7OSL
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1BS8
| PEPTIDE DEFORMYLASE AS ZN2+ CONTAINING FORM IN COMPLEX WITH TRIPEPTIDE MET-ALA-SER | Descriptor: | PROTEIN (MET-ALA-SER), PROTEIN (PEPTIDE DEFORMYLASE), SULFATE ION, ... | Authors: | Becker, A, Schlichting, I, Kabsch, W, Groche, D, Schultz, S, Wagner, A.F.V. | Deposit date: | 1998-09-01 | Release date: | 1999-08-27 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Iron center, substrate recognition and mechanism of peptide deformylase. Nat.Struct.Biol., 5, 1998
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7OR6
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7ORD
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7P51
| CRYSTAL STRUCTURE OF THE SARS-COV-2 MAIN PROTEASE COMPLEXED WITH FRAGMENT F01 | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, N-(5-chloropyridin-2-yl)-3-oxo-2,3-dihydro-1H-indene-1-carboxamide, ... | Authors: | Hanoulle, X, Moschidi, D. | Deposit date: | 2021-07-13 | Release date: | 2021-10-06 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.474 Å) | Cite: | NMR Spectroscopy of the Main Protease of SARS-CoV-2 and Fragment-Based Screening Identify Three Protein Hotspots and an Antiviral Fragment. Angew.Chem.Int.Ed.Engl., 60, 2021
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1M64
| Crystal structure of Q363F mutant flavocytochrome c3 | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, FUMARIC ACID, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Mowat, C.G, Pankhurst, K.L, Miles, C.S, Leys, D, Walkinshaw, M.D, Reid, G.A, Chapman, S.K. | Deposit date: | 2002-07-12 | Release date: | 2002-11-06 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Engineering water to act as an active site acid catalyst in a soluble fumarate reductase Biochemistry, 41, 2002
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6OPH
| phosphorylated ERK2 with GDC-0994 | Descriptor: | 1-[(1~{S})-1-(4-chloranyl-3-fluoranyl-phenyl)-2-oxidanyl-ethyl]-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]pyridin-2-one, Mitogen-activated protein kinase 1 | Authors: | Vigers, G.P, Smith, D. | Deposit date: | 2019-04-25 | Release date: | 2019-07-31 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Activation loop dynamics are controlled by conformation-selective inhibitors of ERK2. Proc.Natl.Acad.Sci.USA, 116, 2019
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3NPU
| Optimization of the in silico designed Kemp eliminase KE70 by computational design and directed evolution | Descriptor: | deoxyribose phosphate aldolase | Authors: | Khersonsky, O, Rothlisberge, D, Wollacott, A.M, Dym, O, Baker, D, Tawfik, D.S, Israel Structural Proteomics Center (ISPC) | Deposit date: | 2010-06-29 | Release date: | 2011-02-09 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Optimization of the in-silico-designed kemp eliminase KE70 by computational design and directed evolution J.Mol.Biol., 407, 2011
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6OBJ
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3NPW
| In silico designed of an improved Kemp eliminase KE70 mutant by computational design and directed evolution | Descriptor: | deoxyribose phosphate aldolase | Authors: | Khersonsky, O, Rothlisberge, D, Wollacott, A.M, Dym, O, Baker, D, Tawfik, D.S, Israel Structural Proteomics Center (ISPC) | Deposit date: | 2010-06-29 | Release date: | 2011-02-09 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.14 Å) | Cite: | Optimization of the in-silico-designed kemp eliminase KE70 by computational design and directed evolution J.Mol.Biol., 407, 2011
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6OEY
| Crystal structure of Trypanothione Reductase from Trypanosoma brucei in complex with inhibitor (+)-5-{5-[1-(Pyrrolidin-1-yl)cyclohexyl]-1,3-thiazol-2-yl}-1-{[(2S)-pyrrolidin-2-yl]methyl}-1H-indole | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 5-{5-[1-(pyrrolidin-1-yl)cyclohexyl]-1,3-thiazol-2-yl}-1-{[(2S)-pyrrolidin-2-yl]methyl}-1H-indole, FLAVIN-ADENINE DINUCLEOTIDE, ... | Authors: | Halgas, O, De Gasparo, R, Harangozo, D, Krauth-Siegel, R.L, Diederich, F, Pai, E.F. | Deposit date: | 2019-03-28 | Release date: | 2019-07-31 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Targeting a Large Active Site: Structure-Based Design of Nanomolar Inhibitors of Trypanosoma brucei Trypanothione Reductase. Chemistry, 25, 2019
