6U3O
 
 | | JR51 DQ2-p.aeru-alpha2a complex | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, MHC class II HLA-DQ-alpha chain, MHC class II HLA-DQ-beta-1, ... | | Authors: | Petersen, J, Rossjohn, J. | | Deposit date: | 2019-08-22 | | Release date: | 2019-12-18 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.743 Å) | | Cite: | T cell receptor cross-reactivity between gliadin and bacterial peptides in celiac disease.
Nat.Struct.Mol.Biol., 27, 2020
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5FU8
 | | Pseudomonas aeruginosa RmlA in complex with allosteric inhibitor | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CHLORIDE ION, GLUCOSE-1-PHOSPHATE THYMIDYLYLTRANSFERASE, ... | | Authors: | Alphey, M.S, Tran, F, Westwood, N.J, Naismith, J.H. | | Deposit date: | 2016-01-21 | | Release date: | 2017-02-22 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Allosteric Competitive Inhibitors of the Glucose-1-Phosphate Thymidylyltransferase (Rmla) from Pseudomonas Aeruginosa.
To be Published
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5FJW
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5N75
 | | 14-3-3 sigma in complex with TAZ pS89 peptide | | Descriptor: | 14-3-3 protein sigma, CHLORIDE ION, MAGNESIUM ION, ... | | Authors: | Sijbesma, E, Leysen, S, Ottmann, C. | | Deposit date: | 2017-02-19 | | Release date: | 2017-07-19 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.803 Å) | | Cite: | Identification of Two Secondary Ligand Binding Sites in 14-3-3 Proteins Using Fragment Screening.
Biochemistry, 56, 2017
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5FQK
 | | W229D and F290W mutant of the last common ancestor of Gram-negative bacteria (GNCA4) beta-lactamase class A bound to 5(6)-nitrobenzotriazole (TS-analog) | | Descriptor: | 6-NITROBENZOTRIAZOLE, GNCA4 LACTAMASE W229D AND F290W | | Authors: | Gavira, J.A, Risso, V.A, Martinez-Rodriguez, S, Sanchez-Ruiz, J.M. | | Deposit date: | 2015-12-11 | | Release date: | 2016-12-21 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.767 Å) | | Cite: | De novo active sites for resurrected Precambrian enzymes.
Nat Commun, 8, 2017
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6TBC
 | | Crystal structure of S. aureus FabI in complex with NADPH and kalimantacin B | | Descriptor: | (2~{E},5~{R},10~{E},12~{E},15~{S},19~{R})-20-[[(2~{R},3~{R})-3-aminocarbonyloxy-2-methyl-butanoyl]amino]-3,5,15-trimethyl-7-methylidene-19-oxidanyl-17-oxidanylidene-icosa-2,10,12-trienoic acid, Enoyl-[acyl-carrier-protein] reductase [NADPH], NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Fage, C.D, Masschelein, J. | | Deposit date: | 2019-11-01 | | Release date: | 2020-04-01 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | The Kalimantacin Polyketide Antibiotics Inhibit Fatty Acid Biosynthesis in Staphylococcus aureus by Targeting the Enoyl-Acyl Carrier Protein Binding Site of FabI.
Angew.Chem.Int.Ed.Engl., 59, 2020
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5N5R
 | | 14-3-3 sigma in complex with TAZ pS89 peptide and fragment NV1 | | Descriptor: | 14-3-3 protein sigma, 2-azanyl-~{N}-(2,6-dimethylphenyl)-~{N}-propan-2-yl-ethanamide, CHLORIDE ION, ... | | Authors: | Sijbesma, E, Leysen, S, Ottmann, C. | | Deposit date: | 2017-02-14 | | Release date: | 2017-07-19 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.801 Å) | | Cite: | Identification of Two Secondary Ligand Binding Sites in 14-3-3 Proteins Using Fragment Screening.
Biochemistry, 56, 2017
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5HFU
 | | Crystal Structure of Human Hexokinase 2 with cmpd 27, a 2-amido-6-benzenesulfonamide glucosamine | | Descriptor: | Hexokinase-2, ~{N}-[(2~{S},3~{R},4~{R},5~{S},6~{R})-6-[[(4-cyanophenyl)sulfonylamino]methyl]-2,4,5-tris(oxidanyl)oxan-3-yl]-3-phenyl-benzamide | | Authors: | Campobasso, N, Zhao, B, Smallwood, A. | | Deposit date: | 2016-01-07 | | Release date: | 2016-03-30 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.923 Å) | | Cite: | Discovery of a Novel 2,6-Disubstituted Glucosamine Series of Potent and Selective Hexokinase 2 Inhibitors.
