1YST
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![BU of 1yst by Molmil](/molmil-images/mine/1yst) | STRUCTURE OF THE PHOTOCHEMICAL REACTION CENTER OF A SPHEROIDENE CONTAINING PURPLE BACTERIUM, RHODOBACTER SPHAEROIDES Y, AT 3 ANGSTROMS RESOLUTION | Descriptor: | BACTERIOCHLOROPHYLL A, BACTERIOPHEOPHYTIN A, MANGANESE (II) ION, ... | Authors: | Arnoux, B, Gaucher, J.F, Ducruix, A, Reiss-Husson, F. | Deposit date: | 1994-12-07 | Release date: | 1995-02-27 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Structure of the photochemical reaction centre of a spheroidene-containing purple-bacterium, Rhodobacter sphaeroides Y, at 3 A resolution. Acta Crystallogr.,Sect.D, 51, 1995
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1YW2
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![BU of 1yw2 by Molmil](/molmil-images/mine/1yw2) | Mutated Mus Musculus P38 Kinase (mP38) | Descriptor: | 2-(ETHOXYMETHYL)-4-(4-FLUOROPHENYL)-3-[2-(2-HYDROXYPHENOXY)PYRIMIDIN-4-YL]ISOXAZOL-5(2H)-ONE, Mitogen-activated protein kinase 14 | Authors: | Laughlin, S.K, Clark, M.P, Djung, J.F, Golebiowski, A, Brugel, T.A, Sabat, M, Bookland, R.G, Laufersweiler, M.J, Vanrens, J.C, Townes, J.A, De, B, Hsieh, L.C, Xu, S.C, Walter, R.L, Mekel, M.J, Janusz, M.J. | Deposit date: | 2005-02-16 | Release date: | 2005-05-10 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | The development of new isoxazolone based inhibitors of tumor necrosis factor-alpha (TNF-alpha) production. Bioorg.Med.Chem.Lett., 15, 2005
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4LU3
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![BU of 4lu3 by Molmil](/molmil-images/mine/4lu3) | The crystal structure of the human carbonic anhydrase XIV | Descriptor: | 5-ACETAMIDO-1,3,4-THIADIAZOLE-2-SULFONAMIDE, Carbonic anhydrase 14, GLYCEROL, ... | Authors: | Alterio, V, De Simone, G, Monti, S.M. | Deposit date: | 2013-07-24 | Release date: | 2014-01-01 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | The structural comparison between membrane-associated human carbonic anhydrases provides insights into drug design of selective inhibitors. Biopolymers, 101, 2014
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1Z1H
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![BU of 1z1h by Molmil](/molmil-images/mine/1z1h) | HIV-1 protease complexed with macrocyclic peptidomimetic inhibitor 3 | Descriptor: | N-{(2R)-2-HYDROXY-2-[(8S,11S)-8-ISOPROPYL-6,9-DIOXO-2-OXA-7,10-DIAZABICYCLO[11.2.2]HEPTADECA-1(15),13,16-TRIEN-11-YL]ETHYL}-N-ISOPENTYLBENZENESULFONAMIDE, Pol polyprotein, SULFATE ION | Authors: | Martin, J.L, Begun, J, Schindeler, A, Wickramasinghe, W.A, Alewood, D, Alewood, P.F, Bergman, D.A, Brinkworth, R.I, Abbenante, G, March, D.R, Reid, R.C, Fairlie, D.P. | Deposit date: | 2005-03-04 | Release date: | 2005-03-22 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Molecular recognition of macrocyclic peptidomimetic inhibitors by HIV-1 protease Biochemistry, 38, 1999
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4E4Z
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![BU of 4e4z by Molmil](/molmil-images/mine/4e4z) | |
4M1T
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![BU of 4m1t by Molmil](/molmil-images/mine/4m1t) | Crystal Structure of small molecule vinylsulfonamide 14 covalently bound to K-Ras G12C | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, K-Ras GTPase, N-{1-[(2,4-dichlorophenoxy)acetyl]piperidin-4-yl}ethanesulfonamide | Authors: | Ostrem, J.M, Peters, U, Sos, M.L, Wells, J.A, Shokat, K.M. | Deposit date: | 2013-08-04 | Release date: | 2013-11-27 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.703 Å) | Cite: | K-Ras(G12C) inhibitors allosterically control GTP affinity and effector interactions. Nature, 503, 2013
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1XMG
