3PUP
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![BU of 3pup by Molmil](/molmil-images/mine/3pup) | Structure of Glycogen Synthase Kinase 3 beta (GSK3B) in complex with a ruthenium octasporine ligand (OS1) | Descriptor: | Glycogen synthase kinase-3 beta, Ruthenium octasporine | Authors: | Filippakopoulos, P, Kraling, K, Essen, L.O, Meggers, E, Knapp, S. | Deposit date: | 2010-12-06 | Release date: | 2010-12-22 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.99 Å) | Cite: | Structurally sophisticated octahedral metal complexes as highly selective protein kinase inhibitors. J.Am.Chem.Soc., 133, 2011
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5JRQ
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![BU of 5jrq by Molmil](/molmil-images/mine/5jrq) | BRAFV600E Kinase Domain In Complex with Chemically Linked Vemurafenib Inhibitor VEM-6-VEM | Descriptor: | DIMETHYL SULFOXIDE, GLYCEROL, N-{2,4-difluoro-3-[5-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl}propane-1-sulfonamide, ... | Authors: | Grasso, M.J, Marmorstein, R. | Deposit date: | 2016-05-06 | Release date: | 2016-09-14 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.287 Å) | Cite: | Chemically Linked Vemurafenib Inhibitors Promote an Inactive BRAF(V600E) Conformation. Acs Chem.Biol., 11, 2016
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5JSM
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5U2J
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3ZQD
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![BU of 3zqd by Molmil](/molmil-images/mine/3zqd) | B. subtilis L,D-transpeptidase | Descriptor: | L, D-TRANSPEPTIDASE YKUD | Authors: | Lecoq, L, Simorre, J.-P, Bougault, C, Arthur, M, Hugonnet, J.-E, Veckerle, C, Pessey, O. | Deposit date: | 2011-06-09 | Release date: | 2012-05-23 | Last modified: | 2024-06-19 | Method: | SOLUTION NMR | Cite: | Dynamics Induced by Beta-Lactam Antibiotics in the Active Site of Bacillus subtilis L,D-Transpeptidase. Structure, 20, 2012
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4WJY
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![BU of 4wjy by Molmil](/molmil-images/mine/4wjy) | Esherichia coli nitrite reductase NrfA H264N | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, Cytochrome c-552, ... | Authors: | Clarke, T.A, Edwards, M.J, Lockwood, C.W.J. | Deposit date: | 2014-10-01 | Release date: | 2015-03-11 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Resolution of key roles for the distal pocket histidine in cytochrome C nitrite reductases. J.Am.Chem.Soc., 137, 2015
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6PGQ
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4A52
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![BU of 4a52 by Molmil](/molmil-images/mine/4a52) | NMR structure of the imipenem-acylated L,D-transpeptidase from Bacillus subtilis | Descriptor: | (5R)-5-[(1S,2R)-1-formyl-2-hydroxypropyl]-3-[(2-{[(E)-iminomethyl]amino}ethyl)sulfanyl]-4,5-dihydro-1H-pyrrole-2-carboxylic acid, PUTATIVE L, D-TRANSPEPTIDASE YKUD | Authors: | Lecoq, L, Simorre, J, Bougault, C, Arthur, M, Hugonnet, J, Veckerle, C, Pessey, O. | Deposit date: | 2011-10-24 | Release date: | 2012-05-30 | Last modified: | 2018-01-24 | Method: | SOLUTION NMR | Cite: | Dynamics Induced by Beta-Lactam Antibiotics in the Active Site of Bacillus subtilis L,D-Transpeptidase. Structure, 20, 2012
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7KQD
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![BU of 7kqd by Molmil](/molmil-images/mine/7kqd) | Prefusion RSV F Bound to RV521 | Descriptor: | 1'-{[5-(aminomethyl)-1-(4,4,4-trifluorobutyl)-1H-benzimidazol-2-yl]methyl}-6'-fluorospiro[cyclopropane-1,3'-indol]-2'(1'H)-one, Fusion glycoprotein F0, SULFATE ION | Authors: | McLellan, J.S. | Deposit date: | 2020-11-14 | Release date: | 2021-04-21 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.94 Å) | Cite: | Discovery of Sisunatovir (RV521), an Inhibitor of Respiratory Syncytial Virus Fusion. J.Med.Chem., 64, 2021
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7UOQ
