7M8H
 
 | | Structure of Memo1 C244S metal binding site mutant at 1.75A | | Descriptor: | 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Boniecki, M.T, Uhlemann, E.E, Dmitriev, O.Y. | | Deposit date: | 2021-03-29 | | Release date: | 2022-04-06 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | MEMO1 binds iron and modulates iron homeostasis in cancer cells.
Elife, 13, 2024
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9BMB
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9JNE
 | | Crystal Structure of SME-1 E166A mutant in complex with Doripenem | | Descriptor: | (2S,3R,4S)-2-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-3-methyl-4-({(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl}sulfanyl)-3,4-dihydro-2H-pyrrole-5-carboxylic acid, DI(HYDROXYETHYL)ETHER, TETRAETHYLENE GLYCOL, ... | | Authors: | Dhankhar, K, Hazra, S. | | Deposit date: | 2024-09-23 | | Release date: | 2025-10-01 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Crystal Structure of SME-1 E166A mutant in complex with Doripenem
To Be Published
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5HJL
 | | Crystal structure of class I tagatose 1,6-bisphosphate aldolase LacD from Streptococcus porcinus | | Descriptor: | SULFATE ION, Tagatose 1,6-diphosphate aldolase | | Authors: | Freichels, R, Kerff, F, Herman, R, Charlier, P, Galleni, M. | | Deposit date: | 2016-01-13 | | Release date: | 2016-12-07 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Structure and Characterization of a new class I Tagatose-1,6-bipshosphate aldolase from Streptococcus porcinus : switch in specificity directed by an Arginine
To Be Published
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5N1Q
 | | METHYL-COENZYME M REDUCTASE III FROM METHANOTHERMOCOCCUS THERMOLITHOTROPHICUS AT 1.9 A RESOLUTION | | Descriptor: | 1-THIOETHANESULFONIC ACID, Coenzyme B, FACTOR 430, ... | | Authors: | Wagner, T, Wegner, C.E, Ermler, U, Shima, S. | | Deposit date: | 2017-02-06 | | Release date: | 2017-06-14 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Phylogenetic and Structural Comparisons of the Three Types of Methyl Coenzyme M Reductase from Methanococcales and Methanobacteriales.
J.Bacteriol., 199, 2017
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9BM7
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5N21
 | | Crystal structure of the BCL6 BTB domain in complex with pyrazolo-pyrimidine ligand | | Descriptor: | 2-[(2~{S})-1-[3-cyano-7-[(2-oxidanylidene-3,4-dihydro-1~{H}-quinolin-6-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]ethanoic acid, B-cell lymphoma 6 protein, CHLORIDE ION | | Authors: | Robb, G, Ferguson, A, Hargreaves, D. | | Deposit date: | 2017-02-06 | | Release date: | 2017-05-17 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | Discovery of Pyrazolo[1,5-a]pyrimidine B-Cell Lymphoma 6 (BCL6) Binders and Optimization to High Affinity Macrocyclic Inhibitors.
J. Med. Chem., 60, 2017
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9BMF
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9BM1
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9BMC
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6HGX
 | | Soluble epoxide hydrolase in complex with 1-(4-((4-(tert-butyl)morpholin-2-yl)methoxy)phenyl)-3-cyclohexylurea | | Descriptor: | 1-[4-[[(2~{S})-4-~{tert}-butylmorpholin-2-yl]methoxy]phenyl]-3-cyclohexyl-urea, Bifunctional epoxide hydrolase 2, MAGNESIUM ION | | Authors: | Kramer, J.S, Pogoryelov, D, Hiesinger, K, Proschak, E. | | Deposit date: | 2018-08-23 | | Release date: | 2019-07-03 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.16 Å) | | Cite: | Computer-Aided Selective Optimization of Side Activities of Talinolol.
