8EO7
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![BU of 8eo7 by Molmil](/molmil-images/mine/8eo7) | Crystal structure of metagenomic beta-lactamase LRA-5 Y69Q/V166E mutant at 2.15 Angstrom resolution | Descriptor: | beta-lactamase | Authors: | Power, P, D'Amico Gonzalez, G, Centron, D, Gutkind, G, Handelsman, J, Klinke, S. | Deposit date: | 2022-10-02 | Release date: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Playing beta-Lactamase Evolution: Metagenomic Class A beta-Lactamase LRA-5 is an Inactive Enzyme Capable of Rendering an Active beta-Lactamase by Introduction of Y69Q and V166E Substitutions to be published
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1FAV
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![BU of 1fav by Molmil](/molmil-images/mine/1fav) | THE STRUCTURE OF AN HIV-1 SPECIFIC CELL ENTRY INHIBITOR IN COMPLEX WITH THE HIV-1 GP41 TRIMERIC CORE | Descriptor: | HIV-1 ENVELOPE PROTEIN CHIMERA, PROTEIN (TRANSMEMBRANE GLYCOPROTEIN) | Authors: | Zhou, G, Ferrer, M, Chopra, R, Strassmaier, T, Weissenhorn, W, Skehel, J.J, Oprian, D, Schreiber, S.L, Harrison, S.C, Wiley, D.C. | Deposit date: | 2000-07-13 | Release date: | 2000-08-23 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | The structure of an HIV-1 specific cell entry inhibitor in complex with the HIV-1 gp41 trimeric core. Bioorg.Med.Chem., 8, 2000
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1FCA
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8EZV
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![BU of 8ezv by Molmil](/molmil-images/mine/8ezv) | SARS-CoV-2 Main Protease (Mpro) in Complex with ML2006a | Descriptor: | (1R,2S,5S)-N-{(2S,3R)-4-(azetidin-1-yl)-3-hydroxy-4-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5 | Authors: | Westberg, M, Fernandez, D, Lin, M.Z. | Deposit date: | 2022-11-01 | Release date: | 2023-10-11 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | An orally bioavailable SARS-CoV-2 main protease inhibitor exhibits improved affinity and reduced sensitivity to mutations. Sci Transl Med, 16, 2024
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1F89
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![BU of 1f89 by Molmil](/molmil-images/mine/1f89) | Crystal structure of Saccharomyces cerevisiae Nit3, a member of branch 10 of the nitrilase superfamily | Descriptor: | 32.5 KDA PROTEIN YLR351C | Authors: | Kumaran, D, Eswaramoorthy, S, Studier, F.W, Swaminathan, S, Burley, S.K, New York SGX Research Center for Structural Genomics (NYSGXRC) | Deposit date: | 2000-06-29 | Release date: | 2001-10-04 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Crystal structure of a putative CN hydrolase from yeast Proteins, 52, 2003
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8EZZ
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![BU of 8ezz by Molmil](/molmil-images/mine/8ezz) | SARS-CoV-2 Main Protease (Mpro) in Complex with ML2006a2 | Descriptor: | (1R,2S,5S)-N-{(2S,3R)-4-(3,3-difluoroazetidin-1-yl)-3-hydroxy-4-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5, CHLORIDE ION | Authors: | Westberg, M, Fernandez, D, Lin, M.Z. | Deposit date: | 2022-11-01 | Release date: | 2023-10-11 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | An orally bioavailable SARS-CoV-2 main protease inhibitor exhibits improved affinity and reduced sensitivity to mutations. Sci Transl Med, 16, 2024
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8F2D
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![BU of 8f2d by Molmil](/molmil-images/mine/8f2d) | SARS-CoV-2 Main Protease (Mpro) in Complex with ML4006a | Descriptor: | (1R,2S,5S)-N-[(2S,3R)-4-(azetidin-1-yl)-3-hydroxy-4-oxo-1-(2-oxopiperidin-1-yl)butan-2-yl]-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5, CHLORIDE ION | Authors: | Westberg, M, Fernandez, D, Lin, M.Z. | Deposit date: | 2022-11-07 | Release date: | 2023-10-11 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | An orally bioavailable SARS-CoV-2 main protease inhibitor exhibits improved affinity and reduced sensitivity to mutations. Sci Transl Med, 16, 2024
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6PK6
