4TX0
 
 | | The Fk1 domain of FKBP51 in complex with (1S,5S,6R)-10-[(3,5-dichlorophenyl)sulfonyl]-5-(2-methoxyethoxy)-3-(2-methoxyethyl)-3,10-diazabicyclo[4.3.1]decan-2-one | | Descriptor: | (1S,5S,6R)-10-[(3,5-dichlorophenyl)sulfonyl]-5-(2-methoxyethoxy)-3-(2-methoxyethyl)-3,10-diazabicyclo[4.3.1]decan-2-one, Peptidyl-prolyl cis-trans isomerase FKBP5 | | Authors: | Bischoff, M, Sippel, C, Bracher, A, Hausch, F. | | Deposit date: | 2014-07-02 | | Release date: | 2014-10-15 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.03 Å) | | Cite: | Stereoselective Construction of the 5-Hydroxy Diazabicyclo[4.3.1]decane-2-one Scaffold, a Privileged Motif for FK506-Binding Proteins.
Org.Lett., 16, 2014
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5L6N
 | | Disulfated madanin-thrombin complex | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Prothrombin, SODIUM ION, ... | | Authors: | Ripoll-Rozada, J, Pereira, P.J.B. | | Deposit date: | 2016-05-30 | | Release date: | 2017-03-29 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.627 Å) | | Cite: | Tyrosine sulfation modulates activity of tick-derived thrombin inhibitors.
Nat Chem, 9, 2017
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8SWU
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5L6P
 | | EphB3 kinase domain covalently bound to an irreversible inhibitor (compound 6) | | Descriptor: | 1,4-DIETHYLENE DIOXIDE, Ephrin type-B receptor 3, ~{N}-(4-phenylazanylquinazolin-7-yl)ethanamide | | Authors: | Schimpl, M, Overman, R, Kung, A, Chen, Y.-C, Ni, F, Zhu, J, Turner, M, Molina, H, Zhang, C. | | Deposit date: | 2016-05-30 | | Release date: | 2016-08-10 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.26 Å) | | Cite: | Development of Specific, Irreversible Inhibitors for a Receptor Tyrosine Kinase EphB3.
J.Am.Chem.Soc., 138, 2016
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7BM9
 | | Crystal structure of 14-3-3 sigma in complex with CIP2ApS904 peptide | | Descriptor: | 14-3-3 protein sigma, CHLORIDE ION, MAGNESIUM ION, ... | | Authors: | Centorrino, F, Andlovic, B, Ottmann, C. | | Deposit date: | 2021-01-19 | | Release date: | 2022-03-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Fusicoccin-A Targets Cancerous Inhibitor of Protein Phosphatase 2A by Stabilizing a C-Terminal Interaction with 14-3-3.
Acs Chem.Biol., 17, 2022
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5L6U
 | | S. ENTERICA HISA MUTANT - D10G, DUP13-15, Q24L, G102A | | Descriptor: | 1-(5-phosphoribosyl)-5-[(5-phosphoribosylamino)methylideneamino] imidazole-4-carboxamide isomerase, SULFATE ION | | Authors: | Guo, X, Soderholm, A, Selmer, M. | | Deposit date: | 2016-05-31 | | Release date: | 2017-04-19 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structural and functional innovations in the real-time evolution of new ( beta alpha )8 barrel enzymes.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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5L96
 | | Crystal Structure of BAZ2B bromodomain in complex with 3-amino-2-methylpyridine derivative 1 | | Descriptor: | 1,2-ETHANEDIOL, 2-methyl-~{N}-[(2~{R})-1-methylsulfonylpropan-2-yl]pyridin-3-amine, Bromodomain adjacent to zinc finger domain protein 2B | | Authors: | Lolli, G, Marchand, J.-R, Caflisch, A. | | Deposit date: | 2016-06-09 | | Release date: | 2016-10-26 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Derivatives of 3-Amino-2-methylpyridine as BAZ2B Bromodomain Ligands: In Silico Discovery and in Crystallo Validation.
