, Walkinshaw, M.D, Reid, G.A, Chapman, S.K, Daff, S, Mowat, C.G. | Deposit date: | 2003-04-11 | Release date: | 2003-12-09 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Oxygen Activation and Electron Transfer in Flavocytochrome P450 BM3 J.Am.Chem.Soc., 125, 2003
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3PG3
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![BU of 3pg3 by Molmil](/molmil-images/mine/3pg3) | Human p38 MAP Kinase in Complex with RL182 | Descriptor: | 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-{4-[2-(pyridin-3-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: | 2010-10-29 | Release date: | 2011-11-02 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structure-based design and synthesis of cell active N-pyrazole, N-thiazole urea inhibitors of the MAP kinase p38alpha To be Published
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1PLF
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![BU of 1plf by Molmil](/molmil-images/mine/1plf) | |
4QXT
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![BU of 4qxt by Molmil](/molmil-images/mine/4qxt) | Crystal Structure of anti-MSP2 Fv fragment (mAb6D8)in complex with FC27-MSP2 14-30 | Descriptor: | Fv fragment(mAb6D8) heavy chain, Fv fragment(mAb6D8) light chain, Merozoite surface antigen 2 | Authors: | Morales, R.A.V, MacRaild, C.A, Seow, J, Bankala, K, Drinkwater, N, McGowan, S, Rouet, R, Christ, D, Anders, R.F, Norton, R.S. | Deposit date: | 2014-07-22 | Release date: | 2015-06-03 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.58 Å) | Cite: | Structural basis for epitope masking and strain specificity of a conserved epitope in an intrinsically disordered malaria vaccine candidate. Sci Rep, 5, 2015
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3BIE
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1PP9
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![BU of 1pp9 by Molmil](/molmil-images/mine/1pp9) | Bovine cytochrome bc1 complex with stigmatellin bound | Descriptor: | 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine, AZIDE ION, CARDIOLIPIN, ... | Authors: | Huang, L.S, Cobessi, D, Tung, E.Y, Berry, E.A. | Deposit date: | 2003-06-16 | Release date: | 2004-07-20 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Binding of the Respiratory Chain Inhibitor Antimycin to the Mitochondrial bc(1) Complex: A New Crystal Structure Reveals an Altered Intramolecular Hydrogen-bonding Pattern. J.Mol.Biol., 351, 2005
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1PPJ
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![BU of 1ppj by Molmil](/molmil-images/mine/1ppj) | Bovine cytochrome bc1 complex with stigmatellin and antimycin | Descriptor: | 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine, 2-METHYL-BUTYRIC ACID 3-(3-FORMYLAMINO-2-HYDROXY-BENZOYLAMINO)-8-HEPTYL-2,6-DIMETHYL-4,9-DIOXO-[1,5]DIOXONAN-7-YL ESTER, AZIDE ION, ... | Authors: | Huang, L.S, Cobessi, D, Tung, E.Y, Berry, E.A. | Deposit date: | 2003-06-16 | Release date: | 2004-07-20 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Binding of the Respiratory Chain Inhibitor Antimycin to the Mitochondrial bc(1) Complex: A New Crystal Structure Reveals an Altered Intramolecular Hydrogen-bonding Pattern. J.Mol.Biol., 351, 2005
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6MLL
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![BU of 6mll by Molmil](/molmil-images/mine/6mll) | Crystal structure of KPC-2 with compound 7 | Descriptor: | 1,5-diphenyl-N-(1H-tetrazol-5-yl)-1H-pyrazole-3-carboxamide, Carbapenem-hydrolyzing beta-lactamase KPC, GLYCEROL | Authors: | Akhtar, A, Chen, Y. | Deposit date: | 2018-09-27 | Release date: | 2019-04-17 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.86 Å) | Cite: | Active-Site Druggability of Carbapenemases and Broad-Spectrum Inhibitor Discovery. Acs Infect Dis., 5, 2019
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6MNP
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![BU of 6mnp by Molmil](/molmil-images/mine/6mnp) | Crystal structure of KPC-2 with compound 6 | Descriptor: | 3-(1H-tetrazol-5-ylmethyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one, Carbapenem-hydrolyzing beta-lactamase KPC, GLYCEROL | Authors: | Akhtar, A, Chen, Y. | Deposit date: | 2018-10-02 | Release date: | 2019-04-17 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.202 Å) | Cite: | Active-Site Druggability of Carbapenemases and Broad-Spectrum Inhibitor Discovery. Acs Infect Dis., 5, 2019
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6CFW
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![BU of 6cfw by Molmil](/molmil-images/mine/6cfw) | |