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![BU of 6pk6 by Molmil](/molmil-images/mine/6pk6) | Human PRPF4B bound to benzothiophene inhibitor 329 | Descriptor: | 4-(5-{[(2-aminophenyl)methyl]carbamoyl}thiophen-2-yl)-1-benzothiophene-2-carboxamide, SULFATE ION, Serine/threonine-protein kinase PRP4 homolog | Authors: | Godoi, P.H.C, Santiago, A.S, Fala, A.M, Ramos, P.Z, Sriranganadane, D, Mascarello, A, Segretti, N, Azevedo, H, Guimaraes, C.R.W, Arruda, P, Elkins, J.M, Counago, R.M, Structural Genomics Consortium (SGC) | Deposit date: | 2019-06-28 | Release date: | 2019-08-28 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | to be published To Be Published
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8EO6
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![BU of 8eo6 by Molmil](/molmil-images/mine/8eo6) | Crystal structure of metagenomic class A beta-lactamase precursor LRA-5 in complex with ceftazidime at 2.35 Angstrom resolution | Descriptor: | ACYLATED CEFTAZIDIME, LRA-5 | Authors: | Power, P, D'Amico Gonzalez, G, Centron, D, Gutkind, G, Handelsman, J, Klinke, S. | Deposit date: | 2022-10-02 | Release date: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Playing beta-Lactamase Evolution: Metagenomic Class A beta-Lactamase LRA-5 is an Inactive Enzyme Capable of Rendering an Active beta-Lactamase by Introduction of Y69Q and V166E Substitutions to be published
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8F02
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![BU of 8f02 by Molmil](/molmil-images/mine/8f02) | SARS-CoV-2 Main Protease (Mpro) in Complex with ML2006a4 | Descriptor: | (1R,2S,5S)-N-{(2S,3R)-4-(3,3-dimethylazetidin-1-yl)-3-hydroxy-4-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5 | Authors: | Westberg, M, Fernandez, D, Lin, M.Z. | Deposit date: | 2022-11-01 | Release date: | 2023-10-11 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | An orally bioavailable SARS-CoV-2 main protease inhibitor exhibits improved affinity and reduced sensitivity to mutations. Sci Transl Med, 16, 2024
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1F8F
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![BU of 1f8f by Molmil](/molmil-images/mine/1f8f) | CRYSTAL STRUCTURE OF BENZYL ALCOHOL DEHYDROGENASE FROM ACINETOBACTER CALCOACETICUS | Descriptor: | BENZYL ALCOHOL DEHYDROGENASE, ETHANOL, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | Authors: | Beauchamp, J.C, Gillooly, D, Warwicker, J, Fewson, C.A, Lapthorn, A.J. | Deposit date: | 2000-06-30 | Release date: | 2003-07-08 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Crystal Structure of Benzyl Alcohol Dehydrogenase from Acinetobacter calcoaceticus To be Published
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8F2C
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![BU of 8f2c by Molmil](/molmil-images/mine/8f2c) | SARS-CoV-2 Main Protease (Mpro) in Complex with ML3006a | Descriptor: | (1R,2S,5S)-N-[(2S,3R)-4-(azetidin-1-yl)-3-hydroxy-4-oxo-1-(2-oxopyrrolidin-1-yl)butan-2-yl]-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5, CHLORIDE ION | Authors: | Westberg, M, Fernandez, D, Lin, M.Z. | Deposit date: | 2022-11-07 | Release date: | 2023-10-11 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | An orally bioavailable SARS-CoV-2 main protease inhibitor exhibits improved affinity and reduced sensitivity to mutations. Sci Transl Med, 16, 2024
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1F97
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![BU of 1f97 by Molmil](/molmil-images/mine/1f97) | SOLUBLE PART OF THE JUNCTION ADHESION MOLECULE FROM MOUSE | Descriptor: | JUNCTION ADHESION MOLECULE, MAGNESIUM ION | Authors: | Kostrewa, D, Brockhaus, M, D'Arcy, A, Dale, G, Bazzoni, G, Dejana, E, Winkler, F, Hennig, M. | Deposit date: | 2000-07-07 | Release date: | 2001-01-10 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | X-ray structure of junctional adhesion molecule: structural basis for homophilic adhesion via a novel dimerization motif. EMBO J., 20, 2001
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1FQ1