Acs Med.Chem.Lett., 7, 2016
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5AJK
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5HHN
 | | Crystal Structure of HLA-A*0201 in complex with M1-F5L | | Descriptor: | Beta-2-microglobulin, HLA class I histocompatibility antigen, A-2 alpha chain, ... | | Authors: | Gras, S, Josephs, T.M, Rossjohn, J. | | Deposit date: | 2016-01-11 | | Release date: | 2016-03-23 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | Molecular basis for universal HLA-A*0201-restricted CD8+ T-cell immunity against influenza viruses.
Proc.Natl.Acad.Sci.USA, 113, 2016
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6TE1
 | | Structure of the KDM1A/CoREST complex with the inhibitor 2-[3-{4-chloro-3-[(4-chlorophenyl)ethynyl]phenyl}-1-(3-morpholin-4-ylpropyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoethanol | | Descriptor: | 5-[4-cyclobutyl-1-[2-(4-piperidin-4-yloxyphenoxy)ethyl]imidazol-2-yl]-4-methyl-thieno[3,2-b]pyrrole, FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, ... | | Authors: | Pasqualato, S, Cecatiello, V. | | Deposit date: | 2019-11-11 | | Release date: | 2020-06-03 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (3.11 Å) | | Cite: | Discovery of Reversible Inhibitors of KDM1A Efficacious in Acute Myeloid Leukemia Models.
Acs Med.Chem.Lett., 11, 2020
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6TED
 | | Structure of complete, activated transcription complex Pol II-DSIF-PAF-SPT6 uncovers allosteric elongation activation by RTF1 | | Descriptor: | DNA (37-MER), DNA-directed RNA polymerase II subunit RPB9, DNA-directed RNA polymerase subunit, ... | | Authors: | Vos, S.M, Farnung, L, Cramer, P. | | Deposit date: | 2019-11-11 | | Release date: | 2020-07-22 | | Method: | ELECTRON MICROSCOPY (3.1 Å) | | Cite: | Structure of complete Pol II-DSIF-PAF-SPT6 transcription complex reveals RTF1 allosteric activation.
Nat.Struct.Mol.Biol., 27, 2020
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6KDU
 | | Structural basis for domain rotation during adenylation of active site K123 and fragment library screening against NAD+ -dependent DNA ligase from Mycobacterium tuberculosis | | Descriptor: | ADENOSINE MONOPHOSPHATE, BETA-NICOTINAMIDE RIBOSE MONOPHOSPHATE, DNA ligase A, ... | | Authors: | Ramachandran, R, Shukla, A, Afsar, M. | | Deposit date: | 2019-07-02 | | Release date: | 2020-07-01 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Salt bridges at the subdomain interfaces of the adenylation domain and active-site residues of Mycobacterium tuberculosis NAD + -dependent DNA ligase A (MtbLigA) are important for the initial steps of nick-sealing activity.
Acta Crystallogr D Struct Biol, 77, 2021
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6KC7
 | | Crystal structure of Nme1Cas9 in complex with sgRNA and target DNA (ATATGATT PAM) in seed-base paring state | | Descriptor: | CRISPR-associated endonuclease Cas9, DNA (5'-D(*AP*TP*AP*TP*GP*AP*TP*TP*TP*TP*A)-3'), DNA (5'-D(*TP*AP*AP*AP*AP*TP*CP*AP*TP*AP*TP*GP*TP*AP*AP*AP*GP*TP*T)-3'), ... | | Authors: | Sun, W, Yang, J, Cheng, Z, Liu, C, Wang, K, Huang, X, Wang, Y. | | Deposit date: | 2019-06-27 | | Release date: | 2019-11-06 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (3.3 Å) | | Cite: | Structures of Neisseria meningitidis Cas9 Complexes in Catalytically Poised and Anti-CRISPR-Inhibited States.
Mol.Cell, 76, 2019
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5NAL
 | | The crystal structure of inhibitor-15 covalently bound to PDE6D | | Descriptor: | Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta, ~{N}4-[(4-chlorophenyl)methyl]-~{N}1-(cyclohexylmethyl)-~{N}4-cyclopentyl-~{N}1-[(~{Z})-4-[(~{E})-methyliminomethyl]-5-oxidanyl-hex-4-enyl]benzene-1,4-disulfonamide | | Authors: | Fansa, E.K, Martin-Gago, P, Waldmann, H, Wittinghofer, A. | | Deposit date: | 2017-02-28 | | Release date: | 2017-05-10 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Covalent Protein Labeling at Glutamic Acids.
Cell Chem Biol, 24, 2017
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5NB8
 | | Structure of vWC domain from CCN3 | | Descriptor: | GLYCEROL, IMIDAZOLE, Protein NOV homolog | | Authors: | Xu, E.-R, Hyvonen, M. | | Deposit date: | 2017-03-01 | | Release date: | 2017-06-14 | | Last modified: | 2017-08-09 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural analyses of von Willebrand factor C domains of collagen 2A and CCN3 reveal an alternative mode of binding to bone morphogenetic protein-2.