6MSK
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![BU of 6msk by Molmil](/molmil-images/mine/6msk) | Cryo-EM structures and dynamics of substrate-engaged human 26S proteasome | Descriptor: | 26S proteasome complex subunit SEM1, 26S proteasome non-ATPase regulatory subunit 1, 26S proteasome non-ATPase regulatory subunit 11, ... | Authors: | Mao, Y.D. | Deposit date: | 2018-10-16 | Release date: | 2018-11-21 | Last modified: | 2019-12-18 | Method: | ELECTRON MICROSCOPY (3.2 Å) | Cite: | Cryo-EM structures and dynamics of substrate-engaged human 26S proteasome. Nature, 565, 2019
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6N4T
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6MSH
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![BU of 6msh by Molmil](/molmil-images/mine/6msh) | Cryo-EM structures and dynamics of substrate-engaged human 26S proteasome | Descriptor: | 26S proteasome complex subunit SEM1, 26S proteasome non-ATPase regulatory subunit 1, 26S proteasome non-ATPase regulatory subunit 11, ... | Authors: | Mao, Y.D. | Deposit date: | 2018-10-16 | Release date: | 2018-11-21 | Last modified: | 2019-12-18 | Method: | ELECTRON MICROSCOPY (3.6 Å) | Cite: | Cryo-EM structures and dynamics of substrate-engaged human 26S proteasome. Nature, 565, 2019
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6NBQ
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![BU of 6nbq by Molmil](/molmil-images/mine/6nbq) | T.elongatus NDH (data-set 1) | Descriptor: | IRON/SULFUR CLUSTER, NAD(P)H-quinone oxidoreductase chain 4 1, NAD(P)H-quinone oxidoreductase subunit 2, ... | Authors: | Laughlin, T.G, Bayne, A, Trempe, J.-F, Savage, D.F, Davies, K.M. | Deposit date: | 2018-12-09 | Release date: | 2019-02-27 | Last modified: | 2019-12-18 | Method: | ELECTRON MICROSCOPY (3.1 Å) | Cite: | Structure of the complex I-like molecule NDH of oxygenic photosynthesis. Nature, 566, 2019
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3S0G
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![BU of 3s0g by Molmil](/molmil-images/mine/3s0g) | Apis mellifera OBP 14 double mutant Gln44Cys, His97Cys | Descriptor: | OBP14 | Authors: | Spinelli, S, Lagarde, A, Iovinella, I, Tegoni, M, Pelosi, P, Cambillau, C. | Deposit date: | 2011-05-13 | Release date: | 2011-11-30 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Crystal structure of Apis mellifera OBP14, a C-minus odorant-binding protein, and its complexes with odorant molecules. Insect Biochem.Mol.Biol., 42, 2012
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6D6Q
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![BU of 6d6q by Molmil](/molmil-images/mine/6d6q) | |
3S3I
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![BU of 3s3i by Molmil](/molmil-images/mine/3s3i) | p38 kinase crystal structure in complex with small molecule inhibitor | Descriptor: | 3-(3-tert-butyl[1,2,4]triazolo[4,3-a]pyridin-7-yl)-N-cyclopropyl-4-methylbenzamide, Mitogen-activated protein kinase 14 | Authors: | Segarra, V, Aiguade, J, Roca, R, Fisher, M, Lamers, M. | Deposit date: | 2011-05-18 | Release date: | 2012-04-04 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Novel triazolopyridylbenzamides as potent and selective p38 alpha inhibitors. Bioorg.Med.Chem.Lett., 22, 2012
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1JBN
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![BU of 1jbn by Molmil](/molmil-images/mine/1jbn) | Solution structure of an acyclic permutant of SFTI-1, A trypsin inhibitor from sunflower seeds | Descriptor: | CYCLIC TRYPSIN INHIBITOR | Authors: | Korsinczky, M.L.J, Schirra, H.J, Rosengren, K.J, West, J, Condie, B.A, Otvos, L, Anderson, M.A, Craik, D.J. | Deposit date: | 2001-06-06 | Release date: | 2001-08-22 | Last modified: | 2016-12-28 | Method: | SOLUTION NMR | Cite: | Solution structures by 1H NMR of the novel cyclic trypsin inhibitor SFTI-1 from sunflower seeds and an acyclic permutant. J.Mol.Biol., 311, 2001
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6NBX
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![BU of 6nbx by Molmil](/molmil-images/mine/6nbx) | T.elongatus NDH (data-set 2) | Descriptor: | IRON/SULFUR CLUSTER, NAD(P)H-quinone oxidoreductase chain 4 1, NAD(P)H-quinone oxidoreductase subunit 1, ... | Authors: | Laughlin, T.G, Bayne, A, Trempe, J.-F, Savage, D.F, Davies, K.M. | Deposit date: | 2018-12-10 | Release date: | 2019-02-27 | Last modified: | 2019-12-18 | Method: | ELECTRON MICROSCOPY (3.5 Å) | Cite: | Structure of the complex I-like molecule NDH of oxygenic photosynthesis. Nature, 566, 2019
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