7OO5
 
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8OFE
 | | E.coli Peptide Deformylase with bound inhibitor | | Descriptor: | (2R)-2-[[methanoyl(oxidanyl)amino]methyl]-N-[(2S)-3-methyl-1-oxidanylidene-1-[2-(sulfanylmethyl)pyrrolidin-1-yl]butan-2-yl]heptanamide, Peptide deformylase, ZINC ION | | Authors: | Kirschner, H, Stoll, R, Hofmann, E. | | Deposit date: | 2023-03-15 | | Release date: | 2023-12-27 | | Last modified: | 2024-04-10 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Structural Insights into Antibacterial Payload Release from Gold Nanoparticles Bound to E. coli Peptide Deformylase.
Chemmedchem, 19, 2024
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8OKB
 | | SARS-CoV2 NSP5 in complex with a peptidomimetic ligand | | Descriptor: | 3C-like proteinase nsp5, methyl (4~{S})-4-[[(2~{S})-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]pentanoate | | Authors: | Calderone, V. | | Deposit date: | 2023-03-28 | | Release date: | 2024-01-17 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.31 Å) | | Cite: | Development of a GC-376 Based Peptidomimetic PROTAC as a Degrader of 3-Chymotrypsin-like Protease of SARS-CoV-2.
Acs Med.Chem.Lett., 15, 2024
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8OKC
 | | SARS-CoV2 NSP5 in complex with a GC-376 based peptidomimetic PROTAC | | Descriptor: | (phenylmethyl) ~{N}-[(2~{R})-1-[[(~{Z},2~{S})-5-[4-[[1-[2-[(3~{R})-2,6-bis(oxidanylidene)piperidin-3-yl]-6-fluoranyl-1,3-bis(oxidanylidene)isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]-5-oxidanylidene-1-[(3~{R})-2-oxidanylidenepyrrolidin-3-yl]pent-3-en-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate, 3C-like proteinase nsp5 | | Authors: | Calderone, V. | | Deposit date: | 2023-03-28 | | Release date: | 2024-01-17 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Development of a GC-376 Based Peptidomimetic PROTAC as a Degrader of 3-Chymotrypsin-like Protease of SARS-CoV-2.
Acs Med.Chem.Lett., 15, 2024
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8OOI
 | | Full composite cryo-EM map of p97/VCP in ADP.Pi state | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Cheng, T.C, Sakata, E, Schuetz, A.K. | | Deposit date: | 2023-04-05 | | Release date: | 2024-01-31 | | Last modified: | 2024-03-13 | | Method: | ELECTRON MICROSCOPY (2.61 Å) | | Cite: | Characterizing ATP processing by the AAA+ protein p97 at the atomic level.
Nat.Chem., 16, 2024
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7QSC
 | | GTPase IN COMPLEX WITH GDP.MGF3- | | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, Rho GTPase-activating protein 1, ... | | Authors: | Baumann, P, Jin, Y. | | Deposit date: | 2022-01-13 | | Release date: | 2023-01-25 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.91 Å) | | Cite: | GTPase IN COMPLEX WITH GDP.MGF3-
To Be Published
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7QTM
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8OGD
 | | Structure of zinc(II) double mutant human carbonic anhydrase II bound to thiocyanate | | Descriptor: | 4-(HYDROXYMERCURY)BENZOIC ACID, Carbonic anhydrase 2, THIOCYANATE ION, ... | | Authors: | Silva, J.M, Cerofolini, L, Carvalho, A.L, Ravera, E, Fragai, M, Parigi, G, Macedo, A.L, Geraldes, C.F.G.C, Luchinat, C. | | Deposit date: | 2023-03-20 | | Release date: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Elucidating the concentration-dependent effects of thiocyanate binding to carbonic anhydrase.
