8OYG
 
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8OYF
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8P91
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5KO3
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8OVB
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5M2H
 | | Crystal structure of vancomycin-Zn(II)-citrate complex | | Descriptor: | CITRIC ACID, HEXAETHYLENE GLYCOL, Vancomycin, ... | | Authors: | Zarkan, A, Macklyne, H.-R, Chirgadze, D.Y, Bond, A.D, Hesketh, A.R, Hong, H.-J. | | Deposit date: | 2016-10-13 | | Release date: | 2017-07-19 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (0.95 Å) | | Cite: | Zn(II) mediates vancomycin polymerization and potentiates its antibiotic activity against resistant bacteria.
Sci Rep, 7, 2017
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5M2K
 | | Crystal structure of vancomycin-Zn(II) complex | | Descriptor: | 1,2-ETHANEDIOL, ZINC ION, vancomycin, ... | | Authors: | Zarkan, A, Macklyne, H.-R, Chirgadze, D.Y, Bond, A.D, Hesketh, A.R, Hong, H.-J. | | Deposit date: | 2016-10-13 | | Release date: | 2017-07-19 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (1 Å) | | Cite: | Zn(II) mediates vancomycin polymerization and potentiates its antibiotic activity against resistant bacteria.
Sci Rep, 7, 2017
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8Q7J
 | | Conformations of macrocyclic peptides sampled by exact NOEs: models for cell-permeability | | Descriptor: | CYCLOSPORIN A | | Authors: | Ruedisser, S.H, Matabaro, E, Sonderegger, L, Guentert, P, Kuenzler, M, Gossert, A.D. | | Deposit date: | 2023-08-16 | | Release date: | 2023-12-06 | | Last modified: | 2024-01-03 | | Method: | SOLUTION NMR | | Cite: | Conformations of Macrocyclic Peptides Sampled by Nuclear Magnetic Resonance: Models for Cell-Permeability.
J.Am.Chem.Soc., 145, 2023
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8QAQ
 | | Conformations of macrocyclic peptides sampled by exact NOEs: models for cell-permeability. Conformation 1 of omphalotin A in apolar solvents. | | Descriptor: | TRP-MVA-ILE-MVA-MVA-SAR-MVA-IML-SAR-VAL-IML-SAR | | Authors: | Ruedisser, S.H, Matabaro, E, Sonderegger, L, Guentert, P, Kuenzler, M, Gossert, A.D. | | Deposit date: | 2023-08-23 | | Release date: | 2023-12-06 | | Last modified: | 2024-01-03 | | Method: | SOLUTION NMR | | Cite: | Conformations of Macrocyclic Peptides Sampled by Nuclear Magnetic Resonance: Models for Cell-Permeability.
J.Am.Chem.Soc., 145, 2023
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8QAS
 | | Conformations of macrocyclic peptides sampled by exact NOEs: models for cell-permeability. NMR structure of Omphalotin A in methanol / water indoleOut conformation. | | Descriptor: | TRP-MVA-ILE-MVA-MVA-SAR-MVA-IML-SAR-VAL-IML-SAR | | Authors: | Ruedisser, S.H, Matabaro, E, Sonderegger, L, Guentert, P, Kuenzler, M, Gossert, A.D. | | Deposit date: | 2023-08-23 | | Release date: | 2023-12-06 | | Last modified: | 2024-01-03 | | Method: | SOLUTION NMR | | Cite: | Conformations of Macrocyclic Peptides Sampled by Nuclear Magnetic Resonance: Models for Cell-Permeability.
J.Am.Chem.Soc., 145, 2023
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8QBP
 | | Conformations of macrocyclic peptides sampled by exact NOEs: models for cell-permeability. NMR structure of Omphalotin A in methanol / water indoleOut conformation. | | Descriptor: | TRP-MVA-ILE-MVA-MVA-SAR-MVA-IML-SAR-VAL-IML-SAR | | Authors: | Ruedisser, S.H, Matabaro, E, Sonderegger, L, Guentert, P, Kuenzler, M, Gossert, A.D. | | Deposit date: | 2023-08-25 | | Release date: | 2023-12-13 | | Last modified: | 2024-01-03 | | Method: | SOLUTION NMR | | Cite: | Conformations of Macrocyclic Peptides Sampled by Nuclear Magnetic Resonance: Models for Cell-Permeability.