J. Med. Chem., 59, 2016
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4U1Y
 | | Full length GluA2-FW-(R,R)-2b complex | | Descriptor: | 2-AMINO-3-(5-FLUORO-2,4-DIOXO-3,4-DIHYDRO-2H-PYRIMIDIN-1-YL)-PROPIONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, Glutamate receptor 2, ... | | Authors: | Chen, L, Gouaux, E. | | Deposit date: | 2014-07-16 | | Release date: | 2014-08-20 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (3.8999 Å) | | Cite: | Structure and Dynamics of AMPA Receptor GluA2 in Resting, Pre-Open, and Desensitized States.
Cell, 158, 2014
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7BNS
 | | VDR complex with BXL-62 | | Descriptor: | 1,25-Dihydroxy-16-ene-20-cyclopropyl-vitamin D3, Nuclear receptor coactivator 1, Vitamin D3 receptor A | | Authors: | Rochel, N, Belorusova, A.Y. | | Deposit date: | 2021-01-22 | | Release date: | 2022-03-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Vitamin D Analogs Bearing C-20 Modifications Stabilize the Agonistic Conformation of Non-Responsive Vitamin D Receptor Variants.
Int J Mol Sci, 23, 2022
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5L78
 | | Crystal structure of human aminoadipate semialdehyde synthase, saccharopine dehydrogenase domain (in NAD+ bound form) | | Descriptor: | 1,2-ETHANEDIOL, Alpha-aminoadipic semialdehyde synthase, mitochondrial, ... | | Authors: | Kopec, J, Pena, I.A, Rembeza, E, Strain-Damerell, C, Chalk, R, Borkowska, O, Goubin, S, Velupillai, S, Burgess-Brown, N, Arrowsmith, C, Edwards, A, Bountra, C, Arruda, P, Yue, W.W. | | Deposit date: | 2016-06-02 | | Release date: | 2017-05-10 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.68 Å) | | Cite: | Crystal structure of human aminoadipate semialdehyde synthase, saccharopine dehydrogenase domain (in NAD+ bound form)
To Be Published
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5LA1
 | | The mechanism by which arabinoxylanases can recognise highly decorated xylans | | Descriptor: | CALCIUM ION, Carbohydrate binding family 6, TRIS-HYDROXYMETHYL-METHYL-AMMONIUM, ... | | Authors: | Basle, A, Labourel, A, Cuskin, F, Jackson, A, Crouch, L, Rogowski, A, Gilbert, H. | | Deposit date: | 2016-06-13 | | Release date: | 2016-08-31 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | The Mechanism by Which Arabinoxylanases Can Recognize Highly Decorated Xylans.
J.Biol.Chem., 291, 2016
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5LAE
 | | Crystal structure of murine N1-acetylpolyamine oxidase | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, Peroxisomal N(1)-acetyl-spermine/spermidine oxidase,Peroxisomal N(1)-acetyl-spermine/spermidine oxidase | | Authors: | Sjogren, T, Aagaard, A, Snijder, A, Barlind, L. | | Deposit date: | 2016-06-14 | | Release date: | 2017-03-15 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | The Structure of Murine N(1)-Acetylspermine Oxidase Reveals Molecular Details of Vertebrate Polyamine Catabolism.
Biochemistry, 56, 2017
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5LAQ
 | | Crystal structure of human phosphodiesterase 4B catalytic domain with inhibitor NPD-001 | | Descriptor: | (4~{a}~{S},8~{a}~{R})-2-cycloheptyl-4-[4-methoxy-3-[4-[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenoxy]butoxy]phenyl]-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-one, ACETATE ION, MAGNESIUM ION, ... | | Authors: | Singh, A.K, Brown, D.G. | | Deposit date: | 2016-06-14 | | Release date: | 2018-03-14 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Targeting a Subpocket in Trypanosoma brucei Phosphodiesterase B1 (TbrPDEB1) Enables the Structure-Based Discovery of Selective Inhibitors with Trypanocidal Activity.
J. Med. Chem., 61, 2018
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8SWT
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8SPD
 | | Cytochrome P450 (CYP) 3A4 crystallized with clotrimazole | | Descriptor: | 1-[(2-CHLOROPHENYL)(DIPHENYL)METHYL]-1H-IMIDAZOLE, Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Hsu, M.H, Johnson, E.F. | | Deposit date: | 2023-05-02 | | Release date: | 2023-10-11 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Differential Effects of Clotrimazole on X-Ray Crystal Structures of Human Cytochromes P450 3A5 and 3A4.
