5T4H
 
 | | Human DPP4 in complex with ligand 34n | | Descriptor: | 2-({2-[(3R)-3-aminopiperidin-1-yl]-3-(but-2-yn-1-yl)-4-oxo-3,4-dihydro-5H-imidazo[2,1-b]purin-5-yl}methyl)benzonitrile, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Scapin, G. | | Deposit date: | 2016-08-29 | | Release date: | 2016-10-05 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.61 Å) | | Cite: | Scaffold-hopping from xanthines to tricyclic guanines: A case study of dipeptidyl peptidase 4 (DPP4) inhibitors.
Bioorg.Med.Chem., 24, 2016
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8ONU
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8OL9
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5T4E
 | | Human DPP4 in complex with ligand 19a | | Descriptor: | 2-[(3R)-3-aminopiperidin-1-yl]-3-(but-2-yn-1-yl)-6-[(4-methylquinazolin-2-yl)methyl]-6,7,8,9-tetrahydropyrimido[2,1-b]purin-4(3H)-one, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Scapin, G. | | Deposit date: | 2016-08-29 | | Release date: | 2016-10-05 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Scaffold-hopping from xanthines to tricyclic guanines: A case study of dipeptidyl peptidase 4 (DPP4) inhibitors.
Bioorg.Med.Chem., 24, 2016
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5T4F
 | | Human DPP4 in complex with ligand 34p | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 4-({2-[(3R)-3-aminopiperidin-1-yl]-3-(but-2-yn-1-yl)-4-oxo-3,4-dihydro-5H-imidazo[2,1-b]purin-5-yl}methyl)benzonitrile, ... | | Authors: | Scapin, G. | | Deposit date: | 2016-08-29 | | Release date: | 2016-10-05 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Scaffold-hopping from xanthines to tricyclic guanines: A case study of dipeptidyl peptidase 4 (DPP4) inhibitors.
Bioorg.Med.Chem., 24, 2016
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5T4B
 | | Human DPP4 in complex with a ligand 34a | | Descriptor: | 2-[(3R)-3-aminopiperidin-1-yl]-3-(but-2-yn-1-yl)-5-[(4-methylquinazolin-2-yl)methyl]-3H-imidazo[2,1-b]purin-4(5H)-one, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Scapin, G. | | Deposit date: | 2016-08-29 | | Release date: | 2016-10-05 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.76 Å) | | Cite: | Scaffold-hopping from xanthines to tricyclic guanines: A case study of dipeptidyl peptidase 4 (DPP4) inhibitors.
Bioorg.Med.Chem., 24, 2016
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7N4N
 | | BACE-2 in complex with ligand 36 | | Descriptor: | 1,2-ETHANEDIOL, Beta-secretase 2, N-{3-[(2S,5R)-6-amino-2-(fluoromethyl)-5-(methanesulfonyl)-5-methyl-2,3,4,5-tetrahydropyridin-2-yl]-4-fluorophenyl}-6-methoxypyrimidine-4-carboxamide, ... | | Authors: | Shaffer, P.L. | | Deposit date: | 2021-06-04 | | Release date: | 2021-10-06 | | Last modified: | 2021-10-27 | | Method: | X-RAY DIFFRACTION (1.41 Å) | | Cite: | JNJ-67569762, A 2-Aminotetrahydropyridine-Based Selective BACE1 Inhibitor Targeting the S3 Pocket: From Discovery to Clinical Candidate.
J.Med.Chem., 64, 2021
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7N66
 | | BACE-1 in complex with ligand 12 | | Descriptor: | Beta-secretase 1, DIMETHYL SULFOXIDE, GLYCEROL, ... | | Authors: | Shaffer, P.L. | | Deposit date: | 2021-06-07 | | Release date: | 2021-10-06 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | JNJ-67569762, A 2-Aminotetrahydropyridine-Based Selective BACE1 Inhibitor Targeting the S3 Pocket: From Discovery to Clinical Candidate.