J.Am.Chem.Soc., 145, 2023
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5MKN
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8QSO
 | | Crystal structure of human Mcl-1 in complex with compound 1 | | Descriptor: | (13S,16R,19S)-16-benzyl-43-ethoxy-N-methyl-7,11,14,17-tetraoxo-13-phenyl-5-oxa-2,8,12,15,18-pentaaza-1(1,4),4(1,2)-dibenzena-9(1,4)-cyclohexanacycloicosaphane-19-carboxamide, Maltose/maltodextrin-binding periplasmic protein,Induced myeloid leukemia cell differentiation protein Mcl-1, alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose | | Authors: | Hekking, K.F.W, Gremmen, S, Maroto, S, Keefe, A.D, Zhang, Y. | | Deposit date: | 2023-10-10 | | Release date: | 2024-02-14 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.106 Å) | | Cite: | Development of Potent Mcl-1 Inhibitors: Structural Investigations on Macrocycles Originating from a DNA-Encoded Chemical Library Screen.
J.Med.Chem., 67, 2024
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5MU8
 | | HUMAN TNF-ALPHA IN COMPLEX WITH JNJ525 | | Descriptor: | Tumor necrosis factor, ~{N}4-(phenylmethyl)-~{N}4-[2-[3-(2-piperazin-1-ylpyrimidin-5-yl)phenyl]phenyl]pyrimidine-2,4-diamine | | Authors: | Blevitt, J.M, Hack, M.D, Herman, K.L, Jackson, P.F, Krawczuk, P.J, Lebsack, A.D, Liu, A.X, Mirzadegan, T, Nelen, M.I, Patrick, A.P, Steinbacher, S, Milla, M.E, Lumb, K.J. | | Deposit date: | 2017-01-12 | | Release date: | 2017-03-29 | | Last modified: | 2019-02-20 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Structural Basis of Small-Molecule Aggregate Induced Inhibition of a Protein-Protein Interaction.
J. Med. Chem., 60, 2017
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8SLT
 | | Crystal structure of human STEP (PTPN5) at physiological temperature (310 K) and ambient pressure (0.1 MPa) | | Descriptor: | SULFATE ION, Tyrosine-protein phosphatase non-receptor type 5 | | Authors: | Ebrahim, A, Guerrero, L, Riley, B.T, Kim, M, Huang, Q, Finke, A.D, Keedy, D.A. | | Deposit date: | 2023-04-24 | | Release date: | 2023-06-21 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Pushed to extremes: distinct effects of high temperature vs. pressure on the structure of an atypical phosphatase.
Biorxiv, 2023
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8SLU
 | | Crystal structure of human STEP (PTPN5) at cryogenic temperature (100 K) and high pressure (205 MPa) | | Descriptor: | GLYCEROL, SULFATE ION, Tyrosine-protein phosphatase non-receptor type 5 | | Authors: | Ebrahim, A, Guerrero, L, Riley, B.T, Kim, M, Huang, Q, Finke, A.D, Keedy, D.A. | | Deposit date: | 2023-04-24 | | Release date: | 2023-06-21 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | Pushed to extremes: distinct effects of high temperature vs. pressure on the structure of an atypical phosphatase.
Biorxiv, 2023
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8SLS
 | | Crystal structure of human STEP (PTPN5) at cryogenic temperature (100 K) and ambient pressure (0.1 MPa) | | Descriptor: | GLYCEROL, SULFATE ION, Tyrosine-protein phosphatase non-receptor type 5 | | Authors: | Ebrahim, A, Guerrero, L, Riley, B.T, Kim, M, Huang, Q, Finke, A.D, Keedy, D.A. | | Deposit date: | 2023-04-24 | | Release date: | 2023-06-21 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.71 Å) | | Cite: | Pushed to extremes: distinct effects of high temperature vs. pressure on the structure of an atypical phosphatase.
Biorxiv, 2023
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8SZV
 | | Crystal structure of pregnane X receptor ligand binding domain complexed with T0901317 analog SJPYT-318 | | Descriptor: | N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-[(4-phenoxyphenyl)methyl]benzenesulfonamide, Nuclear receptor subfamily 1 group I member 2 | | Authors: | Huber, A.D, Poudel, S, Miller, D.J, Li, Y, Chen, T. | | Deposit date: | 2023-05-30 | | Release date: | 2023-10-11 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Ligand flexibility and binding pocket malleability cooperate to allow selective PXR activation by analogs of a promiscuous nuclear receptor ligand.