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![BU of 7uoq by Molmil](/molmil-images/mine/7uoq) | CRYSTAL STRUCTURE OF HIV-1 INTEGRASE COMPLEXED WITH (2S)-2-(TERT-BUTOXY)-2-(5-{2-[(2-CHLORO-6-M ETHYLPHENYL)METHYL]-1,2,3,4-TETRAHYDROISOQUINOLIN-6-YL}-4- (4,4-DIMETHYLPIPERIDIN-1-YL)-2-METHYLPYRIDIN-3-YL)ACETIC ACID | Descriptor: | (2S)-tert-butoxy[(5M)-5-{2-[(2-chloro-6-methylphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-6-yl}-4-(4,4-dimethylpiperidin-1-yl)-2-methylpyridin-3-yl]acetic acid, Integrase, SULFATE ION | Authors: | Lewis, H.A, Muckelbauer, J.K. | Deposit date: | 2022-04-13 | Release date: | 2022-07-06 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.8867 Å) | Cite: | Discovery and Preclinical Profiling of GSK3839919, a Potent HIV-1 Allosteric Integrase Inhibitor. Acs Med.Chem.Lett., 13, 2022
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5FCM
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![BU of 5fcm by Molmil](/molmil-images/mine/5fcm) | CrBld10-N 1-70 | Descriptor: | Basal body protein, ISOPROPYL ALCOHOL, SULFATE ION | Authors: | Kraatz, S.H.W, Steinmetz, M.O. | Deposit date: | 2015-12-15 | Release date: | 2016-07-20 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.229 Å) | Cite: | The Human Centriolar Protein CEP135 Contains a Two-Stranded Coiled-Coil Domain Critical for Microtubule Binding. Structure, 24, 2016
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5FCN
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![BU of 5fcn by Molmil](/molmil-images/mine/5fcn) | microtubule binding domain of human CEP135 | Descriptor: | Centrosomal protein of 135 kDa | Authors: | Kraatz, S.H.W. | Deposit date: | 2015-12-15 | Release date: | 2016-07-20 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | The Human Centriolar Protein CEP135 Contains a Two-Stranded Coiled-Coil Domain Critical for Microtubule Binding. Structure, 24, 2016
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7U2U
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![BU of 7u2u by Molmil](/molmil-images/mine/7u2u) | CRYSTAL STRUCTURE OF HIV-1 INTEGRASE COMPLEXED WITH Compound-2a AKA (2S)-2-(TERT-BUTOXY)-2-[7-(4,4-DIMETHYLPIPE RIDIN-1-YL)-8-{4-[2-(4-FLUOROPHENYL)ETHOXY]PHENYL}-2,5-DIM ETHYLIMIDAZO[1,2-A]PYRIDIN-6-YL]ACETIC ACID | Descriptor: | (2S)-tert-butoxy[(4S)-7-(4,4-dimethylpiperidin-1-yl)-8-{4-[2-(4-fluorophenyl)ethoxy]phenyl}-2,5-dimethylimidazo[1,2-a]pyridin-6-yl]acetic acid, Integrase, SULFATE ION | Authors: | Khan, J.A, lewis, H, Kish, K. | Deposit date: | 2022-02-24 | Release date: | 2022-06-08 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.839 Å) | Cite: | Scaffold modifications to the 4-(4,4-dimethylpiperidinyl) 2,6-dimethylpyridinyl class of HIV-1 allosteric integrase inhibitors. Bioorg.Med.Chem., 67, 2022
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2BS3
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2BS4
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![BU of 2bs4 by Molmil](/molmil-images/mine/2bs4) | GLU C180 -> ILE VARIANT QUINOL:FUMARATE REDUCTASE FROMWOLINELLA SUCCINOGENES | Descriptor: | 2,3-DIMETHYL-1,4-NAPHTHOQUINONE, CITRIC ACID, DODECYL-BETA-D-MALTOSIDE, ... | Authors: | Lancaster, C.R.D. | Deposit date: | 2005-05-14 | Release date: | 2005-12-13 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.76 Å) | Cite: | Experimental Support for the E-Pathway Hypothesis of Coupled Transmembrane Electron and Proton Transfer in Dihemic Quinol:Fumarate Reductase Proc.Natl.Acad.Sci.USA, 102, 2005
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8FIU
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![BU of 8fiu by Molmil](/molmil-images/mine/8fiu) | Potent long-acting inhibitors targeting HIV-1 capsid based on a versatile quinazolin-4-one scaffold | Descriptor: | 1,2-ETHANEDIOL, HIV-1 capsid, N-[(1S)-1-{(3P)-3-{4-chloro-3-[(methanesulfonyl)amino]-1-methyl-1H-indazol-7-yl}-7-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-oxo-3,4-dihydroquinazolin-2-yl}-2-(3,5-difluorophenyl)ethyl]-2-[(3bS,4aR)-3-(difluoromethyl)-5,5-difluoro-3b,4,4a,5-tetrahydro-1H-cyclopropa[3,4]cyclopenta[1,2-c]pyrazol-1-yl]acetamide | Authors: | Nolte, R.T. | Deposit date: | 2022-12-16 | Release date: | 2023-02-15 | Method: | X-RAY DIFFRACTION (1.56 Å) | Cite: | Potent Long-Acting Inhibitors Targeting the HIV-1 Capsid Based on a Versatile Quinazolin-4-one Scaffold. J.Med.Chem., 66, 2023
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2BS2
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![BU of 2bs2 by Molmil](/molmil-images/mine/2bs2) | QUINOL:FUMARATE REDUCTASE FROM WOLINELLA SUCCINOGENES | Descriptor: | DODECYL-BETA-D-MALTOSIDE, FE2/S2 (INORGANIC) CLUSTER, FE3-S4 CLUSTER, ... | Authors: | Lancaster, C.R.D. | Deposit date: | 2005-05-14 | Release date: | 2006-10-25 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | Evidence for Transmembrane Proton Transfer in a Dihaem-Containing Membrane Protein Complex. Embo J., 25, 2006