J.Med.Chem., 64, 2021
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7P4Z
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7P4W
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7OWQ
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7OWR
 | | HsNMT1 in complex with both MyrCoA and peptide GGKSFSKPR | | Descriptor: | GLY-GLY-LYS-SER-PHE-SER-LYS-PRO-ARG, GLYCEROL, Glycylpeptide N-tetradecanoyltransferase 1, ... | | Authors: | Dian, C, Giglione, C, Meinnel, T. | | Deposit date: | 2021-06-18 | | Release date: | 2022-12-21 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.39 Å) | | Cite: | Structural and Large-scale Analysis Unveil the Intertwined Paths Promoting NMT-catalyzed Lysine and Glycine Myristoylation.
J.Mol.Biol., 434, 2022
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7PHP
 | | Structure of Multidrug and Toxin Compound Extrusion (MATE) transporter NorM by NabFab-fiducial assisted cryo-EM | | Descriptor: | Anti-Fab nanobody, Multidrug resistance protein NorM, NabFab HC, ... | | Authors: | Bloch, J.S, Mukherjee, S, Kowal, J, Niederer, M, Pardon, E, Steyaert, J, Kossiakoff, A.A, Locher, K.P. | | Deposit date: | 2021-08-18 | | Release date: | 2021-09-01 | | Last modified: | 2021-12-01 | | Method: | ELECTRON MICROSCOPY (3.47 Å) | | Cite: | Development of a universal nanobody-binding Fab module for fiducial-assisted cryo-EM studies of membrane proteins.
Proc.Natl.Acad.Sci.USA, 118, 2021
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7PIJ
 | | Structure of Staphylococcus capitis divalent metal ion transporter (DMT) by NabFab-fiducial assisted cryo-EM | | Descriptor: | Anti-Fab nanobody, DMTNb16_4, Divalent metal cation transporter MntH, ... | | Authors: | Bloch, J.S, Mukherjee, S, Kowal, J, Kossiakoff, A.A, Locher, K.P. | | Deposit date: | 2021-08-20 | | Release date: | 2021-09-01 | | Last modified: | 2021-12-01 | | Method: | ELECTRON MICROSCOPY (3.78 Å) | | Cite: | Development of a universal nanobody-binding Fab module for fiducial-assisted cryo-EM studies of membrane proteins.
Proc.Natl.Acad.Sci.USA, 118, 2021
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7PHQ
 | | Structure of homo-dimeric Staphylococcus capitis divalent metal ion transporter (DMT) by NabFab-fiducial assisted cryo-EM | | Descriptor: | Anti-Fab nanobody, DMT-Nb16_4, Divalent metal cation transporter MntH, ... | | Authors: | Bloch, J.S, Mukherjee, S, Kowal, J, Kossiakoff, A.A, Locher, K.P. | | Deposit date: | 2021-08-18 | | Release date: | 2021-09-01 | | Last modified: | 2021-12-01 | | Method: | ELECTRON MICROSCOPY (8.45 Å) | | Cite: | Development of a universal nanobody-binding Fab module for fiducial-assisted cryo-EM studies of membrane proteins.
Proc.Natl.Acad.Sci.USA, 118, 2021
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7PDC
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7PKX
 | | Crystal structure of a DyP-type peroxidase from Bacillus subtilis in P3121 space group | | Descriptor: | Deferrochelatase/peroxidase, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Borges, P.T, Rodrigues, C, Silva, D, Taborda, A, Brissos, V, Frazao, C, Martins, L.O. | | Deposit date: | 2021-08-27 | | Release date: | 2021-10-27 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.491 Å) | | Cite: | Loops around the Heme Pocket Have a Critical Role in the Function and Stability of Bs DyP from Bacillus subtilis .
