6H1V
 
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7RCZ
 | | Crystal structure of C. difficile SpoVD in complex with ampicillin | | Descriptor: | (2R,4S)-2-[(R)-{[(2R)-2-amino-2-phenylacetyl]amino}(carboxy)methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Sacco, M, Chen, Y. | | Deposit date: | 2021-07-08 | | Release date: | 2022-03-23 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | A unique class of Zn 2+ -binding serine-based PBPs underlies cephalosporin resistance and sporogenesis in Clostridioides difficile.
Nat Commun, 13, 2022
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6H2A
 | | Structure of S70A BlaC from Mycobacterium tuberculosis obtained from crystals produced in the presence of DTT | | Descriptor: | 2,3-DIHYDROXY-1,4-DITHIOBUTANE, Beta-lactamase, GLYCEROL, ... | | Authors: | Tassoni, R, Pannu, N.S, Ubbink, M. | | Deposit date: | 2018-07-13 | | Release date: | 2019-01-23 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.54 Å) | | Cite: | New Conformations of Acylation Adducts of Inhibitors of beta-Lactamase from Mycobacterium tuberculosis.
Biochemistry, 58, 2019
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5TOH
 | | Crystal Structure of the Marburg Virus VP35 Oligomerization Domain I2 | | Descriptor: | Polymerase cofactor VP35 | | Authors: | Bruhn, J.F, Kirchdoerfer, R.N, Tickle, I.J, Bricogne, G, Saphire, E.O. | | Deposit date: | 2016-10-17 | | Release date: | 2016-11-09 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | Crystal Structure of the Marburg Virus VP35 Oligomerization Domain.
J. Virol., 91, 2017
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6YVE
 | | Glycogen phosphorylase b in complex with pelargonidin 3-O-beta-D-glucoside | | Descriptor: | DIMETHYL SULFOXIDE, Glycogen phosphorylase, muscle form, ... | | Authors: | Drakou, C.E, Gardeli, C, Tsialtas, I, Alexopoulos, S, Mallouchos, A, Koulas, S, Tsagkarakou, A, Asimakopoulos, D, Leonidas, D.D, Psarra, A.M, Skamnaki, V.T. | | Deposit date: | 2020-04-28 | | Release date: | 2020-11-18 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Affinity Crystallography Reveals Binding of Pomegranate Juice Anthocyanins at the Inhibitor Site of Glycogen Phosphorylase: The Contribution of a Sugar Moiety to Potency and Its Implications to the Binding Mode.
J.Agric.Food Chem., 68, 2020
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8QLC
 | | Crystal structure of the pneumococcal Substrate-binding protein AliD in open conformation | | Descriptor: | AliD, MAGNESIUM ION | | Authors: | Alcorlo, M, Abdullah, M.R, Hammerschmidt, S, Hermoso, J. | | Deposit date: | 2023-09-19 | | Release date: | 2024-05-22 | | Last modified: | 2024-07-03 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Molecular and structural basis of oligopeptide recognition by the Ami transporter system in pneumococci.
Plos Pathog., 20, 2024
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7RCY
 | | Crystal structure of C. difficile penicillin-binding protein 2 in complex with ceftobiprole | | Descriptor: | (2R)-2-[(1R)-1-{[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(hydroxyimino)acetyl]amino}-2-oxoethyl]-5-({2-oxo-1-[(3R)-pyr rolidin-3-yl]-2,5-dihydro-1H-pyrrol-3-yl}methyl)-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid, Penicillin-binding protein, ZINC ION | | Authors: | Sacco, M, Chen, Y. | | Deposit date: | 2021-07-08 | | Release date: | 2022-03-23 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | A unique class of Zn 2+ -binding serine-based PBPs underlies cephalosporin resistance and sporogenesis in Clostridioides difficile.
Nat Commun, 13, 2022
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8BDM
 | | VCB in complex with compound 26 | | Descriptor: | (2~{S},4~{R})-~{N}-[[2-(2-methoxyethoxy)-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2~{R})-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Elongin-B, Elongin-C, ... | | Authors: | Sorrell, F.J, Mueller, J.E, Lehmann, M, Wegener, A. | | Deposit date: | 2022-10-19 | | Release date: | 2023-02-15 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.021 Å) | | Cite: | Systematic Potency and Property Assessment of VHL Ligands and Implications on PROTAC Design.
Chemmedchem, 18, 2023
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7RC3
 | | Aeronamide N-methyltransferase, AerE (Y137F) | | Descriptor: | ASPARTIC ACID, CALCIUM ION, HEXAETHYLENE GLYCOL, ... | | Authors: | Cogan, D.P, Reyes, R, Nair, S.K. | | Deposit date: | 2021-07-07 | | Release date: | 2022-03-30 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.53 Å) | | Cite: | Structure and mechanism for iterative amide N -methylation in the biosynthesis of channel-forming peptide cytotoxins.