Structure, 31, 2023
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8SPZ
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8SPF
 | | Crystal structure of Bax core domain BH3-groove dimer - hexameric fraction with 2-stearoyl lysoPC | | Descriptor: | 1,2-ETHANEDIOL, Apoptosis regulator BAX, DODECANE, ... | | Authors: | Cowan, A.D, Miller, M.S, Czabotar, P.E, Colman, P.M. | | Deposit date: | 2023-05-03 | | Release date: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Sequence differences between BAX and BAK core domains manifest as differences in their interactions with lipids.
Febs J., 2023
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8SPE
 | | Crystal structure of Bax core domain BH3-groove dimer - tetrameric fraction P31 | | Descriptor: | 1,2-ETHANEDIOL, Apoptosis regulator BAX, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Miller, M.S, Cowan, A.D, Colman, P.M, Czabotar, P.E. | | Deposit date: | 2023-05-03 | | Release date: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Sequence differences between BAX and BAK core domains manifest as differences in their interactions with lipids.
Febs J., 2023
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5M3Z
 | | Crystal structure of Citrobacter freundii methionine gamma-lyase with C115H replacement in the complex with L-norleucine | | Descriptor: | 2-[O-PHOSPHONOPYRIDOXYL]-AMINO-HEXANOIC ACID, Methionine gamma-lyase, NORLEUCINE, ... | | Authors: | Revtovich, S.V, Nikulin, A.D, Anufrieva, N.V, Morozova, E.A, Demidkina, T.V. | | Deposit date: | 2016-10-17 | | Release date: | 2017-06-28 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Crystal structure of mutant form Cys115His of Citrobacter freundii methionine gamma-lyase complexed with l-norleucine.
Biochim. Biophys. Acta, 1865, 2017
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5N0G
 | | Crystal Structure of CobH T85A (precorrin-8x methyl mutase) complexed with C5 allyl-HBA | | Descriptor: | 3-[(1~{R},2~{S},3~{S},4~{Z},7~{S},8~{S},9~{Z},15~{R},17~{R},18~{R},19~{R})-2,7,18-tris(2-hydroxy-2-oxoethyl)-3,13,17-tris(3-hydroxy-3-oxopropyl)-1,2,7,12,12,15,17-heptamethyl-5-prop-2-enyl-3,8,15,18,19,21-hexahydrocorrin-8-yl]propanoic acid, GLYCEROL, Precorrin-8X methylmutase | | Authors: | Nemoto-Smith, E.H, Lawrence, A.D, Brown, D.G, Warren, M.J. | | Deposit date: | 2017-02-02 | | Release date: | 2018-02-14 | | Method: | X-RAY DIFFRACTION (1.57 Å) | | Cite: | Novel cobalamin analogues and their application in the trafficking of cobalamin in bacteria, worms and plants
To Be Published
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2QX6
 | | Crystal Structure of Quinone Reductase II | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide, Ribosyldihydronicotinamide dehydrogenase [quinone], ... | | Authors: | Calamini, B, Santarsiero, B.D, Boutin, J.A, Mesecar, A.D. | | Deposit date: | 2007-08-10 | | Release date: | 2008-09-09 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Kinetic, thermodynamic and X-ray structural insights into the interaction of melatonin and analogues with quinone reductase 2.
Biochem.J., 413, 2008
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2YA1
 | | Product complex of a multi-modular glycogen-degrading pneumococcal virulence factor SpuA | | Descriptor: | PUTATIVE ALKALINE AMYLOPULLULANASE, SODIUM ION, SULFATE ION, ... | | Authors: | Lammerts van Bueren, A, Ficko-Blean, E, Pluvinage, B, Hehemann, J.H, Higgins, M.A, Deng, L, Ogunniyi, A.D, Stroeher, U.H, Warry, N.E, Burke, R.D, Czjzek, M, Paton, J.C, Vocadlo, D.J, Boraston, A.B. | | Deposit date: | 2011-02-17 | | Release date: | 2011-04-20 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | The Conformation and Function of a Multimodular Glycogen-Degrading Pneumococcal Virulence Factor.
Structure, 19, 2011
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