6QR9
 
 | | Crystal structure of TrmD, a tRNA-(N1G37) methyltransferase, from Mycobacterium abscessus in complex with inhibitor | | Descriptor: | 5-azanyl-3-[1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile, tRNA (guanine-N(1)-)-methyltransferase | | Authors: | Thomas, S.E, Whitehouse, A.J, Coyne, A.G, Abell, C, Mendes, V, Blundell, T.L. | | Deposit date: | 2019-02-19 | | Release date: | 2019-09-18 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.42 Å) | | Cite: | Development of Inhibitors againstMycobacterium abscessustRNA (m1G37) Methyltransferase (TrmD) Using Fragment-Based Approaches.
J.Med.Chem., 62, 2019
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7R1P
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7OME
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7MAK
 | | HIV-1 Protease (I84V) in Complex with PU7 (LR3-67) | | Descriptor: | Protease, SULFATE ION, diethyl [(4-{(2S,3R)-4-{(2-ethylbutyl)[(4-methoxyphenyl)sulfonyl]amino}-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate | | Authors: | Lockbaum, G.J, Schiffer, C.A. | | Deposit date: | 2021-03-31 | | Release date: | 2022-04-20 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.972 Å) | | Cite: | HIV-1 Protease in Complex with ligands
To Be Published
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8RJ6
 | | E. coli adenylate kinase in complex with ATP and AMP and Mg2+ as a result of enzymatic AP4A hydrolysis. | | Descriptor: | ADENOSINE MONOPHOSPHATE, ADENOSINE-5'-DIPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, ... | | Authors: | Tischlik, S, Ronge, P, Wolf-Watz, M, Sauer-Eriksson, A.E. | | Deposit date: | 2023-12-20 | | Release date: | 2024-07-10 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Magnesium Induced Structural Preorganization in the Active Site of Adenylate Kinase.
Sci Adv, 2024
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6QOV
 | | Crystal structure of TrmD, a tRNA-(N1G37) methyltransferase, from Mycobacterium abscessus in complex with Fragment 25 (6-Phenyl-3-pyridinyl)methylamine) | | Descriptor: | (6-phenylpyridin-3-yl)methanamine, tRNA (guanine-N(1)-)-methyltransferase | | Authors: | Thomas, S.E, Whitehouse, A.J, Coyne, A.G, Abell, C, Mendes, V, Blundell, T.L. | | Deposit date: | 2019-02-12 | | Release date: | 2020-02-26 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Fragment-based discovery of a new class of inhibitors targeting mycobacterial tRNA modification.
Nucleic Acids Res., 48, 2020
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5L4I
 | | Crystal Structure of Human Transthyretin in Complex with Clonixin | | Descriptor: | 2-(3-chloro-2-methylanilino)pyridine-3-carboxylic acid, SODIUM ION, Transthyretin | | Authors: | Grundstrom, C, Hall, M, Zhang, J, Olofsson, A, Andersson, P, Sauer-Eriksson, A.E. | | Deposit date: | 2016-05-25 | | Release date: | 2016-10-05 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Structure-Based Virtual Screening Protocol for in Silico Identification of Potential Thyroid Disrupting Chemicals Targeting Transthyretin.
Environ. Sci. Technol., 50, 2016
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7MAE
 | | HIV-1 Protease (I84V) in Complex with PU1 (LR3-46) | | Descriptor: | Protease, SULFATE ION, diethyl [(4-{(2S,3R)-4-{[(4-aminophenyl)sulfonyl][(2S)-2-methylbutyl]amino}-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate | | Authors: | Lockbaum, G.J, Schiffer, C.A. | | Deposit date: | 2021-03-31 | | Release date: | 2022-04-20 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.735 Å) | | Cite: | HIV-1 Protease in Complex with ligands
To Be Published
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7M9P
 | | HIV-1 Protease (I84V) in Complex with LR3-55 | | Descriptor: | Protease, SULFATE ION, diethyl ({4-[(2S,3R)-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxy-4-({4-[(1S)-1-hydroxyethyl]benzene-1-sulfonyl}[(2S)-2-methylbutyl]amino)butyl]phenoxy}methyl)phosphonate | | Authors: | Lockbaum, G.J, Schiffer, C.A. | | Deposit date: | 2021-03-31 | | Release date: | 2022-04-20 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.819 Å) | | Cite: | HIV-1 Protease in Complex with ligands
To Be Published
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6QQR
 | | Crystal structure of TrmD, a tRNA-(N1G37) methyltransferase, from Mycobacterium abscessus in complex with inhibitor | | Descriptor: | 1~{H}-indol-5-ylboronic acid, tRNA (guanine-N(1)-)-methyltransferase | | Authors: | Thomas, S.E, Whitehouse, A.J, Coyne, A.G, Abell, C, Mendes, V, Blundell, T.L. | | Deposit date: | 2019-02-19 | | Release date: | 2019-09-18 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.56 Å) | | Cite: | Development of Inhibitors againstMycobacterium abscessustRNA (m1G37) Methyltransferase (TrmD) Using Fragment-Based Approaches.