J.Inorg.Biochem., 244, 2023
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8OGE
 | | Structure of cobalt(II) substituted double mutant human carbonic anhydrase II bound to thiocyanate | | Descriptor: | 4-(HYDROXYMERCURY)BENZOIC ACID, COBALT (II) ION, Carbonic anhydrase 2, ... | | Authors: | Silva, J.M, Cerofolini, L, Carvalho, A.L, Ravera, E, Fragai, M, Parigi, G, Macedo, A.L, Geraldes, C.F.G.C, Luchinat, C. | | Deposit date: | 2023-03-20 | | Release date: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.46 Å) | | Cite: | Elucidating the concentration-dependent effects of thiocyanate binding to carbonic anhydrase.
J.Inorg.Biochem., 244, 2023
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8JVD
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8JUC
 | | Identification of small-molecule binding sites of a ubiquitin-conjugating enzyme-UBE2T through fragment-based screening | | Descriptor: | 1,2-ETHANEDIOL, 7-methyl-2-(trifluoromethyl)-3~{H}-[1,2,4]triazolo[1,5-a]pyridin-5-one, Ubiquitin-conjugating enzyme E2 T | | Authors: | Anantharajan, J, Baburajendran, N. | | Deposit date: | 2023-06-26 | | Release date: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | Identification of small-molecule binding sites of a ubiquitin-conjugating enzyme-UBE2T through fragment-based screening.
Protein Sci., 33, 2024
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8BAY
 | | Crystal Structure of IDH1 variant R132C S280F in complex with NADPH, Ca2+ and 3-butyl-2-oxoglutarate | | Descriptor: | (R)-3-butyl-2-oxopentanedioic acid, (S)-3-butyl-2-oxopentanedioic acid, CALCIUM ION, ... | | Authors: | Rabe, P, Schofield, C.J, Reinbold, R, Brewitz, L. | | Deposit date: | 2022-10-12 | | Release date: | 2022-11-02 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Natural and synthetic 2-oxoglutarate derivatives are substrates for oncogenic variants of human isocitrate dehydrogenase 1 and 2.
J.Biol.Chem., 299, 2023
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7OXI
 | | ttSlyD with W4A pseudo-wild-type S2 peptide | | Descriptor: | 30S ribosomal protein S2, CHLORIDE ION, Peptidyl-prolyl cis-trans isomerase | | Authors: | Pazicky, S, Lei, J, Loew, C. | | Deposit date: | 2021-06-22 | | Release date: | 2022-03-16 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Impact of distant peptide substrate residues on enzymatic activity of SlyD.
Cell.Mol.Life Sci., 79, 2022
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7OXK
 | | ttSlyD with W4K pseudo-wild-type S2 peptide | | Descriptor: | 30S ribosomal protein S2, Peptidyl-prolyl cis-trans isomerase | | Authors: | Pazicky, S, Lei, J, Loew, C. | | Deposit date: | 2021-06-22 | | Release date: | 2022-03-16 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Impact of distant peptide substrate residues on enzymatic activity of SlyD.
Cell.Mol.Life Sci., 79, 2022
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7OXG
 | | ttSlyD FKBP domain with M8A pseudo-wild-type S2 peptide | | Descriptor: | 30S ribosomal protein S2, CHLORIDE ION, IMIDAZOLE, ... | | Authors: | Pazicky, S, Lei, J, Loew, C. | | Deposit date: | 2021-06-22 | | Release date: | 2022-03-16 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Impact of distant peptide substrate residues on enzymatic activity of SlyD.
Cell.Mol.Life Sci., 79, 2022
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7OXH
 | | ttSlyD with pseudo-wild-type S2 peptide | | Descriptor: | 2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL, 30S ribosomal protein S2, CHLORIDE ION, ... | | Authors: | Pazicky, S, Lei, J, Loew, C. | | Deposit date: | 2021-06-22 | | Release date: | 2022-03-16 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Impact of distant peptide substrate residues on enzymatic activity of SlyD.
Cell.Mol.Life Sci., 79, 2022
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7OXJ
 | | ttSlyD with M8A pseudo-wild-type S2 peptide | | Descriptor: | 30S ribosomal protein S2, CHLORIDE ION, Fragment of 30S ribosomal protein S2 peptide, ... | | Authors: | Pazicky, S, Lei, J, Loew, C. | | Deposit date: | 2021-06-22 | | Release date: | 2022-03-16 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Impact of distant peptide substrate residues on enzymatic activity of SlyD.