Proc.Natl.Acad.Sci.USA, 119, 2022
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6GVJ
 | | Human Mps1 kinase domain with ordered activation loop | | Descriptor: | CHLORIDE ION, Dual specificity protein kinase TTK, GLYCEROL | | Authors: | Roorda, J.C, Hiruma, Y, Joosten, R.P, Perrakis, A. | | Deposit date: | 2018-06-21 | | Release date: | 2019-01-09 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.41 Å) | | Cite: | A crystal structure of the human protein kinase Mps1 reveals an ordered conformation of the activation loop.
Proteins, 87, 2019
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5TP3
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6YXA
 | | Structure of the bifunctional Rel enzyme from B. subtilis | | Descriptor: | GTP pyrophosphokinase, MANGANESE (II) ION | | Authors: | Pausch, P, Bange, G. | | Deposit date: | 2020-04-30 | | Release date: | 2020-09-23 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (3.95 Å) | | Cite: | Structural Basis for Regulation of the Opposing (p)ppGpp Synthetase and Hydrolase within the Stringent Response Orchestrator Rel.
Cell Rep, 32, 2020
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6H4W
 | | Crystal structure of human KDM4A in complex with compound 19d | | Descriptor: | 8-[4-[2-[4-(3-chlorophenyl)-4-methyl-piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Le Bihan, Y.V, van Montfort, R.L.M. | | Deposit date: | 2018-07-23 | | Release date: | 2019-06-12 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.81 Å) | | Cite: | C8-substituted pyrido[3,4-d]pyrimidin-4(3H)-ones: Studies towards the identification of potent, cell penetrant Jumonji C domain containing histone lysine demethylase 4 subfamily (KDM4) inhibitors, compound profiling in cell-based target engagement assays.
Eur.J.Med.Chem., 177, 2019
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7K3T
 | | Crystal Structure of SARS-CoV-2 Main Protease (3CLpro/Mpro) at 1.2 A Resolution and a Possible Capture of Zinc Binding Intermediate | | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, ZINC ION | | Authors: | Andi, B, Kumaran, D, Kreitler, D.F, Soares, A.S, Shi, W, Jakoncic, J, Fuchs, M.R, Keereetaweep, J, Shanklin, J, McSweeney, S. | | Deposit date: | 2020-09-13 | | Release date: | 2020-09-23 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Hepatitis C virus NS3/4A inhibitors and other drug-like compounds as covalent binders of SARS-CoV-2 main protease.
Sci Rep, 12, 2022
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5U7N
 | | CRYSTAL STRUCTURE OF A CHIMERIC CUA DOMAIN (SUBUNIT II) OF CYTOCHROME BA3 FROM THERMUS THERMOPHILUS WITH THE AMICYANIN LOOP | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, COPPER (II) ION, Cytochrome c oxidase subunit 2 | | Authors: | Otero, L.H, Klinke, S, Espinoza-Cara, A, Vila, A.J. | | Deposit date: | 2016-12-12 | | Release date: | 2017-11-22 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Engineering a bifunctional copper site in the cupredoxin fold by loop-directed mutagenesis.
Chem Sci, 9, 2018
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8BDN
 | | VCB in complex with compound 23 | | Descriptor: | (2~{R})-3-methyl-1-[(2~{S},4~{R})-2-[(5~{R})-5-methyl-5-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-4~{H}-1,2,4-oxadiazol-3-yl]-4-oxidanyl-pyrrolidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one, Elongin-B, Elongin-C, ... | | Authors: | Sorrell, F.J, Mueller, J.E, Lehmann, M, Wegener, A. | | Deposit date: | 2022-10-19 | | Release date: | 2023-02-15 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.76 Å) | | Cite: | Systematic Potency and Property Assessment of VHL Ligands and Implications on PROTAC Design.
Chemmedchem, 18, 2023
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6YX0
 | | Crystal structure of SHANK1 PDZ in complex with a peptide-small molecule hybrid | | Descriptor: | 4-[[2-(4-oxidanylidenebutanoyl)hydrazinyl]methyl]benzoic acid, PWQ-THR-ARG-LEU, SH3 and multiple ankyrin repeat domains protein 1 | | Authors: | Hegedus, Z, Hobor, F, Shoemark, D.K, Celis, S, Trinh, C.H, Sessions, R.B, Edwards, T.A, Wilson, A.J. | | Deposit date: | 2020-04-30 | | Release date: | 2021-01-20 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.57 Å) | | Cite: | Identification of beta-strand mediated protein-protein interaction inhibitors using ligand-directed fragment ligation.