Acs Med.Chem.Lett., 10, 2019
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6HMK
 | | POLYADPRIBOSYL GLYCOHYDROLASE IN COMPLEX WITH PDD00016690 | | Descriptor: | 1-methyl-~{N}-(1-methylcyclopropyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-bis(oxidanylidene)quinazoline-6-sulfonamide, DIMETHYL SULFOXIDE, GLYCEROL, ... | | Authors: | Tucker, J.A, Barkauskaite, E. | | Deposit date: | 2018-09-12 | | Release date: | 2018-11-14 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.06 Å) | | Cite: | Cell-Active Small Molecule Inhibitors of the DNA-Damage Repair Enzyme Poly(ADP-ribose) Glycohydrolase (PARG): Discovery and Optimization of Orally Bioavailable Quinazolinedione Sulfonamides.
J.Med.Chem., 61, 2018
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8VQG
 | | X-ray crystal structure of Can f 1 | | Descriptor: | MALONATE ION, Major allergen Can f 1 | | Authors: | Khatri, K, Geoffrey, M.A, Pedersen, L.C, Champan, M.D, Pomes, A, Chruszcz, M. | | Deposit date: | 2024-01-18 | | Release date: | 2025-01-22 | | Last modified: | 2025-09-03 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Human IgE monoclonal antibodies define two unusual epitopes trapping dog allergen Can f 1 in different conformations.
Protein Sci., 34, 2025
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9BM2
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9BMJ
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9BMR
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6YF3
 | | FKBP12 in complex with the BMP potentiator compound 10 at 1.00A resolution | | Descriptor: | (1~{R},9~{S},12~{S},13~{R},14~{S},17~{R},18~{E},21~{S},23~{S},24~{R},25~{S},27~{R})-17-ethyl-25-methoxy-12-[(~{E})-1-[(1~{R},3~{R},4~{R})-3-methoxy-4-oxidanyl-cyclohexyl]prop-1-en-2-yl]-13,19,21,27-tetramethyl-1,14,23-tris(oxidanyl)-11,28-dioxa-4-azatricyclo[22.3.1.0^{4,9}]octacos-18-ene-2,3,10,16-tetrone, CADMIUM ION, CHLORIDE ION, ... | | Authors: | Kallen, J. | | Deposit date: | 2020-03-25 | | Release date: | 2021-03-10 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1 Å) | | Cite: | Phenotypic screen identifies calcineurin-sparing FK506 analogs as BMP potentiators for treatment of acute kidney injury.
Cell Chem Biol, 28, 2021
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6YF2
 | | FKBP12 in complex with the BMP potentiator compound 6 at 1.03A resolution | | Descriptor: | (1~{R},9~{S},12~{S},13~{R},14~{S},17~{R},18~{E},21~{S},23~{S},24~{R},25~{S},27~{R})-23,25-dimethoxy-12-[(~{E})-1-[(1~{R},3~{R},4~{R})-3-methoxy-4-oxidanyl-cyclohexyl]prop-1-en-2-yl]-13,19,21,27-tetramethyl-1,14-bis(oxidanyl)-17-(2-oxidanylidenepropyl)-11,28-dioxa-4-azatricyclo[22.3.1.0^{4,9}]octacos-18-ene-2,3,10,16-tetrone, CADMIUM ION, CHLORIDE ION, ... | | Authors: | Kallen, J. | | Deposit date: | 2020-03-25 | | Release date: | 2021-03-10 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.03 Å) | | Cite: | Phenotypic screen identifies calcineurin-sparing FK506 analogs as BMP potentiators for treatment of acute kidney injury.
Cell Chem Biol, 28, 2021
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5NBV
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6HOW
 | | Trypanosoma brucei PTR1 in complex with the triazine inhibitor 2a (F219). | | Descriptor: | (2~{R})-1-(3,4-dichlorophenyl)-2-(4-nitrophenyl)-2~{H}-1,3,5-triazine-4,6-diamine, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, Pteridine reductase | | Authors: | Landi, G, Pozzi, C, Mangani, S. | | Deposit date: | 2018-09-18 | | Release date: | 2019-05-08 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | Structural Insights into the Development of Cycloguanil Derivatives asTrypanosoma bruceiPteridine-Reductase-1 Inhibitors.
