8T0K
 
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8SZ8
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6I31
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7MNG
 | | Crystal Structure of SARS-CoV-2 Main Protease (3CLpro/Mpro) in Complex with Covalent Inhibitor VBY-825 (Partial Occupancy) | | Descriptor: | (2R,3S)-N-cyclopropyl-3-{[(2R)-3-(cyclopropylmethanesulfonyl)-2-{[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino}propanoyl]amino}-2-hydroxypentanamide (non-preferred name), 3C-like proteinase, DIMETHYL SULFOXIDE | | Authors: | Andi, B, Kumaran, D, Soares, A.S, Kreitler, D.F, Shi, W, Jakoncic, J, Fuchs, M.R, Keereetaweep, J, Shanklin, J, McSweeney, S. | | Deposit date: | 2021-04-30 | | Release date: | 2021-05-12 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Hepatitis C virus NS3/4A inhibitors and other drug-like compounds as covalent binders of SARS-CoV-2 main protease.
Sci Rep, 12, 2022
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8TYM
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8TYN
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1OQB
 | | The Crystal Structure of the one-iron form of the di-iron center in Stearoyl Acyl Carrier Protein Desaturase from Ricinus Communis (Castor Bean). | | Descriptor: | Acyl-[acyl-carrier protein] desaturase, FE (II) ION | | Authors: | Moche, M, Shanklin, J, Ghoshal, A.K, Lindqvist, Y. | | Deposit date: | 2003-03-07 | | Release date: | 2003-05-13 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Azide and Acetate Complexes plus two iron-depleted Crystal Structures of the Di-iron Enzyme delta9 Stearoyl-ACP Desaturase-Implications for Oxygen Activation and Catalytic Intermediates
J.Biol.Chem., 278, 2003
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7MRR
 | | Crystal Structure of SARS-CoV-2 Main Protease (3CLpro/Mpro) in Complex with Covalent Inhibitor Leupeptin | | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, LEUPEPTIN | | Authors: | Andi, B, Kumaran, D, Soares, A.S, Kreitler, D.F, Shi, W, Jakoncic, J, Fuchs, M.R, Keereetaweep, J, Shanklin, J, McSweeney, S. | | Deposit date: | 2021-05-08 | | Release date: | 2021-05-19 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.32 Å) | | Cite: | Hepatitis C virus NS3/4A inhibitors and other drug-like compounds as covalent binders of SARS-CoV-2 main protease.
Sci Rep, 12, 2022
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1MU6
 | | Crystal Structure of Thrombin in Complex with L-378,622 | | Descriptor: | 2-(6-CHLORO-3-{[2,2-DIFLUORO-2-(2-PYRIDINYL)ETHYL]AMINO}-2-OXO-1(2H)-PYRAZINYL)-N-[(2-FLUORO-6-PYRIDINYL)METHYL]ACETAMIDE, HIRUDIN IIB, THROMBIN | | Authors: | Burgey, C.S, Robinson, K.A, Lyle, T.A, Sanderson, P.E, Lewis, S.D, Lucas, B.J, Krueger, J.A, Singh, R, Miller-Stein, C, White, R.B, Wong, B, Lyle, E.A, Williams, P.D, Coburn, C.A, Dorsey, B.D, Barrow, J.C, Stranieri, M.T, Holahan, M.A, Sitko, G.R, Cook, J.J, McMasters, D.R, McDonough, C.M, Sanders, W.M, Wallace, A.A, Clayton, F.C, Bohn, D, Leonard, Y.M, Detwiler Jr, T.J, Lynch Jr, J.J, Yan, Y, Chen, Z, Kuo, L, Gardell, S.J, Shafer, J.A, Vacca, J.P.J. | | Deposit date: | 2002-09-23 | | Release date: | 2004-04-06 | | Last modified: | 2021-07-21 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | Metabolism-directed optimization of 3-aminopyrazinone acetamide thrombin inhibitors. Development of an orally bioavailable series containing P1 and P3 pyridines.
J.Med.Chem., 46, 2003
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1MU8
 | | thrombin-hirugen_l-378,650 | | Descriptor: | 2-(6-CHLORO-3-{[2,2-DIFLUORO-2-(2-PYRIDINYL)ETHYL]AMINO}-2-OXO-1(2H)-PYRAZINYL)-N-[(2-FLUORO-3-METHYL-6-PYRIDINYL)METHYL]ACETAMIDE, HIRUDIN IIB, THROMBIN | | Authors: | Burgey, C.S, Robinson, K.A, Lyle, T.A, Sanderson, P.E, Lewis, S.D, Lucas, B.J, Krueger, J.A, Singh, R, Miller-Stein, C, White, R.B, Wong, B, Lyle, E.A, Williams, P.D, Coburn, C.A, Dorsey, B.D, Barrow, J.C, Stranieri, M.T, Holahan, M.A, Sitko, G.R, Cook, J.J, McMasters, D.R, McDonough, C.M, Sanders, W.M, Wallace, A.A, Clayton, F.C, Bohn, D, Leonard, Y.M, Detwiler Jr, T.J, Lynch Jr, J.J, Yan, Y, Chen, Z, Kuo, L, Gardell, S.J, Shafer, J.A, Vacca, J.P.J. | | Deposit date: | 2002-09-23 | | Release date: | 2004-04-06 | | Last modified: | 2021-07-21 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Metabolism-directed optimization of 3-aminopyrazinone acetamide thrombin inhibitors. Development of an orally bioavailable series containing P1 and P3 pyridines.