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![BU of 1fq1 by Molmil](/molmil-images/mine/1fq1) | CRYSTAL STRUCTURE OF KINASE ASSOCIATED PHOSPHATASE (KAP) IN COMPLEX WITH PHOSPHO-CDK2 | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, CELL DIVISION PROTEIN KINASE 2, CYCLIN-DEPENDENT KINASE INHIBITOR 3, ... | Authors: | Song, H, Hanlon, N, Brown, N.R, Noble, M.E.M, Johnson, L.N, Barford, D. | Deposit date: | 2000-09-01 | Release date: | 2001-05-09 | Last modified: | 2018-03-14 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Phosphoprotein-protein interactions revealed by the crystal structure of kinase-associated phosphatase in complex with phosphoCDK2. Mol.Cell, 7, 2001
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4XX5
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![BU of 4xx5 by Molmil](/molmil-images/mine/4xx5) | Structure of PI3K gamma in complex with an inhibitor | Descriptor: | N-[5-(5-methoxypyridin-3-yl)-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-yl]acetamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | Authors: | Collier, P.N, Messersmith, D, Le Tiran, A, Bandarage, U.K, Boucher, C, Come, J, Cottrell, K.M, Damagnez, V, Doran, J.D, Griffith, J.P, Khare-Pandit, S, Krueger, E.B, Ledeboer, M.W, Ledford, B, Liao, Y, Mahajan, S, Moody, C.S, Wang, T, Xu, J, Aronov, A.M. | Deposit date: | 2015-01-29 | Release date: | 2015-08-05 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.76 Å) | Cite: | Structure of PI3K gamma in complex with an inhibitor To Be Published
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1FBY
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![BU of 1fby by Molmil](/molmil-images/mine/1fby) | CRYSTAL STRUCTURE OF THE HUMAN RXR ALPHA LIGAND BINDING DOMAIN BOUND TO 9-CIS RETINOIC ACID | Descriptor: | (9cis)-retinoic acid, RETINOIC ACID RECEPTOR RXR-ALPHA | Authors: | Egea, P.F, Mitschler, A, Rochel, N, Ruff, M, Chambon, P, Moras, D. | Deposit date: | 2000-07-17 | Release date: | 2000-07-28 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Crystal structure of the human RXRalpha ligand-binding domain bound to its natural ligand: 9-cis retinoic acid. EMBO J., 19, 2000
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1FBM
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![BU of 1fbm by Molmil](/molmil-images/mine/1fbm) | ASSEMBLY DOMAIN OF CARTILAGE OLIGOMERIC MATRIX PROTEIN IN COMPLEX WITH ALL-TRANS RETINOL | Descriptor: | PROTEIN (CARTILAGE OLIGOMERIC MATRIX PROTEIN), RETINOL | Authors: | Guo, Y, Bozic, D, Malashkevich, V.N, Kammerer, R.A, Schulthess, T. | Deposit date: | 2000-07-16 | Release date: | 2000-08-02 | Last modified: | 2018-02-28 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | All-trans retinol, vitamin D and other hydrophobic compounds bind in the axial pore of the five-stranded coiled-coil domain of cartilage oligomeric matrix protein. EMBO J., 17, 1998
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6ZRB
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![BU of 6zrb by Molmil](/molmil-images/mine/6zrb) | |
1FBZ
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![BU of 1fbz by Molmil](/molmil-images/mine/1fbz) | Structure-based design of a novel, osteoclast-selective, nonpeptide Src SH2 inhibitor with in vivo anti-resorptive activity | Descriptor: | PROTO-ONCOGENE TYROSINE-PROTEIN KINASE LCK, {4-[2-ACETYLAMINO-2-(3-CARBAMOYL-2-CYCLOHEXYLMETHOXY-6,7,8,9-TETRAHYDRO-5H-BENZOCYCLOHEPTEN-5YLCARBAMOYL)-ETHYL]-2-PHOSPHONO-PHENYL}-PHOSPHONIC ACID | Authors: | Shakespeare, W, Yang, M, Bohacek, R, Cerasoli, F, Stebbis, K, Sundaramoorthi, R, Vu, C, Pradeepan, S, Metcalf, C, Haraldson, C, Merry, T, Dalgarno, D, Narula, S, Hatada, M, Lu, X, Van Schravendijk, M.R, Adams, S, Violette, S, Smith, J, Guan, W, Bartlett, C, Herson, J, Iuliucci, J, Weigele, M, Sawyer, T. | Deposit date: | 2000-07-17 | Release date: | 2000-08-23 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structure-based design of an osteoclast-selective, nonpeptide src homology 2 inhibitor with in vivo antiresorptive activity. Proc.Natl.Acad.Sci.Usa, 97, 2000