Int J Mol Sci, 22, 2021
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6EHA
 | | Heme oxygenase 1 in complex with inhibitor | | Descriptor: | 1-(3-imidazol-1-ylpropyl)-5-(2-methylpropyl)-4-phenyl-imidazole, Heme oxygenase 1, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Grudnik, P, Mieczkowski, M. | | Deposit date: | 2017-09-12 | | Release date: | 2018-10-10 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Development and characterization of a new inhibitor of heme oxygenase activity for cancer treatment.
Arch.Biochem.Biophys., 671, 2019
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5FD4
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6C2F
 | | MBD2 in complex with methylated DNA | | Descriptor: | 12-mer DNA, Methyl-CpG-binding domain protein 2, UNKNOWN ATOM OR ION | | Authors: | Liu, K, Xu, C, Tempel, W, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Min, J, Structural Genomics Consortium, Structural Genomics Consortium (SGC) | | Deposit date: | 2018-01-08 | | Release date: | 2018-02-14 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | MBD2 in complex with methylated DNA
to be published
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3M1N
 | | Crystal structure of Human Sonic Hedgehog N-terminal domain | | Descriptor: | SULFATE ION, Sonic hedgehog protein, ZINC ION | | Authors: | Boriack-Sjodin, P.A, Pepinsky, R.B, Garber, E.A, Silvian, L.F. | | Deposit date: | 2010-03-05 | | Release date: | 2010-03-16 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Mapping sonic hedgehog-receptor interactions by steric interference.
J.Biol.Chem., 275, 2000
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4XNJ
 | | X-ray structure of PepTst2 | | Descriptor: | (2S)-2,3-DIHYDROXYPROPYL(7Z)-PENTADEC-7-ENOATE, Di-or tripeptide:H+ symporter, PHOSPHATE ION | | Authors: | Huang, C.Y, Olieric, V, Diederichs, K, Wang, M, Caffrey, M. | | Deposit date: | 2015-01-15 | | Release date: | 2015-06-03 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | In meso in situ serial X-ray crystallography of soluble and membrane proteins.
Acta Crystallogr.,Sect.D, 71, 2015
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4XJF
 | | X-ray structure of Lysozyme B1 | | Descriptor: | BROMIDE ION, Lysozyme C, SODIUM ION | | Authors: | Huang, C.Y, Olieric, V, Diederichs, K, Wang, M, Caffrey, M. | | Deposit date: | 2015-01-08 | | Release date: | 2015-06-03 | | Last modified: | 2015-06-17 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | In meso in situ serial X-ray crystallography of soluble and membrane proteins.
Acta Crystallogr.,Sect.D, 71, 2015
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6OP7
 | | Structure of oxidized VIM-20 | | Descriptor: | ACETATE ION, Metallo-beta-lactamase VIM-20, ZINC ION | | Authors: | Page, R.C, Shurina, B.A, Montgomery, J.S, Orischak, M.G, Nix, J.C. | | Deposit date: | 2019-04-24 | | Release date: | 2019-10-23 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.37 Å) | | Cite: | A Single Salt Bridge in VIM-20 Increases Protein Stability and Antibiotic Resistance under Low-Zinc Conditions.
Mbio, 10, 2019
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4XNL
 | | X-ray structure of AlgE2 | | Descriptor: | (2R)-2,3-DIHYDROXYPROPYL(7Z)-PENTADEC-7-ENOATE, (2S)-2,3-DIHYDROXYPROPYL(7Z)-PENTADEC-7-ENOATE, 3,6,9,12,15,18,21,24-OCTAOXAHEXACOSAN-1-OL, ... | | Authors: | Ma, P, Huang, C.Y, Olieric, V, Diederichs, K, Wang, M, Caffrey, M. | | Deposit date: | 2015-01-15 | | Release date: | 2015-06-03 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | In meso in situ serial X-ray crystallography of soluble and membrane proteins.
Acta Crystallogr.,Sect.D, 71, 2015
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