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7ORW
| Non-structural protein 10 (nsp10) from SARS CoV-2 in complex with fragment VT00265 | Descriptor: | 1H-benzimidazol-4-amine, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | Authors: | Talibov, V.O, Kozielski, F, Sele, C, Lou, J, Dong, D, Wang, Q, Shi, X, Nyblom, M, Rogstam, A, Krojer, T, Knecht, W, Fisher, S.Z. | Deposit date: | 2021-06-06 | Release date: | 2021-10-20 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Identification of fragments binding to SARS-CoV-2 nsp10 reveals ligand-binding sites in conserved interfaces between nsp10 and nsp14/nsp16. Rsc Chem Biol, 3, 2022
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7OQP
| Crystal structure of the human METTL3-METTL14 complex with compound UOZ113 | Descriptor: | ACETATE ION, N-[[(3R)-1-[6-(1-benzothiophen-4-ylmethylamino)pyrimidin-4-yl]-3-oxidanyl-piperidin-3-yl]methyl]-2-oxidanyl-4-[[(3S)-3-propan-2-yl-2-azaspiro[3.3]heptan-2-yl]methyl]benzamide, N6-adenosine-methyltransferase catalytic subunit, ... | Authors: | Bedi, R.K, Huang, D, Caflisch, A. | Deposit date: | 2021-06-03 | Release date: | 2021-10-20 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structure-Based Design of Inhibitors of the m6A-RNA Writer Enzyme METTL3 Acs Bio Med Chem Au, 2023
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7ORU
| Non-structural protein 10 (nsp10) from SARS CoV-2 in complex with fragment VT00221 | Descriptor: | CHLORIDE ION, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Talibov, V.O, Kozielski, F, Sele, C, Lou, J, Dong, D, Wang, Q, Shi, X, Nyblom, M, Rogstam, A, Krojer, T, Knecht, W, Fisher, S.Z. | Deposit date: | 2021-06-06 | Release date: | 2021-10-20 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.67 Å) | Cite: | Identification of fragments binding to SARS-CoV-2 nsp10 reveals ligand-binding sites in conserved interfaces between nsp10 and nsp14/nsp16. Rsc Chem Biol, 3, 2022
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6OIA
| (1S,3S)-3-amino-4-(perfluoropropan-2-ylidene)cyclopentane-1-carboxylic acid hydrochloride, a potent inhibitor of ornithine aminotransferase | Descriptor: | (1S)-3-amino-4-[(2S)-1,1,1-trifluoro-3-oxopropan-2-yl]cyclopent-3-ene-1-carboxylic acid, GLYCEROL, Ornithine aminotransferase, ... | Authors: | Catlin, D.S, Liu, D, Moschitto, M.J, Doubleday, P.F, Kelleher, N, Silverman, R.B. | Deposit date: | 2019-04-09 | Release date: | 2019-09-18 | Last modified: | 2020-04-01 | Method: | X-RAY DIFFRACTION (1.777 Å) | Cite: | Mechanism of Inactivation of Ornithine Aminotransferase by (1S,3S)-3-Amino-4-(hexafluoropropan-2-ylidenyl)cyclopentane-1-carboxylic Acid. J.Am.Chem.Soc., 141, 2019
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7OQO
| Crystal structure of the human METTL3-METTL14 complex with compound UOZ111 | Descriptor: | 2-oxidanyl-N-[[(3R)-3-oxidanyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methyl]-4-[[(3S)-3-propan-2-yl-2-azaspiro[3.3]heptan-2-yl]methyl]benzamide, ACETATE ION, N6-adenosine-methyltransferase catalytic subunit, ... | Authors: | Bedi, R.K, Huang, D, Caflisch, A. | Deposit date: | 2021-06-03 | Release date: | 2021-10-20 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (3.35 Å) | Cite: | Structure-Based Design of Inhibitors of the m6A-RNA Writer Enzyme METTL3 Acs Bio Med Chem Au, 2023
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7OQL
| Crystal structure of the human METTL3-METTL14 complex with compound UOZ094 | Descriptor: | (3~{R})-1-[6-[(phenylmethyl)amino]pyrimidin-4-yl]-3-[[[6-[[(3~{S})-3-propan-2-yl-2-azoniaspiro[3.3]heptan-2-yl]methyl]naphthalen-1-yl]amino]methyl]piperidin-3-ol, ACETATE ION, N6-adenosine-methyltransferase catalytic subunit, ... | Authors: | Bedi, R.K, Huang, D, Caflisch, A. | Deposit date: | 2021-06-03 | Release date: | 2021-10-20 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structure-Based Design of Inhibitors of the m6A-RNA Writer Enzyme METTL3 Acs Bio Med Chem Au, 2023
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1BMR
