3VF7
 
 | | Crystal Structure of HIV-1 Protease Mutant L76V with novel P1'-Ligands GRL-02031 | | Descriptor: | (3aS,5R,6aR)-hexahydro-2H-cyclopenta[b]furan-5-yl [(1S,2R)-1-benzyl-2-hydroxy-3-([(4-methoxyphenyl)sulfonyl]{[(2R)-5-oxopyrrolidin-2-yl]methyl}amino)propyl]carbamate, CHLORIDE ION, GLYCEROL, ... | | Authors: | Yu, X.X, Wang, Y.F, Chang, Y.C.E, Weber, I.T. | | Deposit date: | 2012-01-09 | | Release date: | 2012-11-21 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Potent antiviral HIV-1 protease inhibitor GRL-02031 adapts to the structures of drug resistant mutants with its P1'-pyrrolidinone ring.
J.Med.Chem., 55, 2012
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5LGX
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3VFA
 | | Crystal Structure of HIV-1 Protease Mutant V82A with novel P1'-Ligands GRL-02031 | | Descriptor: | (3aS,5R,6aR)-hexahydro-2H-cyclopenta[b]furan-5-yl [(1S,2R)-1-benzyl-2-hydroxy-3-([(4-methoxyphenyl)sulfonyl]{[(2R)-5-oxopyrrolidin-2-yl]methyl}amino)propyl]carbamate, CHLORIDE ION, SODIUM ION, ... | | Authors: | Yu, X.X, Wang, Y.F, Chang, Y.C.E, Weber, I.T. | | Deposit date: | 2012-01-09 | | Release date: | 2012-11-21 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.43 Å) | | Cite: | Potent antiviral HIV-1 protease inhibitor GRL-02031 adapts to the structures of drug resistant mutants with its P1'-pyrrolidinone ring.
J.Med.Chem., 55, 2012
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7ZDQ
 | | Cryo-EM structure of Human ACE2 bound to a high-affinity SARS CoV-2 mutant | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Processed angiotensin-converting enzyme 2, Spike protein S1 | | Authors: | Bate, N, Savva, C.G, Moody, P.C.E, Brown, E.A, Schwabe, W.R, Brindle, N.P.J, Ball, J.K, Sale, J.E. | | Deposit date: | 2022-03-29 | | Release date: | 2022-05-18 | | Last modified: | 2022-08-10 | | Method: | ELECTRON MICROSCOPY (3.2 Å) | | Cite: | In vitro evolution predicts emerging SARS-CoV-2 mutations with high affinity for ACE2 and cross-species binding.
Plos Pathog., 18, 2022
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3POB
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3POG
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3PON
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3POD
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3POI
 | | Crystal structure of MASP-1 CUB2 domain bound to Methylamine | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CALCIUM ION, METHYLAMINE, ... | | Authors: | Gingras, A.R, Moody, P.C.E, Wallis, R. | | Deposit date: | 2010-11-22 | | Release date: | 2011-08-24 | | Last modified: | 2011-11-30 | | Method: | X-RAY DIFFRACTION (1.701 Å) | | Cite: | Structural Basis of Mannan-Binding Lectin Recognition by Its Associated Serine Protease MASP-1: Implications for Complement Activation.
Structure, 19, 2011
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4LMF
 | | C1s CUB1-EGF-CUB2 | | Descriptor: | CALCIUM ION, Complement C1s subcomponent heavy chain, SODIUM ION | | Authors: | Wallis, R, Venkatraman Girija, U, Moody, P.C.E, Marshall, J.E. | | Deposit date: | 2013-07-10 | | Release date: | 2013-08-07 | | Last modified: | 2018-01-24 | | Method: | X-RAY DIFFRACTION (2.921 Å) | | Cite: | Structural basis of the C1q/C1s interaction and its central role in assembly of the C1 complex of complement activation.
Proc.Natl.Acad.Sci.USA, 110, 2013
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7PTF
 | | Pseudomonas aeruginosa DNA gyrase B 24kDa ATPase subdomain complexed with novobiocin | | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, DNA gyrase subunit B, ... | | Authors: | Cotman, A.E, Zega, A, Zidar, N, Ilas, J, Tomasic, T, Masic, L.P, Mundy, J.E.A, Stevenson, C.E.M, Burton, N, Lawson, D.M, Maxwell, A, Kikelj, D. | | Deposit date: | 2021-09-27 | | Release date: | 2022-10-05 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.32 Å) | | Cite: | Discovery and Hit-to-Lead Optimization of Benzothiazole Scaffold-Based DNA Gyrase Inhibitors with Potent Activity against Acinetobacter baumannii and Pseudomonas aeruginosa.