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![BU of 1xmg by Molmil](/molmil-images/mine/1xmg) | Crystal structure of apo methane monooxygenase hydroxylase from M. capsulatus (Bath) | Descriptor: | CALCIUM ION, Methane monooxygenase component A alpha chain, Methane monooxygenase component A beta chain, ... | Authors: | Sazinsky, M.H, Merkx, M, Cadieux, E, Tang, S, Lippard, S.J. | Deposit date: | 2004-10-02 | Release date: | 2005-01-18 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Preparation and X-ray Structures of Metal-Free, Dicobalt and Dimanganese Forms of Soluble Methane Monooxygenase Hydroxylase from Methylococcus capsulatus (Bath) Biochemistry, 43, 2004
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4MG8
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![BU of 4mg8 by Molmil](/molmil-images/mine/4mg8) | Crystal structure of hERa-LBD (Y537S) in complex with alpha-zearalanol | Descriptor: | 1,2-ETHANEDIOL, Estrogen receptor, GLYCEROL, ... | Authors: | Delfosse, V, Grimaldi, M, Bourguet, W. | Deposit date: | 2013-08-28 | Release date: | 2014-09-03 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Structural and functional profiling of environmental ligands for estrogen receptors. Environ.Health Perspect., 122, 2014
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1XS7
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![BU of 1xs7 by Molmil](/molmil-images/mine/1xs7) | Crystal Structure of a cycloamide-urethane-derived novel inhibitor bound to human brain memapsin 2 (beta-secretase). | Descriptor: | Beta-secretase 1, N-[(4S,5S,7R)-8-({(S)-1-[(BENZYLAMINO)OXOMETHYL]-2-METHYLPROPYL}AMINO)-5-HYDROXY-2,7-DIMETHYL-8-OXO-OCT-4-YL]-(4S,7S)-4 -ISOPROPYL-2,5,9-TRIOXO-1-OXA-3,6,10-TRIAZACYCLOHEXADECANE-7-CARBOXAMIDE | Authors: | Ghosh, A, Devasamudram, T, Hong, L, DeZutter, C, Xu, X, Weerasena, V, Koelsch, G, Bilcer, G, Tang, J. | Deposit date: | 2004-10-18 | Release date: | 2004-12-21 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structure-based design of cycloamide-urethane-derived novel inhibitors of human brain memapsin 2 (beta-secretase). Bioorg.Med.Chem.Lett., 15, 2005
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1ZD4
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![BU of 1zd4 by Molmil](/molmil-images/mine/1zd4) | Human soluble epoxide hydrolase 4-(3-cyclohexyluriedo)-hexanoic acid complex | Descriptor: | 6-{[(CYCLOHEXYLAMINO)CARBONYL]AMINO}HEXANOIC ACID, MAGNESIUM ION, PHOSPHATE ION, ... | Authors: | Gomez, G.A, Morisseau, C, Hammock, B.D, Christianson, D.W. | Deposit date: | 2005-04-14 | Release date: | 2006-03-07 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Human soluble epoxide hydrolase: structural basis of inhibition by 4-(3-cyclohexylureido)-carboxylic acids Protein Sci., 15, 2006
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4MAI
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![BU of 4mai by Molmil](/molmil-images/mine/4mai) | Structure of Aspergillus oryzae AA11 Lytic Polysaccharide Monooxygenase with Cu(I) | Descriptor: | 1,2-ETHANEDIOL, AA11 Lytic Polysaccharide Monooxygenase, CHLORIDE ION, ... | Authors: | Hemsworth, G.R, Henrissat, B, Walton, P.H, Davies, G.J. | Deposit date: | 2013-08-16 | Release date: | 2013-12-18 | Last modified: | 2017-11-15 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Discovery and characterization of a new family of lytic polysaccharide monooxygenases. Nat.Chem.Biol., 10, 2014
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1Z1R
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![BU of 1z1r by Molmil](/molmil-images/mine/1z1r) | HIV-1 protease complexed with Macrocyclic peptidomimetic inhibitor 2 | Descriptor: | 2-[(8S,11S)-11-{(1R)-1-HYDROXY-2-[ISOPENTYL(PHENYLSULFONYL)AMINO]ETHYL}-6,9-DIOXO-2-OXA-7,10-DIAZABICYCLO[11.2.2]HEPTADECA-1(15),13,16-TRIEN-8-YL]ACETAMIDE, Pol polyprotein, SULFATE ION | Authors: | Martin, J.L, Begun, J, Schindeler, A, Wickramasinghe, W.A, Alewood, D, Alewood, P.F, Bergman, D.A, Brinkworth, R.I, Abbenante, G, March, D.R, Reid, R.C, Fairlie, D.P. | Deposit date: | 2005-03-06 | Release date: | 2005-03-22 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Molecular recognition of macrocyclic peptidomimetic inhibitors by HIV-1 protease Biochemistry, 38, 1999