J.Med.Chem., 46, 2003
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1OQ7
 | | The crystal structure of the iron free (Apo-)form of Stearoyl Acyl Carrier Protein Desaturase from Ricinus Communis (Castor Bean). | | Descriptor: | Acyl-[acyl-carrier protein] desaturase, STRONTIUM ION | | Authors: | Moche, M, Shanklin, J, Ghoshal, A.K, Lindqvist, Y. | | Deposit date: | 2003-03-07 | | Release date: | 2003-05-13 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Azide and Acetate Complexes plus two iron-depleted Crystal Structures of the Di-iron Enzyme delta9 Stearoyl-ACP Desaturase-Implications for Oxygen Activation and Catalytic Intermediates
J.Biol.Chem., 278, 2003
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1OQ4
 | | The Crystal Structure of the Complex between Stearoyl Acyl Carrier Protein Desaturase from Ricinus Communis (Castor Bean) and Azide. | | Descriptor: | AZIDE ION, Acyl-[acyl-carrier protein] desaturase, FE (III) ION | | Authors: | Moche, M, Ghoshal, A.K, Shanklin, J, Lindqvist, Y. | | Deposit date: | 2003-03-07 | | Release date: | 2003-05-13 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Azide and acetate complexes plus two iron-depleted crystal structures of the di-iron enzyme delta 9 stearoyl-ACP desaturase- implications for oxygen activation and catalytic intermediates.
J.Biol.Chem., 278, 2003
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1OQ9
 | | The Crystal Structure of the Complex between Stearoyl Acyl Carrier Protein Desaturase from Ricinus Communis (Castor Bean) and Acetate. | | Descriptor: | ACETATE ION, Acyl-[acyl-carrier protein] desaturase, FE (III) ION | | Authors: | Moche, M, Shanklin, J, Ghoshal, A.K, Lindqvist, Y. | | Deposit date: | 2003-03-07 | | Release date: | 2003-05-13 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Azide and Acetate Complexes plus two iron-depleted Crystal Structures of the Di-iron Enzyme delta9 Stearoyl-ACP Desaturase-Implications for Oxygen Activation and Catalytic Intermediates
J.Biol.Chem., 278, 2003
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2W06
 | | Structure of CDK2 in complex with an imidazolyl pyrimidine, compound 5c | | Descriptor: | 4-{[4-(1-CYCLOPROPYL-2-METHYL-1H-IMIDAZOL-5-YL)PYRIMIDIN-2-YL]AMINO}-N-METHYLBENZENESULFONAMIDE, CELL DIVISION PROTEIN KINASE 2 | | Authors: | Anderson, M, Andrews, D.M, Barker, A.J, Brassington, C.A, Byth, K.F, Culshaw, J.D, Finlay, M.R.V, Fisher, E, Mcmiken, H.H.J, Green, C.P, Heaton, D.W, Nash, I.A, Newcombe, N.J, Oakes, S.E, Roberts, A, Stanway, J.J, Thomas, A.P, Tucker, J.A, Weir, H.M. | | Deposit date: | 2008-08-08 | | Release date: | 2008-09-23 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.04 Å) | | Cite: | Imidazoles: Sar and Development of a Potent Class of Cyclin-Dependent Kinase Inhibitors
Bioorg.Med.Chem.Lett., 18, 2008
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6FZ6
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6Z20
 | | Structure of the EC2 domain of CD9 in complex with nanobody 4C8 | | Descriptor: | CD9 antigen, CHLORIDE ION, GLYCEROL, ... | | Authors: | Oosterheert, W, Manshande, J, Pearce, N.M, Lutz, M, Gros, P. | | Deposit date: | 2020-05-14 | | Release date: | 2020-09-23 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.68 Å) | | Cite: | Implications for tetraspanin-enriched microdomain assembly based on structures of CD9 with EWI-F.
Life Sci Alliance, 3, 2020
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7LJL
 | | Structure of the Enterobacter cloacae CD-NTase CdnD in complex with ATP | | Descriptor: | 1,2-ETHANEDIOL, ADENOSINE-5'-TRIPHOSPHATE, Cyclic AMP-AMP-GMP synthase, ... | | Authors: | Govande, A, Lowey, B, Eaglesham, J.B, Whiteley, A.W, Kranzusch, P.J. | | Deposit date: | 2021-01-29 | | Release date: | 2021-06-02 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Molecular basis of CD-NTase nucleotide selection in CBASS anti-phage defense.
