7BKV
 
 | | Endothiapepsin structure obtained at 100K with fragment AC39729 bound | | Descriptor: | 5-fluoranylpyridin-2-amine, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, ... | | Authors: | Engilberge, S, Huang, C.-Y, Smith, K.M.L, Eris, D, Marsh, M, Wang, M, Wojdyla, J.A. | | Deposit date: | 2021-01-17 | | Release date: | 2022-03-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.24 Å) | | Cite: | Endothiapepsin structure obtained at 100K with fragment AC39729 bound
To Be Published
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7LZ0
 | | Structure of glutamate receptor-like channel GLR3.4 ligand-binding domain in complex with glutamate | | Descriptor: | CHLORIDE ION, GLUTAMIC ACID, GLYCEROL, ... | | Authors: | Gangwar, S.P, Green, M.N, Sobolevsky, A.I. | | Deposit date: | 2021-03-08 | | Release date: | 2021-07-28 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.29 Å) | | Cite: | Structure of the Arabidopsis thaliana glutamate receptor-like channel GLR3.4.
Mol.Cell, 81, 2021
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7BKS
 | | 100K endothiapepsin structure obtained in presence of 40 mM DMSO | | Descriptor: | DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, Endothiapepsin, ... | | Authors: | Engilberge, S, Huang, C.-Y, Smith, K.M.L, Eris, D, Marsh, M, Wang, M, Wojdyla, J.A. | | Deposit date: | 2021-01-17 | | Release date: | 2022-03-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.24 Å) | | Cite: | 100K endothiapepsin structure obtained in presence of 40 mM DMSO
To Be Published
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7BKU
 | | Endothiapepsin structure obtained at 100K with fragment JFD03909 bound | | Descriptor: | 1,10-PHENANTHROLINE, DIMETHYL SULFOXIDE, Endothiapepsin | | Authors: | Engilberge, S, Huang, C.-Y, Smith, K.M.L, Eris, D, Marsh, M, Wang, M, Wojdyla, J.A. | | Deposit date: | 2021-01-17 | | Release date: | 2022-03-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Endothiapepsin structure obtained at 100K with fragment JFD03909 bound
To Be Published
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7BKZ
 | | Endothiapepsin structure obtained at 298K after a soaking with fragment AC39729 from a dataset collected with JUNGFRAU detector | | Descriptor: | DIMETHYL SULFOXIDE, Endothiapepsin | | Authors: | Engilberge, S, Huang, C.-Y, Leonarski, F, Wojdyla, J.A, Marsh, M, Olieric, V, Wang, M. | | Deposit date: | 2021-01-17 | | Release date: | 2022-03-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Endothiapepsin structure obtained at 298K after a soaking with fragment AC39729 from a dataset collected with JUNGFRAU detector
To Be Published
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7LOG
 | | T4 lysozyme mutant L99A in complex with 3-butylpyridine | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 3-butylpyridine, BETA-MERCAPTOETHANOL, ... | | Authors: | Kamenik, A.S, Singh, I, Lak, P, Balius, T.E, Liedl, K.R, Shoichet, B.K. | | Deposit date: | 2021-02-10 | | Release date: | 2021-08-25 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (0.99 Å) | | Cite: | Energy penalties enhance flexible receptor docking in a model cavity.
Proc.Natl.Acad.Sci.USA, 118, 2021
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7K9Y
 | | GsI-IIC RT Template-Switching Complex (twinned) | | Descriptor: | 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE, DNA (5'-D(*CP*TP*CP*CP*AP*GP*GP*CP*AP*AP*C)-3'), MAGNESIUM ION, ... | | Authors: | Stamos, J.L, Lentzsch, A.M. | | Deposit date: | 2020-09-29 | | Release date: | 2021-08-18 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Structural basis for template switching by a group II intron-encoded non-LTR-retroelement reverse transcriptase.
J.Biol.Chem., 297, 2021
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7B3U
 | | OXA-10 beta-lactamase with covalent modification | | Descriptor: | Beta-lactamase OXA-10, DI(HYDROXYETHYL)ETHER, SODIUM ION, ... | | Authors: | Lang, P.A, Brem, J, Schofield, C.J. | | Deposit date: | 2020-12-01 | | Release date: | 2022-01-12 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.598 Å) | | Cite: | Studies on enmetazobactam clarify mechanisms of widely used beta-lactamase inhibitors.
Proc.Natl.Acad.Sci.USA, 119, 2022
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7B3S
 | | OXA-10 beta-lactamase with S67Dha modification | | Descriptor: | Beta-lactamase OXA-10, CARBON DIOXIDE, SODIUM ION, ... | | Authors: | Lang, P.A, Brem, J, Schofield, C.J. | | Deposit date: | 2020-12-01 | | Release date: | 2022-01-12 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Studies on enmetazobactam clarify mechanisms of widely used beta-lactamase inhibitors.
