8OSQ
 
 | |
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
|
|
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
|
|
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
|
|
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
|
|
5T6D
 | | 2.10 A resolution structure of Norovirus 3CL protease in complex with the dipeptidyl inhibitor 7l (hexagonal form) | | Descriptor: | 3-cyclohexyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-{[3-(4-methoxyphenoxy)propyl]sulfonyl}-L- alaninamide, Genome polyprotein | | Authors: | Lovell, S, Battaile, K.P, Mehzabeen, N, Kankanamalage, A.C.G, Kim, Y, Rathnayake, A.D, Damalanka, V.C, Weerawarna, P.M, Doyle, S.T, Alsoudi, A.F, Dissanayake, D.M.P, Chang, K.-O, Groutas, W.C. | | Deposit date: | 2016-09-01 | | Release date: | 2016-11-23 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structure-based exploration and exploitation of the S4 subsite of norovirus 3CL protease in the design of potent and permeable inhibitors.
Eur J Med Chem, 126, 2016
|
|
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
|
|
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
|
|
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
|
|
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
|
|
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 | | Last modified: | 2024-06-19 | | 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., 291, 2024
|
|
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 | | Last modified: | 2024-06-19 | | 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., 291, 2024
|
|
5U9D
 | | Discovery of a potent BTK inhibitor with a novel binding mode using parallel selections with a DNA-encoded chemical library | | Descriptor: | (R)-N-methyl-2-(3-((quinoxalin-6-ylamino)methyl)furan-2-carbonyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide, 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Cuozzo, J.W, Centrella, P.A, Gikunju, D, Habeshian, S, Hupp, C.D, Keefe, A.D, Sigel, E, Soutter, H.H, Thomson, H.A, Zhang, Y, Clark, M.A. | | Deposit date: | 2016-12-16 | | Release date: | 2017-01-18 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.33 Å) | | Cite: | Discovery of a Potent BTK Inhibitor with a Novel Binding Mode by Using Parallel Selections with a DNA-Encoded Chemical Library.
Chembiochem, 18, 2017
|
|
5V2R
 | | Structure of a GA Rich 8x8 Nucleotide RNA Internal Loop | | Descriptor: | RNA (5'-R(*CP*CP*AP*GP*AP*AP*AP*CP*GP*GP*AP*UP*GP*GP*A)-3') | | Authors: | Kauffmann, A.D, Kennedy, S.D, Turner, D.H. | | Deposit date: | 2017-03-06 | | Release date: | 2017-07-26 | | Last modified: | 2024-05-01 | | Method: | SOLUTION NMR | | Cite: | Nuclear Magnetic Resonance Structure of an 8 8 Nucleotide RNA Internal Loop Flanked on Each Side by Three Watson-Crick Pairs and Comparison to Three-Dimensional Predictions.
Biochemistry, 56, 2017
|
|
1WD2
 | | Solution Structure of the C-terminal RING from a RING-IBR-RING (TRIAD) motif | | Descriptor: | Ariadne-1 protein homolog, ZINC ION | | Authors: | Capili, A.D, Edghill, E.L, Wu, K, Borden, K.L.B. | | Deposit date: | 2004-05-11 | | Release date: | 2004-07-20 | | Last modified: | 2024-05-29 | | Method: | SOLUTION NMR | | Cite: | Structure of the C-terminal RING Finger from a RING-IBR-RING/TRIAD Motif Reveals a Novel Zinc-binding Domain Distinct from a RING
J.Mol.Biol., 340, 2004
|
|
1YK9
 | | Crystal structure of a mutant form of the mycobacterial adenylyl cyclase Rv1625c | | Descriptor: | Adenylate cyclase | | Authors: | Ketkar, A.D, Shenoy, A.R, Ramagopal, U.A, Visweswariah, S.S, Suguna, K, TB Structural Genomics Consortium (TBSGC) | | Deposit date: | 2005-01-17 | | Release date: | 2006-01-24 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | A Structural Basis for the Role of Nucleotide Specifying Residues in Regulating the Oligomerization of the Rv1625c Adenylyl Cyclase from M.tuberculosis
J.Mol.Biol., 356, 2006
|
|
1YCB
 | | DISTAL POCKET POLARITY IN LIGAND BINDING TO MYOGLOBIN: DEOXY AND CARBONMONOXY FORMS OF A THREONINE68 (E11) MUTANT INVESTIGATED BY X-RAY CRYSTALLOGRAPHY AND INFRARED SPECTROSCOPY | | Descriptor: | MYOGLOBIN, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Cameron, A.D, Smerdon, S.J, Wilkinson, A.J, Habash, J, Helliwell, J.R. | | Deposit date: | 1993-08-10 | | Release date: | 1994-01-31 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Distal pocket polarity in ligand binding to myoglobin: deoxy and carbonmonoxy forms of a threonine68(E11) mutant investigated by X-ray crystallography and infrared spectroscopy.