J.Med.Chem., 66, 2023
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3VFB
 | | Crystal Structure of HIV-1 Protease Mutant N88D with novel P1'-Ligands GRL-02031 | | Descriptor: | (3aS,5R,6aR)-hexahydro-2H-cyclopenta[b]furan-5-yl [(1S,2R)-1-benzyl-2-hydroxy-3-([(4-methoxyphenyl)sulfonyl]{[(2R)-5-oxopyrrolidin-2-yl]methyl}amino)propyl]carbamate, CHLORIDE ION, GLYCEROL, ... | | Authors: | Yu, X.X, Wang, Y.F, Chang, Y.C.E, Weber, I.T. | | Deposit date: | 2012-01-09 | | Release date: | 2012-11-21 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Potent antiviral HIV-1 protease inhibitor GRL-02031 adapts to the structures of drug resistant mutants with its P1'-pyrrolidinone ring.
J.Med.Chem., 55, 2012
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7PTG
 | | Pseudomonas aeruginosa DNA gyrase B 24kDa ATPase subdomain complexed with EBL2888 | | Descriptor: | 2-[[3,4-bis(chloranyl)-5-methyl-1H-pyrrol-2-yl]carbonylamino]-4-[(1S)-1-phenylethoxy]-1,3-benzothiazole-6-carboxylic acid, DNA gyrase subunit B | | Authors: | Cotman, A.E, Zega, A, Zidar, N, Ilas, J, Tomasic, T, Masic, L.P, Mundy, J.E.A, Stevenson, C.E.M, Burton, N, Lawson, D.M, Maxwell, A, Kikelj, D. | | Deposit date: | 2021-09-27 | | Release date: | 2022-10-05 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Discovery and Hit-to-Lead Optimization of Benzothiazole Scaffold-Based DNA Gyrase Inhibitors with Potent Activity against Acinetobacter baumannii and Pseudomonas aeruginosa.
J.Med.Chem., 66, 2023
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7PQI
 | | Acinetobacter baumannii DNA gyrase B 23kDa ATPase subdomain complexed with novobiocin | | Descriptor: | 1,2-ETHANEDIOL, DNA gyrase subunit B, NOVOBIOCIN | | Authors: | Cotman, A.E, Zega, A, Zidar, N, Ilas, J, Tomasic, T, Masic, L.P, Mundy, J.E.A, Stevenson, C.E.M, Burton, N, Lawson, D.M, Maxwell, A, Kikelj, D. | | Deposit date: | 2021-09-17 | | Release date: | 2022-09-28 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Discovery and Hit-to-Lead Optimization of Benzothiazole Scaffold-Based DNA Gyrase Inhibitors with Potent Activity against Acinetobacter baumannii and Pseudomonas aeruginosa.
J.Med.Chem., 66, 2023
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7PQM
 | | Acinetobacter baumannii DNA gyrase B 23kDa ATPase subdomain complexed with EBL2888 | | Descriptor: | 2-[[3,4-bis(chloranyl)-5-methyl-1H-pyrrol-2-yl]carbonylamino]-4-[(1S)-1-phenylethoxy]-1,3-benzothiazole-6-carboxylic acid, CALCIUM ION, DNA gyrase subunit B | | Authors: | Cotman, A.E, Zega, A, Zidar, N, Ilas, J, Tomasic, T, Masic, L.P, Mundy, J.E.A, Stevenson, C.E.M, Burton, N, Lawson, D.M, Maxwell, A, Kikelj, D. | | Deposit date: | 2021-09-17 | | Release date: | 2022-09-28 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Discovery and Hit-to-Lead Optimization of Benzothiazole Scaffold-Based DNA Gyrase Inhibitors with Potent Activity against Acinetobacter baumannii and Pseudomonas aeruginosa.
J.Med.Chem., 66, 2023
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7PQL
 | | Acinetobacter baumannii DNA gyrase B 23kDa ATPase subdomain complexed with EBL2704 | | Descriptor: | 2-[[3,4-bis(chloranyl)-5-methyl-1H-pyrrol-2-yl]carbonylamino]-4-[(1R)-1-phenylethoxy]-1,3-benzothiazole-6-carboxylic acid, 2-[[3,4-bis(chloranyl)-5-methyl-1H-pyrrol-2-yl]carbonylamino]-4-[(1S)-1-phenylethoxy]-1,3-benzothiazole-6-carboxylic acid, DNA gyrase subunit B | | Authors: | Cotman, A.E, Zega, A, Zidar, N, Ilas, J, Tomasic, T, Masic, L.P, Mundy, J.E.A, Stevenson, C.E.M, Burton, N, Lawson, D.M, Maxwell, A, Kikelj, D. | | Deposit date: | 2021-09-17 | | Release date: | 2022-09-28 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Discovery and Hit-to-Lead Optimization of Benzothiazole Scaffold-Based DNA Gyrase Inhibitors with Potent Activity against Acinetobacter baumannii and Pseudomonas aeruginosa.