Acs Infect Dis., 5, 2019
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8AFZ
 | | Architecture of the ESCPE-1 membrane coat | | Descriptor: | Cation-independent mannose-6-phosphate receptor, Sorting nexin-1, Sorting nexin-5 | | Authors: | Lopez-Robles, C, Scaramuzza, S, Astorga-Simon, E, Ishida, M, Williamsom, C.D, Banos-Mateos, S, Gil-Carton, D, Romero, M, Vidaurrazaga, A, Fernandez-Recio, J, Rojas, A.L, Bonifacino, J.S, Castano-Diez, D, Hierro, A. | | Deposit date: | 2022-07-18 | | Release date: | 2023-06-21 | | Last modified: | 2024-07-24 | | Method: | ELECTRON MICROSCOPY (10 Å) | | Cite: | Architecture of the ESCPE-1 membrane coat.
Nat.Struct.Mol.Biol., 30, 2023
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8A9N
 | | Structure of DpA polyamine acetyltransferase in complex with 1,3-DAP | | Descriptor: | 1,3-DIAMINOPROPANE, Acetyltransferase, COENZYME A, ... | | Authors: | Garcia-Pino, A, Jurenas, D. | | Deposit date: | 2022-06-28 | | Release date: | 2023-07-12 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.854 Å) | | Cite: | A polyamine acetyltransferase regulates the motility and biofilm formation of Acinetobacter baumannii.
Nat Commun, 14, 2023
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7LOI
 | | Model of the HIV-1 gp41 membrane-proximal external region, transmembrane domain and cytoplasmic tail | | Descriptor: | Transmembrane protein gp41 | | Authors: | Piai, A, Fu, Q, Sharp, A.K, Bighi, B, Brown, A.M, Chou, J.J. | | Deposit date: | 2021-02-10 | | Release date: | 2021-04-28 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | NMR Model of the Entire Membrane-Interacting Region of the HIV-1 Fusion Protein and Its Perturbation of Membrane Morphology.
J.Am.Chem.Soc., 143, 2021
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8VRP
 | | HIV-CA Disulfide linked Hexamer bound to 4-Quinazolinone Scaffold inhibitor | | Descriptor: | IODIDE ION, N-[(1S)-1-[(3P,7M)-3-{4-chloro-3-[(ethanesulfonyl)amino]-1-(2,2,2-trifluoroethyl)-1H-indazol-7-yl}-7-(3-fluoro-4-formylphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(trifluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-1(4H)-yl]acetamide, Spacer peptide 1 | | Authors: | Goldstone, D.C, Walsham, L. | | Deposit date: | 2024-01-22 | | Release date: | 2025-07-23 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Discovery of 4-Quinazolinone-bearing Phenylalanine Derivatives as HIV-1 Capsid Inhibitors with Potent and Insensitivity Towards Clinically Relevant Resistant Mutations
To Be Published
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9C29
 | | Hexadecamer of NL4-3 WT HIV-1 intasome | | Descriptor: | DNA (5'-D(*AP*CP*TP*GP*CP*TP*AP*GP*AP*GP*AP*TP*TP*TP*TP*CP*CP*CP*G)-3'), DNA (5'-D(P*CP*GP*GP*GP*AP*AP*AP*AP*TP*CP*TP*CP*TP*AP*GP*CP*A)-3'), Integrase, ... | | Authors: | Lyumkis, D, Jing, T, Zhang, Z. | | Deposit date: | 2024-05-30 | | Release date: | 2025-06-25 | | Method: | ELECTRON MICROSCOPY (8 Å) | | Cite: | Oligomeric HIV-1 Integrase Structures Reveal Functional Plasticity for Intasome Assembly and RNA Binding
Biorxiv, 2025
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