Biochemistry, 32, 1993
|
|
1YCA
 | | DISTAL POCKET POLARITY IN LIGAND BINDING TO MYOGLOBIN: DEOXY AND CARBONMONOXY FORMS OF A THREONINE68 (E11) MUTANT INVESTIGATED BY X-RAY CRYSTALLOGRAPHY AND INFRARED SPECTROSCOPY | | Descriptor: | CARBON MONOXIDE, MYOGLOBIN, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Cameron, A.D, Smerdon, S.J, Wilkinson, A.J, Habash, J, Helliwell, J.R. | | Deposit date: | 1993-08-10 | | Release date: | 1994-01-31 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Distal pocket polarity in ligand binding to myoglobin: deoxy and carbonmonoxy forms of a threonine68(E11) mutant investigated by X-ray crystallography and infrared spectroscopy.
Biochemistry, 32, 1993
|
|
1Z3N
 | | Human aldose reductase in complex with NADP+ and the inhibitor lidorestat at 1.04 angstrom | | Descriptor: | NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, aldose reductase, {3-[(4,5,7-TRIFLUORO-1,3-BENZOTHIAZOL-2-YL)METHYL]-1H-INDOL-1-YL}ACETIC ACID | | Authors: | Van Zandt, M.C, Jones, M.L, Gunn, D.E, Geraci, L.S, Jones, J.H, Sawicki, D.R, Sredy, J, Jacot, J.L, Dicioccio, A.T, Petrova, T, Mitschler, A, Podjarny, A.D. | | Deposit date: | 2005-03-14 | | Release date: | 2006-03-14 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.04 Å) | | Cite: | Discovery of 3-[(4,5,7-trifluorobenzothiazol-2-yl)methyl]indole-N-acetic acid (lidorestat) and congeners as highly potent and selective inhibitors of aldose reductase for treatment of chronic diabetic complications
J.Med.Chem., 48, 2005
|
|
1Y16
 | | mouse prion protein with mutations S170N and N174T | | Descriptor: | Major prion protein | | Authors: | Gossert, A.D, Bonjour, S, Lysek, D.A, Fiorito, F, Wuthrich, K. | | Deposit date: | 2004-11-17 | | Release date: | 2005-01-25 | | Last modified: | 2021-11-10 | | Method: | SOLUTION NMR | | Cite: | Prion protein NMR structures of elk and of mouse/elk hybrids
Proc.Natl.Acad.Sci.Usa, 102, 2005
|
|
1XYX
 | | mouse prion protein fragment 121-231 | | Descriptor: | Major prion protein | | Authors: | Gossert, A.D, Bonjour, S, Lysek, D.A, Fiorito, F, Wuthrich, K. | | Deposit date: | 2004-11-11 | | Release date: | 2004-11-28 | | Last modified: | 2024-05-29 | | Method: | SOLUTION NMR | | Cite: | Prion protein NMR structures of elk and of mouse/elk hybrids
Proc.Natl.Acad.Sci.USA, 102, 2005
|
|
1QIP
 | | HUMAN GLYOXALASE I COMPLEXED WITH S-P-NITROBENZYLOXYCARBONYLGLUTATHIONE | | Descriptor: | BETA-MERCAPTOETHANOL, PROTEIN (LACTOYLGLUTATHIONE LYASE), S-P-NITROBENZYLOXYCARBONYLGLUTATHIONE, ... | | Authors: | Cameron, A.D, Ridderstrom, M, Olin, B, Mannervik, B. | | Deposit date: | 1999-06-14 | | Release date: | 1999-11-24 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | Reaction mechanism of glyoxalase I explored by an X-ray crystallographic analysis of the human enzyme in complex with a transition state analogue.
Biochemistry, 38, 1999
|
|
1ZZV
 | | Solution NMR Structure of the Periplasmic Signaling Domain of the Outer Membrane Iron Transporter FecA from Escherichia coli. | | Descriptor: | Iron(III) dicitrate transport protein fecA | | Authors: | Ferguson, A.D, Amezcua, C.A, Chelliah, Y, Rosen, M.K, Deisenhofer, J. | | Deposit date: | 2005-06-14 | | Release date: | 2006-09-26 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | Signal transduction pathway of TonB-dependent transporters.
Proc.Natl.Acad.Sci.Usa, 2, 2006
|
|
1Y15
 | | Mouse Prion Protein with mutation N174T | | Descriptor: | Major prion protein | | Authors: | Gossert, A.D, Bonjour, S, Lysek, D.A, Fiorito, F, Wuthrich, K. | | Deposit date: | 2004-11-17 | | Release date: | 2004-12-28 | | Last modified: | 2021-11-10 | | Method: | SOLUTION NMR | | Cite: | Prion protein NMR structures of elk and of mouse/elk hybrids
Proc.Natl.Acad.Sci.Usa, 102, 2005
|
|
1XYW
 | | elk prion protein | | Descriptor: | Major prion protein | | Authors: | Gossert, A.D, Bonjour, S, Lysek, D.A, Fiorito, F, Wuthrich, K. | | Deposit date: | 2004-11-11 | | Release date: | 2004-12-28 | | Last modified: | 2022-03-02 | | Method: | SOLUTION NMR | | Cite: | Prion protein NMR structures of elk and of mouse/elk hybrids
Proc.Natl.Acad.Sci.Usa, 102, 2005
|
|