Proc.Natl.Acad.Sci.USA, 119, 2022
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7B3R
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7C44
 | | Crystal structure of the p53-binding domain of human MdmX protein in complex with Nutlin3a | | Descriptor: | 1,4,7,10,13,16-HEXAOXACYCLOOCTADECANE, 4-({(4S,5R)-4,5-bis(4-chlorophenyl)-2-[4-methoxy-2-(propan-2-yloxy)phenyl]-4,5-dihydro-1H-imidazol-1-yl}carbonyl)piperazin-2-one, Protein Mdm4 | | Authors: | Cheng, X.Y, Zhang, B.L, Kuang, Z.K, Yang, J, Li, Z.C, Yu, J.P, Zhao, Z.T, Cao, C.Z, Su, Z.D. | | Deposit date: | 2020-05-15 | | Release date: | 2020-06-17 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Crystal structure of the p53-binding domain of human MdmX protein in complex with Nutlin3a
To Be Published
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7JYC
 | | Crystal Structure of SARS-CoV-2 Main Protease (3CLpro/Mpro) in Complex with Covalent Inhibitor Narlaprevir | | Descriptor: | (1R,2S,5S)-3-[N-({1-[(tert-butylsulfonyl)methyl]cyclohexyl}carbamoyl)-3-methyl-L-valyl]-N-{(1S)-1-[(1R)-2-(cyclopropylamino)-1-hydroxy-2-oxoethyl]pentyl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase, DIMETHYL SULFOXIDE, ... | | Authors: | Andi, B, Kumaran, D, Kreitler, D.F, Soares, A.S, Shi, W, Jakoncic, J, Fuchs, M.R, Keereetaweep, J, Shanklin, J, McSweeney, S. | | Deposit date: | 2020-08-30 | | Release date: | 2020-09-09 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.79 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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7C3Q
 | | Human MdmX protein in complex with Nutlin3a | | Descriptor: | 1,4,7,10,13,16-HEXAOXACYCLOOCTADECANE, 4-({(4S,5R)-4,5-bis(4-chlorophenyl)-2-[4-methoxy-2-(propan-2-yloxy)phenyl]-4,5-dihydro-1H-imidazol-1-yl}carbonyl)piperazin-2-one, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Su, Z.D, Cheng, X.Y, Zhang, B.L, Kuang, Z.K, Yang, J, Li, Z.C, Yu, J.P, Zhao, Z.T, Cao, C.Z. | | Deposit date: | 2020-05-13 | | Release date: | 2020-06-10 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.801 Å) | | Cite: | Human MdmX protein in complex with Nutlin3a
To Be Published
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7MEQ
 | | Crystal structure of human TMPRSS2 in complex with Nafamostat | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 4-carbamimidamidobenzoic acid, Transmembrane protease serine 2, ... | | Authors: | Fraser, B, Beldar, S, Hutchinson, A, Li, Y, Seitova, A, Edwards, A.M, Benard, F, Arrowsmith, C.H, Halabelian, L, Structural Genomics Consortium (SGC) | | Deposit date: | 2021-04-07 | | Release date: | 2021-04-21 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structure and activity of human TMPRSS2 protease implicated in SARS-CoV-2 activation.
Nat.Chem.Biol., 18, 2022
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7C3Y
 | | Crystal structure of the N-terminal domain of human MdmX protein in complex with Nutlin3a | | Descriptor: | 1,4,7,10,13,16-HEXAOXACYCLOOCTADECANE, 4-({(4S,5R)-4,5-bis(4-chlorophenyl)-2-[4-methoxy-2-(propan-2-yloxy)phenyl]-4,5-dihydro-1H-imidazol-1-yl}carbonyl)piperazin-2-one, Protein Mdm4 | | Authors: | Su, Z.D, Cheng, X.Y, Zhang, B.L, Kuang, Z.K, Yang, J, Li, Z.C, Yu, J.P, Zhao, Z.T, Cao, C.Z. | | Deposit date: | 2020-05-14 | | Release date: | 2020-06-17 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.632 Å) | | Cite: | Crystal structure of the N-terminal domain of human MdmX protein in complex with Nutlin3a
To Be Published
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7LX7
 | | T4 lysozyme mutant L99A | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-(2-phenylethoxy)phenol, Lysozyme | | Authors: | Kamenik, A.S, Singh, I, Lak, P, Balius, T.E, Liedl, K.R, Shoichet, B.K. | | Deposit date: | 2021-03-03 | | Release date: | 2021-05-19 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.05 Å) | | Cite: | Energy penalties enhance flexible receptor docking in a model cavity.
Proc.Natl.Acad.Sci.USA, 118, 2021
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7LX8
 | | T4 lysozyme mutant L99A | | Descriptor: | 1-chloro-2-(methylsulfanyl)benzene, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Lysozyme | | Authors: | Kamenik, A.S, Singh, I, Lak, P, Balius, T.E, Liedl, K.R, Shoichet, B.K. | | Deposit date: | 2021-03-03 | | Release date: | 2021-05-19 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.03 Å) | | Cite: | Energy penalties enhance flexible receptor docking in a model cavity.