Chem Sci, 12, 2021
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6GL8
 | | Crystal structure of Bcl-2 in complex with the novel orally active inhibitor S55746 | | Descriptor: | Apoptosis regulator Bcl-2,Apoptosis regulator Bcl-2,Apoptosis regulator Bcl-2,Bcl-2-like protein 1,Apoptosis regulator Bcl-2,Apoptosis regulator Bcl-2,Apoptosis regulator Bcl-2, ~{N}-(4-hydroxyphenyl)-3-[6-[[(3~{S})-3-(morpholin-4-ylmethyl)-3,4-dihydro-1~{H}-isoquinolin-2-yl]carbonyl]-1,3-benzodioxol-5-yl]-~{N}-phenyl-5,6,7,8-tetrahydroindolizine-1-carboxamide | | Authors: | Casara, P, Davidson, J, Claperon, A, Le Toumelin-Braizat, G, Vogler, M, Bruno, A, Chanrion, M, Lysiak-Auvity, G, Le Diguarher, T, Starck, J.B, Chen, I, Whitehead, N, Graham, C, Matassova, N, Dokurno, P, Pedder, C, Wang, Y, Qiu, S, Girard, A.M, Schneider, E, Grave, F, Studeny, A, Guasconi, G, Rocchetti, F, Maiga, S, Henlin, J.M, Colland, F, Kraus-Berthier, L, Le Gouill, S, Dyer, M.J.S, Hubbard, R, Wood, M, Amiot, M, Cohen, G.M, Hickman, J.A, Morris, E, Murray, J, Geneste, O. | | Deposit date: | 2018-05-23 | | Release date: | 2018-11-07 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | S55746 is a novel orally active BCL-2 selective and potent inhibitor that impairs hematological tumor growth.
Oncotarget, 9, 2018
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6H56
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5TPS
 | | Structure of a Fc heterodimer | | Descriptor: | Ig gamma-1 chain C region, beta-D-galactopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-6)-[2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-3)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, beta-D-galactopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-6)-[alpha-D-mannopyranose-(1-3)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose | | Authors: | Zhou, A, Wei, H. | | Deposit date: | 2016-10-21 | | Release date: | 2017-10-25 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | A new Fc heterodimer
To be published
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7K5F
 | | 1.90 A resolution structure of WT BfrB from Pseudomonas aeruginosa in complex with a protein-protein interaction inhibitor KM-5-50 | | Descriptor: | 4-{[(3-chloro-5-hydroxyphenyl)methyl]amino}-1H-isoindole-1,3(2H)-dione, Ferroxidase, POTASSIUM ION, ... | | Authors: | Lovell, S, Battaile, K.P, Soldano, A, Punchi-Hewage, A, Meraz, K, Annor-Gyamfi, J.K, Yao, H, Bunce, R.A, Rivera, M. | | Deposit date: | 2020-09-16 | | Release date: | 2020-12-16 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Small Molecule Inhibitors of the Bacterioferritin (BfrB)-Ferredoxin (Bfd) Complex Kill Biofilm-Embedded Pseudomonas aeruginosa Cells.
Acs Infect Dis., 7, 2021
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8RJV
 | | Crystal structure of SARS-CoV-2 main protease (MPro) in complex with the covalent inhibitor GUE-3778 (compound 12 in publication) | | Descriptor: | (phenylmethyl) ~{N}-[(2~{S})-1-[[(3-chloranyl-2-fluoranyl-phenyl)methyl-(iminomethyl)amino]-methyl-amino]-1-oxidanylidene-3-phenyl-propan-2-yl]carbamate, 3C-like proteinase nsp5 | | Authors: | Strater, N, Claff, T, Sylvester, K, Mueller, C.E, Guetschow, M, Useini, A. | | Deposit date: | 2023-12-21 | | Release date: | 2024-05-29 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.91 Å) | | Cite: | Macrocyclic Azapeptide Nitriles: Structure-Based Discovery of Potent SARS-CoV-2 Main Protease Inhibitors as Antiviral Drugs.
J.Med.Chem., 67, 2024
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7KEG
 | | Crystal structure from SARS-COV2 NendoU NSP15 | | Descriptor: | PHOSPHATE ION, Uridylate-specific endoribonuclease | | Authors: | Godoy, A.S, Nakamura, A.M, Pereira, H.M, Noske, G.D, Gawriljuk, V.O, Fernandes, R.S, Oliveira, K.I.Z, Oliva, G. | | Deposit date: | 2020-10-10 | | Release date: | 2020-12-02 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Allosteric regulation and crystallographic fragment screening of SARS-CoV-2 NSP15 endoribonuclease.
Nucleic Acids Res., 2023
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7RC4
 | | Aeronamide N-methyltransferase, AerE (D141A) | | Descriptor: | CALCIUM ION, HEXAETHYLENE GLYCOL, Methyltransferase family protein, ... | | Authors: | Cogan, D.P, Reyes, R, Nair, S.K. | | Deposit date: | 2021-07-07 | | Release date: | 2022-03-30 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.66 Å) | | Cite: | Structure and mechanism for iterative amide N -methylation in the biosynthesis of channel-forming peptide cytotoxins.
Proc.Natl.Acad.Sci.USA, 119, 2022
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5FJ1
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