Cell Rep, 35, 2021
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7LJM
 | | Structure of the Salmonella enterica CD-NTase CdnD in complex with GTP | | Descriptor: | CD-NTase, GUANOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION | | Authors: | Govande, A, Lowey, B, Eaglesham, J.B, Whiteley, A.W, Kranzusch, P.J. | | Deposit date: | 2021-01-29 | | Release date: | 2021-06-02 | | Last modified: | 2024-06-05 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Molecular basis of CD-NTase nucleotide selection in CBASS anti-phage defense.
Cell Rep, 35, 2021
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7LJN
 | | Structure of the Bradyrhizobium diazoefficiens CD-NTase CdnG in complex with GTP | | Descriptor: | CD-NTase, GUANOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION | | Authors: | Govande, A, Lowey, B, Eaglesham, J.B, Whiteley, A.T, Kranzusch, P.J. | | Deposit date: | 2021-01-29 | | Release date: | 2021-06-02 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Molecular basis of CD-NTase nucleotide selection in CBASS anti-phage defense.
Cell Rep, 35, 2021
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1MUE
 | | Thrombin-Hirugen-L405,426 | | Descriptor: | 2-(6-CHLORO-3-{[2,2-DIFLUORO-2-(1-OXIDO-2-PYRIDINYL)ETHYL]AMINO}-2-OXO-1(2H)-PYRAZINYL)-N-[(2-FLUOROPHENYL)METHYL]ACETAMIDE, HIRUDIN IIB, THROMBIN | | Authors: | Burgey, C.S, Robinson, K.A, Lyle, T.A, Nantermet, P.G, Selnick, H.G, Isaacs, R.C, Lewis, S.D, Lucas, B.J, Krueger, J.A, Singh, R, Miller-Stein, C, White, R.B, Wong, B, Lyle, E.A, Stranieri, M.T, Cook, J.J, McMasters, D.R, Pellicore, J.M, Pal, S, Wallace, A.A, Clayton, F.C, Bohn, D, Welsh, D.C, Lynch, J.J, Yan, Y, Chen, Z, Kuo, L, Gardell, S.J, Shafer, J.A, Vacca, J.P. | | Deposit date: | 2002-09-23 | | Release date: | 2004-04-06 | | Last modified: | 2013-03-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Pharmacokinetic optimization of 3-amino-6-chloropyrazinone acetamide thrombin inhibitors. Implementation of P3 pyridine N-oxides to deliver an orally bioavailable series containing P1 N-benzylamides.
Bioorg.Med.Chem.Lett., 13, 2003
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6F1H
 | | C1rC1s complex | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-beta-D-galactopyranose-(1-4)-alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | | Authors: | Almitairi, J.O.M, Venkatraman Girija, U, Furze, C.M, Simpson-Gray, X, Badakshi, F, Marshall, J.E, Mitchell, D.A, Moody, P.C.E, Wallis, R. | | Deposit date: | 2017-11-22 | | Release date: | 2018-01-17 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (4.5 Å) | | Cite: | Structure of the C1r-C1s interaction of the C1 complex of complement activation.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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6F1C
 | | C1rC1s complex | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, Complement C1r subcomponent, ... | | Authors: | Almitairi, J.O.M, Venkatraman Girija, U, Furze, C.M, Simpson-Gray, X, Badakshi, F, Marshall, J.E, Mitchell, D.A, Moody, P.C.E, Wallis, R. | | Deposit date: | 2017-11-21 | | Release date: | 2018-01-17 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (4.2 Å) | | Cite: | Structure of the C1r-C1s interaction of the C1 complex of complement activation.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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6F39
 | | C1r homodimer CUB1-EGF-CUB2 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, Complement C1r subcomponent, ... | | Authors: | Almitairi, J.O.M, Venkatraman Girija, U, Furze, C.M, Simpson-Gray, X, Badakshi, F, Marshall, J.E, Mitchell, D.A, Moody, P.C.E, Wallis, R. | | Deposit date: | 2017-11-28 | | Release date: | 2018-01-24 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (5.801 Å) | | Cite: | Structure of the C1r-C1s interaction of the C1 complex of complement activation.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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1LRH
 | | Crystal structure of auxin-binding protein 1 in complex with 1-naphthalene acetic acid | | Descriptor: | NAPHTHALEN-1-YL-ACETIC ACID, ZINC ION, alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]alpha-D-mannopyranose-(1-6)-beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Woo, E.J, Marshall, J, Bauly, J, Chen, J.-G, Venis, M, Napier, R.M, Pickersgill, R.W. | | Deposit date: | 2002-05-15 | | Release date: | 2002-06-19 | | Last modified: | 2021-11-10 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystal structure of auxin-binding protein 1 in complex with auxin.
EMBO J., 21, 2002
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7LJO
 | | Structure of the Bacteroides fragilis CD-NTase CdnB in complex with ADP | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, CD-NTase, MAGNESIUM ION | | Authors: | Govande, A, Lowey, B, Eaglesham, J.B, Whiteley, A.T, Kranzusch, P.J. | | Deposit date: | 2021-01-29 | | Release date: | 2021-06-02 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.76 Å) | | Cite: | Molecular basis of CD-NTase nucleotide selection in CBASS anti-phage defense.
Cell Rep, 35, 2021
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