Proc.Natl.Acad.Sci.USA, 118, 2021
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7LOC
 | | T4 lysozyme mutant L99A in complex with 1-bromanyl-4-fluoranyl-benzene | | Descriptor: | 1-bromanyl-4-fluoranyl-benzene, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BETA-MERCAPTOETHANOL, ... | | Authors: | Kamenik, A.S, Singh, I, Lak, P, Balius, T.E, Liedl, K.R, Shoichet, B.K. | | Deposit date: | 2021-02-09 | | Release date: | 2021-05-19 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.16 Å) | | Cite: | Energy penalties enhance flexible receptor docking in a model cavity.
Proc.Natl.Acad.Sci.USA, 118, 2021
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7LOB
 | | T4 lysozyme mutant L99A in complex with 1-fluoro-2-[(prop-2-en-1-yl)oxy]benzene | | Descriptor: | 1-fluoro-2-[(prop-2-en-1-yl)oxy]benzene, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BETA-MERCAPTOETHANOL, ... | | Authors: | Kamenik, A.S, Singh, I, Lak, P, Balius, T.E, Liedl, K.R, Shoichet, B.K. | | Deposit date: | 2021-02-09 | | Release date: | 2021-05-19 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Energy penalties enhance flexible receptor docking in a model cavity.
Proc.Natl.Acad.Sci.USA, 118, 2021
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7AZ8
 | | DNA polymerase sliding clamp from Escherichia coli with peptide 43 bound | | Descriptor: | Beta sliding clamp, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | | Authors: | Monsarrat, C, Compain, G, Andre, C, Martiel, I, Engilberge, S, Olieric, V, Wolff, P, Brillet, K, Landolfo, M, Silva da Veiga, C, Wagner, J, Guichard, G, Burnouf, D.Y. | | Deposit date: | 2020-11-16 | | Release date: | 2021-12-01 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.61 Å) | | Cite: | Iterative Structure-Based Optimization of Short Peptides Targeting the Bacterial Sliding Clamp.
J.Med.Chem., 64, 2021
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7LOJ
 | | T4 lysozyme mutant L99A in complex with 4-(3-phenylpropyl)aniline | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 4-(3-phenylpropyl)aniline, Lysozyme | | Authors: | Kamenik, A.S, Singh, I, Lak, P, Balius, T.E, Liedl, K.R, Shoichet, B.K. | | Deposit date: | 2021-02-10 | | Release date: | 2021-05-19 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Energy penalties enhance flexible receptor docking in a model cavity.
Proc.Natl.Acad.Sci.USA, 118, 2021
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7LOE
 | | T4 lysozyme mutant L99A in complex with 1-fluoranylnaphthalene | | Descriptor: | 1-fluoranylnaphthalene, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BETA-MERCAPTOETHANOL, ... | | Authors: | Kamenik, A.S, Singh, I, Lak, P, Balius, T.E, Liedl, K.R, Shoichet, B.K. | | Deposit date: | 2021-02-10 | | Release date: | 2021-05-19 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.01 Å) | | Cite: | Energy penalties enhance flexible receptor docking in a model cavity.
Proc.Natl.Acad.Sci.USA, 118, 2021
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7AZD
 | | DNA polymerase sliding clamp from Escherichia coli with peptide 20 bound | | Descriptor: | Beta sliding clamp, DI(HYDROXYETHYL)ETHER, PENTAETHYLENE GLYCOL, ... | | Authors: | Monsarrat, C, Compain, G, Andre, C, Martiel, I, Engilberge, S, Olieric, V, Wolff, P, Brillet, K, Landolfo, M, Silva da Veiga, C, Wagner, J, Guichard, G, Burnouf, D.Y. | | Deposit date: | 2020-11-16 | | Release date: | 2021-12-01 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.19 Å) | | Cite: | Iterative Structure-Based Optimization of Short Peptides Targeting the Bacterial Sliding Clamp.
J.Med.Chem., 64, 2021
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7AZE
 | | DNA polymerase sliding clamp from Escherichia coli with peptide 18 bound | | Descriptor: | Beta sliding clamp, GLYCEROL, MALONATE ION, ... | | Authors: | Monsarrat, C, Compain, G, Andre, C, Martiel, I, Engilberge, S, Olieric, V, Wolff, P, Brillet, K, Landolfo, M, Silva da Veiga, C, Wagner, J, Guichard, G, Burnouf, D.Y. | | Deposit date: | 2020-11-16 | | Release date: | 2021-12-01 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Iterative Structure-Based Optimization of Short Peptides Targeting the Bacterial Sliding Clamp.
J.Med.Chem., 64, 2021
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7LOA
 | | T4 lysozyme mutant L99A in complex with 3-fluoroiodobenzene | | Descriptor: | 1-fluoranyl-3-iodanyl-benzene, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BETA-MERCAPTOETHANOL, ... | | Authors: | Kamenik, A.S, Singh, I, Lak, P, Balius, T.E, Liedl, K.R, Shoichet, B.K. | | Deposit date: | 2021-02-09 | | Release date: | 2021-05-19 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.07 Å) | | Cite: | Energy penalties enhance flexible receptor docking in a model cavity.
Proc.Natl.Acad.Sci.USA, 118, 2021
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