J.Med.Chem., 66, 2023
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3POE
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3POF
 | | Crystal structure of MASP-1 CUB2 domain bound to Ca2+ | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CALCIUM ION, Mannan-binding lectin serine protease 1, ... | | Authors: | Gingras, A.R, Moody, P.C.E, Wallis, R. | | Deposit date: | 2010-11-22 | | Release date: | 2011-08-24 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.501 Å) | | Cite: | Structural Basis of Mannan-Binding Lectin Recognition by Its Associated Serine Protease MASP-1: Implications for Complement Activation.
Structure, 19, 2011
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7QYR
 | | Crystal structure of RimK from Pseudomonas aeruginosa PAO1 | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Probable alpha-L-glutamate ligase, poly-glutamate | | Authors: | Thompson, C.M.A, Little, R.H, Stevenson, C.E.M, Lawson, D.M, Malone, J.G. | | Deposit date: | 2022-01-29 | | Release date: | 2022-10-05 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structural insights into the mechanism of adaptive ribosomal modification by Pseudomonas RimK.
Proteins, 91, 2023
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7QYS
 | | Crystal structure of RimK from Pseudomonas syringae DC3000 | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Probable alpha-L-glutamate ligase | | Authors: | Thompson, C.M.A, Little, R.H, Stevenson, C.E.M, Lawson, D.M, Malone, J.G. | | Deposit date: | 2022-01-29 | | Release date: | 2022-10-05 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Structural insights into the mechanism of adaptive ribosomal modification by Pseudomonas RimK.
Proteins, 91, 2023
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1VYP
 | | Structure of pentaerythritol tetranitrate reductase W102F mutant and complexed with picric acid | | Descriptor: | FLAVIN MONONUCLEOTIDE, PENTAERYTHRITOL TETRANITRATE REDUCTASE, PICRIC ACID | | Authors: | Barna, T, Moody, P.C.E. | | Deposit date: | 2004-05-04 | | Release date: | 2004-05-26 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.27 Å) | | Cite: | Atomic Resolution Structures and Solution Behavior of Enzyme-Substrate Complexes of Enterobacter Cloacae Pb2 Pentaerythritol Tetranitrate Reductase: Multiple Conformational States and Implications for the Mechanism of Nitroaromatic Explosive Degradation
J.Biol.Chem., 279, 2004
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5NJB
 | | E. coli Microcin-processing metalloprotease TldD/E with actinonin bound | | Descriptor: | 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ACTINONIN, ... | | Authors: | Ghilarov, D, Serebryakova, M, Stevenson, C.E.M, Hearnshaw, S.J, Volkov, D, Maxwell, A, Lawson, D.M, Severinov, K. | | Deposit date: | 2017-03-28 | | Release date: | 2017-10-04 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | The Origins of Specificity in the Microcin-Processing Protease TldD/E.
Structure, 25, 2017
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3R99
 | | Joint Neutron and X-ray structure of Cytochrome c peroxidase | | Descriptor: | Cytochrome c peroxidase, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Blakeley, M.P, Fisher, S.J, Gumiero, A, Moody, P.C.E, Raven, E.L. | | Deposit date: | 2011-03-25 | | Release date: | 2012-04-04 | | Last modified: | 2024-03-20 | | Method: | NEUTRON DIFFRACTION (2.4 Å), X-RAY DIFFRACTION | | Cite: | Hydrogen bonds in heme peroxidases: a combined X-ray and neutron study of cytochrome c peroxidase
To be Published
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5NJF
 | | E. coli Microcin-processing metalloprotease TldD/E (TldD H262A mutant) with pentapeptide bound | | Descriptor: | 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ALA-ALA-ALA-ALA-ALA, ... | | Authors: | Ghilarov, D, Serebryakova, M, Stevenson, C.E.M, Hearnshaw, S.J, Volkov, D, Maxwell, A, Lawson, D.M, Severinov, K. | | Deposit date: | 2017-03-28 | | Release date: | 2017-10-04 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | The Origins of Specificity in the Microcin-Processing Protease TldD/E.
Structure, 25, 2017
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1VYR
 | | Structure of pentaerythritol tetranitrate reductase complexed with picric acid | | Descriptor: | FLAVIN MONONUCLEOTIDE, PENTAERYTHRITOL TETRANITRATE REDUCTASE, PICRIC ACID | | Authors: | Barna, T, Moody, P.C.E. | | Deposit date: | 2004-05-05 | | Release date: | 2004-06-10 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (0.9 Å) | | Cite: | Atomic Resolution Structures and Solution Behavior of Enzyme-Substrate Complexes of Enterobacter Cloacae Pb2 Pentaerythritol Tetranitrate Reductase: Multiple Conformational States and Implications for the Mechanism of Nitroaromatic Explosive Degradation
J.Biol.Chem., 279, 2004
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