J. Biol. Chem., 292, 2017
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7BLF
 | | Crystal structure of ene-reductase OYE4 from Botryotinia fuckeliana (BfOYE4) | | Descriptor: | FLAVIN MONONUCLEOTIDE, FORMIC ACID, Oxidored_FMN domain-containing protein | | Authors: | Robescu, M.S, Bergantino, E, Hall, M, Cendron, L. | | Deposit date: | 2021-01-18 | | Release date: | 2022-07-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Asymmetric Proton Transfer Catalysis by Stereocomplementary Old Yellow Enzymes for C=C Bond Isomerization Reaction
Acs Catalysis, 12, 2022
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5LR8
 | | Structure of plastidial phosphorylase Pho1 from Barley | | Descriptor: | Alpha-1,4 glucan phosphorylase, CITRIC ACID, PYRIDOXAL-5'-PHOSPHATE | | Authors: | Cuesta-Seijo, J.A, Ruzanski, C, Kruzewicz, K, Palcic, M.M. | | Deposit date: | 2016-08-18 | | Release date: | 2017-05-03 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Functional and structural characterization of plastidic starch phosphorylase during barley endosperm development.
PLoS ONE, 12, 2017
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5A0Z
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5LVN
 | | Human PDK1 Kinase Domain in Complex with Adenosine Bound to the ATP-Binding Site | | Descriptor: | 3-phosphoinositide-dependent protein kinase 1, ADENOSINE, CHLORIDE ION, ... | | Authors: | Schulze, J.O, Saladino, G, Busschots, K, Neimanis, S, Suess, E, Odadzic, D, Zeuzem, S, Hindie, V, Herbrand, A.K, Lisa, M.N, Alzari, P.M, Gervasio, F.L, Biondi, R.M. | | Deposit date: | 2016-09-14 | | Release date: | 2016-10-19 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.379 Å) | | Cite: | Bidirectional Allosteric Communication between the ATP-Binding Site and the Regulatory PIF Pocket in PDK1 Protein Kinase.
Cell Chem Biol, 23, 2016
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5H8X
 | | Crystal structure of the complex MMP-8/BF471 (catechol inhibitor) | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, Neutrophil collagenase, ... | | Authors: | Pochetti, G, Montanari, R, Capelli, D, Tortorella, P. | | Deposit date: | 2015-12-24 | | Release date: | 2016-11-02 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Catechol-based matrix metalloproteinase inhibitors with additional antioxidative activity.
J Enzyme Inhib Med Chem, 31, 2016
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5M0A
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5AHF
 | | Crystal structure of Salmonella enterica HisA D7N with ProFAR | | Descriptor: | 1-(5-phosphoribosyl)-5-[(5-phosphoribosylamino)methylideneamino] imidazole-4-carboxamide isomerase, GLYCEROL, [(2R,3S,4R,5R)-5-[4-aminocarbonyl-5-[(E)-[[(2R,3R,4S,5R)-3,4-bis(oxidanyl)-5-(phosphonooxymethyl)oxolan-2-yl]amino]methylideneamino]imidazol-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate | | Authors: | Soderholm, A, Guo, X, Newton, M.S, Evans, G.B, Nasvall, J, Patrick, W.M, Selmer, M. | | Deposit date: | 2015-02-05 | | Release date: | 2015-09-02 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.201 Å) | | Cite: | Two-Step Ligand Binding in a Beta/Alpha8 Barrel Enzyme -Substrate-Bound Structures Shed New Light on the Catalytic Cycle of Hisa
J.Biol.Chem., 290, 2015
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6KC8
 | | Crystal structure of WT Nme1Cas9 in complex with sgRNA and target DNA (ATATGATT PAM) in post-cleavage state | | Descriptor: | CRISPR-associated endonuclease Cas9, DNA (5'-D(*AP*TP*AP*TP*GP*AP*TP*TP*TP*TP*A)-3'), DNA (5'-D(*TP*AP*AP*AP*AP*TP*CP*AP*TP*AP*TP*GP*TP*A)-3'), ... | | Authors: | Sun, W, Yang, J, Cheng, Z, Liu, C, Wang, K, Huang, X, Wang, Y. | | Deposit date: | 2019-06-27 | | Release date: | 2019-11-06 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Structures of Neisseria meningitidis Cas9 Complexes in Catalytically Poised and Anti-CRISPR-Inhibited States.
Mol.Cell, 76, 2019
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5LRM
 | | Structure of di-zinc MCR-1 in P41212 space group | | Descriptor: | GLYCEROL, ZINC ION, phosphatidylethanolamine transferase Mcr-1 | | Authors: | Hinchliffe, P, Spencer, J. | | Deposit date: | 2016-08-19 | | Release date: | 2016-12-07 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Insights into the Mechanistic Basis of Plasmid-Mediated Colistin Resistance from Crystal Structures of the Catalytic Domain of MCR-1.
Sci Rep, 7, 2017
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