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4MB4
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![BU of 4mb4 by Molmil](/molmil-images/mine/4mb4) | Crystal structure of E153Q mutant of cold-adapted chitinase from Moritella complex with Nag4 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Chitinase 60, GLYCEROL, ... | Authors: | Malecki, P.H, Vorgias, C.E, Rypniewski, W. | Deposit date: | 2013-08-19 | Release date: | 2014-03-19 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.481 Å) | Cite: | Crystal structures of substrate-bound chitinase from the psychrophilic bacterium Moritella marina and its structure in solution Acta Crystallogr.,Sect.D, 70, 2014
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4HMC
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![BU of 4hmc by Molmil](/molmil-images/mine/4hmc) | Crystal structure of cold-adapted chitinase from Moritella marina | Descriptor: | Chitinase 60, GLYCEROL, SODIUM ION | Authors: | Malecki, P.H, Vorgias, C.E, Raczynska, J.E, Rypniewski, W. | Deposit date: | 2012-10-18 | Release date: | 2013-05-01 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structure of a complete four-domain chitinase from Moritella marina, a marine psychrophilic bacterium Acta Crystallogr.,Sect.D, 69, 2013
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1ZD2
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![BU of 1zd2 by Molmil](/molmil-images/mine/1zd2) | Human soluble epoxide hydrolase 4-(3-cyclohexyluriedo)-ethanoic acid complex | Descriptor: | MAGNESIUM ION, N-[(CYCLOHEXYLAMINO)CARBONYL]GLYCINE, PHOSPHATE ION, ... | Authors: | Gomez, G.A, Morisseau, C, Hammock, B.D, Christianson, D.W. | Deposit date: | 2005-04-14 | Release date: | 2006-03-07 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Human soluble epoxide hydrolase: structural basis of inhibition by 4-(3-cyclohexylureido)-carboxylic acids Protein Sci., 15, 2006
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1YWR
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![BU of 1ywr by Molmil](/molmil-images/mine/1ywr) | Crystal Structure Analysis of inactive P38 kinase domain in complex with a Monocyclic Pyrazolone Inhibitor | Descriptor: | 4-(4-FLUOROPHENYL)-1-METHYL-5-(2-{[(1S)-1-PHENYLETHYL]AMINO}PYRIMIDIN-4-YL)-2-PIPERIDIN-4-YL-1,2-DIHYDRO-3H-PYRAZOL-3-ONE, Mitogen-activated protein kinase 14 | Authors: | Golebiowski, A, Townes, J.A, Laufersweiler, M.J, Brugel, T.A, Clark, M.P, Clark, C.M, Djung, J.F, Laughlin, S.K, Sabat, M.P, Bookland, R.G, Vanrens, J.C, De, B, Hsieh, L.C, Janusz, M.J, Walter, R.L, Webster, M.E, Mekel, M.J. | Deposit date: | 2005-02-18 | Release date: | 2005-05-10 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | The development of monocyclic pyrazolone based cytokine synthesis inhibitors. Bioorg.Med.Chem.Lett., 15, 2005
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1ZZL
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![BU of 1zzl by Molmil](/molmil-images/mine/1zzl) | Crystal structure of P38 with triazolopyridine | Descriptor: | 6-[4-(4-FLUOROPHENYL)-1,3-OXAZOL-5-YL]-3-ISOPROPYL[1,2,4]TRIAZOLO[4,3-A]PYRIDINE, Mitogen-activated protein kinase 14 | Authors: | McClure, K.F, Han, S. | Deposit date: | 2005-06-14 | Release date: | 2005-09-13 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Theoretical and Experimental Design of Atypical Kinase Inhibitors: Application to p38 MAP Kinase. J.Med.Chem., 48, 2005
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1ZYJ