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5VAR
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![BU of 5var by Molmil](/molmil-images/mine/5var) | |
3RAE
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![BU of 3rae by Molmil](/molmil-images/mine/3rae) | Quinolone(Levofloxacin)-DNA cleavage complex of type IV topoisomerase from S. pneumoniae | Descriptor: | (3S)-9-fluoro-3-methyl-10-(4-methylpiperazin-1-yl)-7-oxo-2,3-dihydro-7H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylic acid, 5'-D(*CP*AP*TP*GP*AP*AP*T)-3', 5'-D(*CP*GP*TP*GP*CP*AP*T)-3', ... | Authors: | Laponogov, I, Pan, X.-S, Veselkov, D.A, McAuley, K.E, Fisher, L.M, Sanderson, M.R. | Deposit date: | 2011-03-28 | Release date: | 2012-04-25 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Structure of a quinolone-stabilized cleavage complex of topoisomerase IV from Klebsiella pneumoniae and comparison with a related Streptococcus pneumoniae complex. Acta Crystallogr.,Sect.D, 72, 2016
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3BNG
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![BU of 3bng by Molmil](/molmil-images/mine/3bng) | W. succinogenes NrfA Y218F | Descriptor: | ACETATE ION, CALCIUM ION, Cytochrome c-552, ... | Authors: | Lukat, P, Einsle, O. | Deposit date: | 2007-12-14 | Release date: | 2008-02-26 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Binding and Reduction of Sulfite by Cytochrome c Nitrite Reductase Biochemistry, 47, 2008
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3BNJ
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![BU of 3bnj by Molmil](/molmil-images/mine/3bnj) | W. succinogenes NrfA Y218F Sulfite Complex | Descriptor: | ACETATE ION, CALCIUM ION, Cytochrome c-552, ... | Authors: | Lukat, P, Einsle, O. | Deposit date: | 2007-12-14 | Release date: | 2008-02-26 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Binding and Reduction of Sulfite by Cytochrome c Nitrite Reductase Biochemistry, 47, 2008
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3BNF
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![BU of 3bnf by Molmil](/molmil-images/mine/3bnf) | W. succinogenes NrfA Sulfite Complex | Descriptor: | ACETATE ION, CALCIUM ION, Cytochrome c-552, ... | Authors: | Lukat, P, Einsle, O. | Deposit date: | 2007-12-14 | Release date: | 2008-02-26 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Binding and Reduction of Sulfite by Cytochrome c Nitrite Reductase Biochemistry, 47, 2008
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3BNH
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![BU of 3bnh by Molmil](/molmil-images/mine/3bnh) | W. succinogenes NrfA Y218F Nitrite Complex | Descriptor: | ACETATE ION, CALCIUM ION, Cytochrome c-552, ... | Authors: | Lukat, P, Einsle, O. | Deposit date: | 2007-12-14 | Release date: | 2008-02-26 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Binding and Reduction of Sulfite by Cytochrome c Nitrite Reductase Biochemistry, 47, 2008
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1E7P
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![BU of 1e7p by Molmil](/molmil-images/mine/1e7p) | QUINOL:FUMARATE REDUCTASE FROM WOLINELLA SUCCINOGENES | Descriptor: | DODECYL-BETA-D-MALTOSIDE, FE2/S2 (INORGANIC) CLUSTER, FE3-S4 CLUSTER, ... | Authors: | Lancaster, C.R.D, Kroeger, A. | Deposit date: | 2000-09-01 | Release date: | 2001-04-09 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | A Third Crystal Form of Wolinella Succinogenes Quinol:Fumarate Reductase Reveals Domain Closure at the Site of Fumarate Reduction Eur.J.Biochem., 268, 2001
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2M32
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![BU of 2m32 by Molmil](/molmil-images/mine/2m32) | Alpha-1 integrin I-domain in complex with GLOGEN triple helical peptide | Descriptor: | GLOGEN peptide, Integrin alpha-1, MAGNESIUM ION | Authors: | Chin, Y, Headey, S, Mohanty, B, McEwan, P, Swarbrick, J, Mulhern, T, Emsley, J, Simpson, J, Scanlon, M. | Deposit date: | 2013-01-07 | Release date: | 2013-11-06 | Last modified: | 2014-02-12 | Method: | SOLUTION NMR | Cite: | The Structure of Integrin alpha 1I Domain in Complex with a Collagen-mimetic Peptide. J.Biol.Chem., 288, 2013
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