| ALPHA-LIKE TOXIN LQH III FROM SCORPION LEIURUS QUINQUESTRIATUS HEBRAEUS, NMR, 25 STRUCTURES | Descriptor: | LQH III ALPHA-LIKE TOXIN | Authors: | Krimm, I, Gilles, N, Sautiere, P, Stankiewicz, M, Pelhate, M, Gordon, D, Lancelin, J.-M. | Deposit date: | 1998-07-24 | Release date: | 1999-02-16 | Last modified: | 2022-02-16 | Method: | SOLUTION NMR | Cite: | NMR structures and activity of a novel alpha-like toxin from the scorpion Leiurus quinquestriatus hebraeus. J.Mol.Biol., 285, 1999
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7ORV
| Non-structural protein 10 (nsp10) from SARS CoV-2 in complex with fragment VT00239 | Descriptor: | CHLORIDE ION, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Talibov, V.O, Kozielski, F, Sele, C, Lou, J, Dong, D, Wang, Q, Shi, X, Nyblom, M, Rogstam, A, Krojer, T, Knecht, W, Fisher, S.Z. | Deposit date: | 2021-06-06 | Release date: | 2021-10-20 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Identification of fragments binding to SARS-CoV-2 nsp10 reveals ligand-binding sites in conserved interfaces between nsp10 and nsp14/nsp16. Rsc Chem Biol, 3, 2022
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7ORR
| Non-structural protein 10 (nsp10) from SARS CoV-2 in complex with fragment VT00022 | Descriptor: | 4-PHENYL-1H-IMIDAZOLE, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | Authors: | Talibov, V.O, Kozielski, F, Sele, C, Lou, J, Dong, D, Wang, Q, Shi, X, Nyblom, M, Rogstam, A, Krojer, T, Knecht, W, Fisher, S.Z. | Deposit date: | 2021-06-06 | Release date: | 2021-10-20 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Identification of fragments binding to SARS-CoV-2 nsp10 reveals ligand-binding sites in conserved interfaces between nsp10 and nsp14/nsp16. Rsc Chem Biol, 3, 2022
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5FMQ
| Crystal structure of the mid, cap-binding, mid-link and 627 domains from avian influenza A virus polymerase PB2 subunit bound to M7GTP H32 crystal form | Descriptor: | 7N-METHYL-8-HYDROGUANOSINE-5'-TRIPHOSPHATE, INFLUENZA A PB2 SUBUNIT | Authors: | Thierry, E, Pflug, A, Hart, D, Cusack, S. | Deposit date: | 2015-11-07 | Release date: | 2016-01-13 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Influenza Polymerase Can Adopt an Alternative Configuration Involving a Radical Repacking of Pb2 Domains. Mol.Cell, 61, 2016
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6OEX
| Crystal structure of Trypanothione Reductase from Trypanosoma brucei in complex with inhibitor 3-(2-{1-[2-(Piperidin-4-yl)ethyl]-1H-indol-5-yl}-5-[1-(pyrrolidin-1-yl)cyclohexyl]-1,3- thiazol-4-yl)-N-(2,2,2-trifluoroethyl)prop-2-yn-1-amine | Descriptor: | 3-(2-{1-[2-(piperidin-4-yl)ethyl]-1H-indol-5-yl}-5-[1-(pyrrolidin-1-yl)cyclohexyl]-1,3-thiazol-4-yl)-N-(2,2,2-trifluoroethyl)prop-2-yn-1-amine, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, FLAVIN-ADENINE DINUCLEOTIDE, ... | Authors: | Halgas, O, De Gasparo, R, Harangozo, D, Krauth-Siegel, R.L, Diederich, F, Pai, E.F. | Deposit date: | 2019-03-28 | Release date: | 2019-07-31 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Targeting a Large Active Site: Structure-Based Design of Nanomolar Inhibitors of Trypanosoma brucei Trypanothione Reductase. Chemistry, 25, 2019
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7P06
| Cryo-EM structure of Pdr5 from Saccharomyces cerevisiae in outward-facing conformation with ADP-orthovanadate/ATP | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, ADP ORTHOVANADATE, MAGNESIUM ION, ... | Authors: | Szewczak-Harris, A, Wagner, M, Du, D, Schmitt, L, Luisi, B.F. | Deposit date: | 2021-06-29 | Release date: | 2021-11-10 | Method: | ELECTRON MICROSCOPY (3.77 Å) | Cite: | Structure and efflux mechanism of the yeast pleiotropic drug resistance transporter Pdr5. Nat Commun, 12, 2021
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7P05
| Cryo-EM structure of Pdr5 from Saccharomyces cerevisiae in inward-facing conformation with ADP/ATP and rhodamine 6G | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, Pleiotropic ABC efflux transporter of multiple drugs, ... | Authors: | Szewczak-Harris, A, Wagner, M, Du, D, Schmitt, L, Luisi, B.F. | Deposit date: | 2021-06-29 | Release date: | 2021-11-10 | Method: | ELECTRON MICROSCOPY (3.13 Å) | Cite: | Structure and efflux mechanism of the yeast pleiotropic drug resistance transporter Pdr5. Nat Commun, 12, 2021
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1TVT
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