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![BU of 1zyj by Molmil](/molmil-images/mine/1zyj) | Human P38 MAP Kinase in Complex with Inhibitor 1a | Descriptor: | 4-PHENOXY-N-(PYRIDIN-2-YLMETHYL)BENZAMIDE, Mitogen-activated protein kinase 14, octyl beta-D-glucopyranoside | Authors: | Karpusas, M, Michelotti, E.L, Springman, E.B. | Deposit date: | 2005-06-10 | Release date: | 2005-11-08 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Two classes of p38alpha MAP kinase inhibitors having a common diphenylether core but exhibiting divergent binding modes. Bioorg.Med.Chem.Lett., 15, 2005
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3FF5
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![BU of 3ff5 by Molmil](/molmil-images/mine/3ff5) | Crystal structure of the conserved N-terminal domain of the peroxisomal matrix-protein-import receptor, Pex14p | Descriptor: | Peroxisomal biogenesis factor 14, decyl 2-trimethylazaniumylethyl phosphate | Authors: | Su, J.-R, Takeda, K, Tamura, S, Fujiki, Y, Miki, K. | Deposit date: | 2008-12-01 | Release date: | 2008-12-30 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Crystal structure of the conserved N-terminal domain of the peroxisomal matrix protein import receptor, Pex14p Proc.Natl.Acad.Sci.USA, 106, 2009
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2FEM
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![BU of 2fem by Molmil](/molmil-images/mine/2fem) | Mutant R188M of the Cytidine Monophosphate Kinase From E. Coli | Descriptor: | Cytidylate kinase | Authors: | Ofiteru, A, Bucurenci, N, Alexov, E, Bertrand, T, Briozzo, P, Munier-Lehmann, H, Tourneux, L, Barzu, O, Gilles, A.M. | Deposit date: | 2005-12-16 | Release date: | 2006-01-10 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structural and functional consequences of single amino acid substitutions in the pyrimidine base binding pocket of Escherichia coli CMP kinase. Febs J., 274, 2007
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3FKN
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![BU of 3fkn by Molmil](/molmil-images/mine/3fkn) | P38 kinase crystal structure in complex with RO7125 | Descriptor: | 3-[2-chloro-5-(methylsulfonyl)phenyl]-6-(2,4-difluorophenoxy)-1H-pyrazolo[3,4-d]pyrimidine, Mitogen-activated protein kinase 14 | Authors: | Kuglstatter, A, Ghate, M. | Deposit date: | 2008-12-17 | Release date: | 2009-12-22 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Mapping Binding Pocket Volume: Potential Applications towards Ligand Design and Selectivity To be Published
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3FMH
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![BU of 3fmh by Molmil](/molmil-images/mine/3fmh) | |
8CJL
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![BU of 8cjl by Molmil](/molmil-images/mine/8cjl) | Crystal structure of human tryptophan hydroxylase 1 in complex with inhibitor TPT-004 | Descriptor: | 3-ethyl-8-[(2-methyl-5~{H}-imidazo[2,1-b][1,3]thiazol-6-yl)methyl]-7-(oxetan-3-ylmethyl)purine-2,6-dione, FE (III) ION, Tryptophan 5-hydroxylase 1 | Authors: | Schuetz, A, Mallow, K, Nazare, M, Specker, E, Heinemann, U. | Deposit date: | 2023-02-13 | Release date: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | Structure-Based Design of Xanthine-Imidazopyridines and -Imidazothiazoles as Highly Potent and In Vivo Efficacious Tryptophan Hydroxylase Inhibitors. J.Med.Chem., 66, 2023
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3FLN
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![BU of 3fln by Molmil](/molmil-images/mine/3fln) | P38 kinase crystal structure in complex with R1487 | Descriptor: | 6-(2,4-difluorophenoxy)-8-methyl-2-(tetrahydro-2H-pyran-4-ylamino)pyrido[2,3-d]pyrimidin-7(8H)-one, Mitogen-activated protein kinase 14 | Authors: | Kuglstatter, A, Knapp, M. | Deposit date: | 2008-12-19 | Release date: | 2009-12-22 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | The Discovery of Pamapimod, R1503 and R1487 as Orally Bioavailable and Highly Selective Inhibitors of p38 Map Kinase To be Published
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3FLY
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![BU of 3fly by Molmil](/molmil-images/mine/3fly) | |