J.Med.Chem., 62, 2019
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7OMR
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6QQZ
 | | Crystal structure of TrmD, a tRNA-(N1G37) methyltransferase, from Mycobacterium abscessus in complex with inhibitor | | Descriptor: | 5-azanyl-3-[1-(pyridin-3-ylmethyl)indol-6-yl]-1~{H}-pyrazole-4-carbonitrile, SULFATE ION, tRNA (guanine-N(1)-)-methyltransferase | | Authors: | Thomas, S.E, Whitehouse, A.J, Coyne, A.G, Abell, C, Mendes, V, Blundell, T.L. | | Deposit date: | 2019-02-19 | | Release date: | 2019-09-18 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.702 Å) | | Cite: | Development of Inhibitors againstMycobacterium abscessustRNA (m1G37) Methyltransferase (TrmD) Using Fragment-Based Approaches.
J.Med.Chem., 62, 2019
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8GNK
 | | CryoEM structure of cytosol-facing, substrate-bound ratGAT1 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, CHOLESTEROL, ... | | Authors: | Nayak, S.R, Joseph, D, Penmatsa, A. | | Deposit date: | 2022-08-24 | | Release date: | 2023-05-31 | | Last modified: | 2023-11-15 | | Method: | ELECTRON MICROSCOPY (3.1 Å) | | Cite: | Cryo-EM structure of GABA transporter 1 reveals substrate recognition and transport mechanism.
Nat.Struct.Mol.Biol., 30, 2023
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8RSU
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6QYT
 | | Solution NMR of synthetic analogues of nisin and mutacin ring A and ring B - Mutacin I Ring A truncated analogue | | Descriptor: | DAL-LEU-SER-LEU-CYS-ALA | | Authors: | Dickman, R, Mitchell, S.A, Figueiredo, A, Hansen, D.F, Tabor, A.B. | | Deposit date: | 2019-03-09 | | Release date: | 2019-09-11 | | Last modified: | 2023-06-14 | | Method: | SOLUTION NMR | | Cite: | Molecular Recognition of Lipid II by Lantibiotics: Synthesis and Conformational Studies of Analogues of Nisin and Mutacin Rings A and B.
J.Org.Chem., 84, 2019
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8RTC
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6UMX
 | | Structural basis for specific inhibition of extracellular activation of pro/latent myostatin by SRK-015 | | Descriptor: | GL29H4-16 Fab Heavy Chain,GL29H4-16 Fab Heavy Chain, GL29H4-16 Fab Light Chain,GL29H4-16 Fab Light Chain, GLYCEROL, ... | | Authors: | Dagbay, K.B, Treece, E, Streich Jr, F.C, Jackson, J.W, Faucette, R.R, Nikiforov, A, Lin, S.C, Bostion, C.J, Nicholls, S.B, Capili, A.D, Carven, G.J. | | Deposit date: | 2019-10-10 | | Release date: | 2020-02-26 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.79 Å) | | Cite: | Structural basis of specific inhibition of extracellular activation of pro- or latent myostatin by the monoclonal antibody SRK-015.
J.Biol.Chem., 295, 2020
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6E7G
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5ID2
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7QZT
 | | BAZ2A bromodomain in complex with isoquinoline derivative fragment 9 | | Descriptor: | Bromodomain adjacent to zinc finger domain protein 2A, ~{N}-[(3~{S})-pyrrolidin-3-yl]isoquinoline-5-sulfonamide | | Authors: | Dalle Vedove, A, Cazzanelli, G, Caflisch, A, Lolli, G. | | Deposit date: | 2022-01-31 | | Release date: | 2022-09-28 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.183 Å) | | Cite: | Identification of a BAZ2A-Bromodomain Hit Compound by Fragment Growing.
Acs Med.Chem.Lett., 13, 2022
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7MA1
 | | HIV-1 Protease (I84V) in Complex with GRL-98065 | | Descriptor: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(2S,3R)-3-HYDROXY-4-(N-ISOBUTYLBENZO[D][1,3]DIOXOLE-5-SULFONAMIDO)-1-PHENYLBUTAN-2-YLCARBAMATE, Protease, SULFATE ION | | Authors: | Lockbaum, G.J, Schiffer, C.A. | | Deposit date: | 2021-03-31 | | Release date: | 2022-04-27 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.848 Å) | | Cite: | HIV-1 Protease (I84V) in Complex with GRL-98065
To Be Published
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7R0B
 | | BAZ2A bromodomain in complex with acetylpyrrole derivative compound 47 | | Descriptor: | 1,2-ETHANEDIOL, 1-[4-ethyl-2-methyl-5-(2-piperazin-1-yl-1,3-thiazol-4-yl)-1~{H}-pyrrol-3-yl]ethanone, Bromodomain adjacent to zinc finger domain protein 2A, ... | | Authors: | Dalle Vedove, A, Cazzanelli, G, Caflisch, A, Lolli, G. | | Deposit date: | 2022-02-01 | | Release date: | 2022-09-28 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.345 Å) | | Cite: | Identification of a BAZ2A-Bromodomain Hit Compound by Fragment Growing.
Acs Med.Chem.Lett., 13, 2022
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5L91
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6X1R
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7M9Z
 | | HIV-1 Protease (I84V) in Complex with TMC-126 | | Descriptor: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL [(1S,2R)-1-BENZYL-2-HYDROXY-3-{ISOBUTYL[(4-METHOXYPHENYL)SULFONYL]AMINO}PROPYL]CARBAMATE, Protease, SULFATE ION | | Authors: | Lockbaum, G.J, Schiffer, C.A. | | Deposit date: | 2021-03-31 | | Release date: | 2022-04-27 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.828 Å) | | Cite: | HIV-1 Protease (I84V) in Complex with TMC-126
To Be Published
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