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6P24
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![BU of 6p24 by Molmil](/molmil-images/mine/6p24) | Escherichia coli tRNA synthetase | Descriptor: | 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, ... | Authors: | Kahne, D, Baidin, V, Owens, T.W. | Deposit date: | 2019-05-20 | Release date: | 2020-11-18 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.12 Å) | Cite: | Simple Secondary Amines Inhibit Growth of Gram-Negative Bacteria through Highly Selective Binding to Phenylalanyl-tRNA Synthetase. J.Am.Chem.Soc., 143, 2021
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6P44
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![BU of 6p44 by Molmil](/molmil-images/mine/6p44) | Crystal Structure of Ketosteroid Isomerase D38N mutant from Mycobacterium hassiacum (mhKSI) bound to 3,4-dinitrophenol | Descriptor: | 3,4-dinitrophenol, GUANIDINE, SULFATE ION, ... | Authors: | Yabukarski, F, Doukov, T, Pinney, M, Herschlag, D. | Deposit date: | 2019-05-25 | Release date: | 2020-05-27 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.251 Å) | Cite: | Parallel molecular mechanisms for enzyme temperature adaptation. Science, 371, 2021
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8F7H
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![BU of 8f7h by Molmil](/molmil-images/mine/8f7h) | The condensation domain of surfactin A synthetase C variant 18b in space group P212121 | Descriptor: | GLYCEROL, Surfactin synthetase | Authors: | Frota, N.F, Pistofidis, A, Folger, I.B, Hilvert, D, Schmeing, M. | Deposit date: | 2022-11-18 | Release date: | 2023-11-22 | Last modified: | 2024-06-12 | Method: | X-RAY DIFFRACTION (1.93 Å) | Cite: | High-throughput reprogramming of an NRPS condensation domain. Nat.Chem.Biol., 20, 2024
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4XUG
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![BU of 4xug by Molmil](/molmil-images/mine/4xug) | Crystal structure of Tryptophan Synthase from Salmonella typhimurium in complex with 2-({[4-(Trifluoromethoxy)Phenyl]Sulfonyl}Amino)Ethyl Dihydrogen Phosphate (F9F) inhibitor in the alpha site and ammonium ion in the metal coordination site. | Descriptor: | 1,2-ETHANEDIOL, 2-({[4-(TRIFLUOROMETHOXY)PHENYL]SULFONYL}AMINO)ETHYL DIHYDROGEN PHOSPHATE, AMMONIUM ION, ... | Authors: | Hilario, E, Caulkins, B.G, Young, R.P, Niks, D, Dunn, M.F, Mueller, L.J, Fan, L. | Deposit date: | 2015-01-25 | Release date: | 2016-01-27 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Crystal structure of Tryptophan Synthase from Salmonella typhimurium in complex with 2-({[4-(Trifluoromethoxy)Phenyl]Sulfonyl}Amino)Ethyl Dihydrogen Phosphate (F9F) inhibitor in the alpha site and ammonium ion in the metal coordination site. To Be Published
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8F7I
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![BU of 8f7i by Molmil](/molmil-images/mine/8f7i) | The condensation domain of surfactin A synthetase C variant 18b in space group P43212 | Descriptor: | GLYCEROL, Surfactin synthetase | Authors: | Frota, N.F, Pistofidis, A, Folger, I.B, Hilvert, D, Schmeing, M. | Deposit date: | 2022-11-18 | Release date: | 2023-11-22 | Last modified: | 2024-06-12 | Method: | X-RAY DIFFRACTION (1.58 Å) | Cite: | High-throughput reprogramming of an NRPS condensation domain. Nat.Chem.Biol., 20, 2024
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1FQE
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![BU of 1fqe by Molmil](/molmil-images/mine/1fqe) | CRYSTAL STRUCTURES OF MUTANT (K206A) THAT ABOLISH THE DILYSINE INTERACTION IN THE N-LOBE OF HUMAN TRANSFERRIN | Descriptor: | CARBONATE ION, FE (III) ION, POTASSIUM ION, ... | Authors: | Nurizzo, D, Baker, H.M, Baker, E.N. | Deposit date: | 2000-09-04 | Release date: | 2001-05-16 | Last modified: | 2021-11-03 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Crystal structures and iron release properties of mutants (K206A and K296A) that abolish the dilysine interaction in the N-lobe of human transferrin. Biochemistry, 40, 2001
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