Drug Metab.Dispos., 51, 2023
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4TWT
 | | Human TNFa dimer in complex with the semi-synthetic bicyclic peptide M21 | | Descriptor: | (2,4,6-trimethylbenzene-1,3,5-triyl)trimethanol, ALA-CYS-PRO-PRO-CYS-LEU-TRP-GLN-VAL-LEU-CYS-GLY, GLYCEROL, ... | | Authors: | Luzi, S, Kondo, Y, Bernard, E, Stadler, L, Winter, G, Holliger, P. | | Deposit date: | 2014-07-01 | | Release date: | 2015-02-04 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | Subunit disassembly and inhibition of TNF alpha by a semi-synthetic bicyclic peptide.
Protein Eng.Des.Sel., 28, 2015
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5L8U
 | | Crystal Structure of BAZ2B bromodomain in complex with 3-amino-2-methylpyridine derivative 5 | | Descriptor: | Bromodomain adjacent to zinc finger domain protein 2B, TRIETHYLENE GLYCOL, ~{N}-[(1~{S})-1-(3,4-dihydro-2~{H}-1,5-benzodioxepin-7-yl)ethyl]-2-methyl-pyridin-3-amine | | Authors: | Lolli, G, Marchand, J.-R, Caflisch, A. | | Deposit date: | 2016-06-08 | | Release date: | 2016-10-26 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Derivatives of 3-Amino-2-methylpyridine as BAZ2B Bromodomain Ligands: In Silico Discovery and in Crystallo Validation.
J. Med. Chem., 59, 2016
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7BN9
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8SSD
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5L94
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8SSE
 | | Methionine synthase, C-terminal fragment, Cobalamin and Reactivation Domains from Thermus thermophilus HB8 | | Descriptor: | COBALAMIN, Methionine synthase | | Authors: | Yamada, K, Mendoza, J, Koutmos, M. | | Deposit date: | 2023-05-08 | | Release date: | 2023-10-11 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (3.15 Å) | | Cite: | Structure of full-length cobalamin-dependent methionine synthase and cofactor loading captured in crystallo.
Nat Commun, 14, 2023
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5LA4
 | | Crystal structure of apo human proheparanase | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, Heparanase, ... | | Authors: | Wu, L, Jin, Y, Davies, G.J. | | Deposit date: | 2016-06-13 | | Release date: | 2017-05-31 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Activity-based probes for functional interrogation of retaining beta-glucuronidases.
Nat. Chem. Biol., 13, 2017
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7BIX
 | | Crystal structure of UMPK from M. tuberculosis in complex with UDP and UTP (C2 form) | | Descriptor: | URIDINE 5'-TRIPHOSPHATE, URIDINE-5'-DIPHOSPHATE, Uridylate kinase | | Authors: | Labesse, G, Walter, P, Haouz, A, Mechaly, A.E, Munier-Lehmann, H. | | Deposit date: | 2021-01-13 | | Release date: | 2022-03-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (3.12 Å) | | Cite: | Structural basis for the allosteric inhibition of UMP kinase from Gram-positive bacteria, a promising antibacterial target.
Febs J., 289, 2022
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5LBO
 | | Crystal structure of human phosphodiesterase 4D2 catalytic domain with inhibitor NPD-001 | | Descriptor: | (4~{a}~{S},8~{a}~{R})-2-cycloheptyl-4-[4-methoxy-3-[4-[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenoxy]butoxy]phenyl]-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-one, 1,2-ETHANEDIOL, 2,3-DIHYDROXY-1,4-DITHIOBUTANE, ... | | Authors: | Singh, A.K, Brown, D.G. | | Deposit date: | 2016-06-16 | | Release date: | 2018-03-14 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Targeting a Subpocket in Trypanosoma brucei Phosphodiesterase B1 (TbrPDEB1) Enables the Structure-Based Discovery of Selective Inhibitors with Trypanocidal Activity.
J. Med. Chem., 61, 2018
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5LAG
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