Cell.Mol.Life Sci., 79, 2022
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8KIF
 | | The structure of MmaE with substrate | | Descriptor: | (3R)-3-(2-hydroxy-2-oxoethylamino)decanoic acid, FE (II) ION, Putative dioxygenase | | Authors: | Chen, J, Zhou, J. | | Deposit date: | 2023-08-23 | | Release date: | 2024-04-17 | | Last modified: | 2024-07-03 | | Method: | X-RAY DIFFRACTION (2.13 Å) | | Cite: | Variation in biosynthesis and metal-binding properties of isonitrile-containing peptides produced by Mycobacteria versus Streptomyces.
Acs Catalysis, 14, 2024
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8KHT
 | | The structure of Rv0097 with substrate | | Descriptor: | (3R)-3-(2-hydroxy-2-oxoethylamino)decanoic acid, FE (II) ION, Oxidoreductase | | Authors: | Chen, J, Zhou, J. | | Deposit date: | 2023-08-22 | | Release date: | 2024-04-17 | | Last modified: | 2024-07-03 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Variation in biosynthesis and metal-binding properties of isonitrile-containing peptides produced by Mycobacteria versus Streptomyces.
Acs Catalysis, 14, 2024
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3SC1
 | | Novel Isoquinolone PDK1 Inhibitors Discovered through Fragment-Based Lead Discovery | | Descriptor: | 3-phosphoinositide-dependent protein kinase 1, 6-[2-(hydroxymethyl)phenyl]isoquinolin-1(2H)-one, GLYCEROL, ... | | Authors: | Greasley, S.E, Ferre, R.-A, Krauss, M, Cronin, C. | | Deposit date: | 2011-06-06 | | Release date: | 2011-10-26 | | Last modified: | 2017-11-08 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Novel isoquinolone PDK1 inhibitors discovered through fragment-based lead discovery.
J Comput Aided Mol Des, 25, 2011
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2VSL
 | | Crystal Structure of XIAP BIR3 with a Bivalent Smac Mimetic | | Descriptor: | BACULOVIRAL IAP REPEAT-CONTAINING PROTEIN 4, PEPTIDE (MAA-LYS-PRO-PHE), POLYETHYLENE GLYCOL (N=34), ... | | Authors: | Meagher, J.L, Stuckey, J.A. | | Deposit date: | 2008-04-24 | | Release date: | 2008-09-02 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Interaction of a Cyclic, Bivalent Smac Mimetic with the X-Linked Inhibitor of Apoptosis Protein.
Biochemistry, 47, 2008
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8P3A
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8OR1
 | | Co-crystal strucutre of PD-L1 with low molecular weight inhibitor | | Descriptor: | 5-[[5-[[2-chloranyl-3-(2-fluorophenyl)phenyl]methoxy]-2-[(~{E})-2-hydroxyethyliminomethyl]phenoxy]methyl]pyridine-3-carbonitrile, Programmed cell death 1 ligand 1 | | Authors: | Zhang, H, Zhou, S, Wu, C, Zhu, M, Yu, Q, Wang, X, Awadasseid, A, Plewka, J, Magiera-Mularz, K, Wu, Y, Zhang, W. | | Deposit date: | 2023-04-12 | | Release date: | 2023-08-02 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (3.5 Å) | | Cite: | Design, Synthesis, and Antitumor Activity Evaluation of 2-Arylmethoxy-4-(2,2'-dihalogen-substituted biphenyl-3-ylmethoxy) Benzylamine Derivatives as Potent PD-1/PD-L1 Inhibitors.
J.Med.Chem., 66, 2023
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8BWG
 | | HRas (1-166) Y64 phosphorylation | | Descriptor: | GTPase HRas, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Baumann, P, Jin, Y. | | Deposit date: | 2022-12-06 | | Release date: | 2023-09-27 | | Last modified: | 2024-04-10 | | Method: | X-RAY DIFFRACTION (1.32 Å) | | Cite: | Far-reaching effects of tyrosine64 phosphorylation on Ras revealed with BeF 3 - complexes.
Commun Chem, 7, 2024
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3Q7V
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