8Q57
 
 | | Crystal structure of class II SFP aldolase from Yersinia aldovae (YaSqiA-Zn-SO4) with bound sulfate ions | | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, SODIUM ION, SULFATE ION, ... | | Authors: | Sharma, M, Davies, G.J. | | Deposit date: | 2023-08-08 | | Release date: | 2023-10-25 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Defining the molecular architecture, metal dependence, and distribution of metal-dependent class II sulfofructose-1-phosphate aldolases.
J.Biol.Chem., 299, 2023
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7S77
 | | Crystal structure of the G391V variant of human PGM-1 | | Descriptor: | Phosphoglucomutase-1, SULFATE ION | | Authors: | Stiers, K.M, Beamer, L.J. | | Deposit date: | 2021-09-15 | | Release date: | 2022-05-04 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Effects of the T337M and G391V disease-related variants on human phosphoglucomutase 1: structural disruptions large and small.
Acta Crystallogr.,Sect.F, 78, 2022
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5M6N
 | | Small Molecule inhibitors of IAP | | Descriptor: | 1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2~{H}-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2~{R},5~{R})-5-methyl-2-[[(3~{R})-3-methylmorpholin-4-yl]methyl]piperazin-4-ium-1-yl]ethanone, Baculoviral IAP repeat-containing protein 2, SULFATE ION, ... | | Authors: | Williams, P.A. | | Deposit date: | 2016-10-25 | | Release date: | 2017-05-24 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Discovery of a Potent Nonpeptidomimetic, Small-Molecule Antagonist of Cellular Inhibitor of Apoptosis Protein 1 (cIAP1) and X-Linked Inhibitor of Apoptosis Protein (XIAP).
J. Med. Chem., 60, 2017
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6YAW
 | | Crystal structure of human GSTA1-1 bound to the glutathione adduct of cinnamaldehyde | | Descriptor: | (2~{S})-2-azanyl-5-[[(2~{R})-1-(2-hydroxy-2-oxoethylamino)-1-oxidanylidene-3-[(1~{R})-3-oxidanylidene-1-phenyl-propyl]sulfanyl-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid, GLYCEROL, Glutathione S-transferase A1 | | Authors: | Schwartz, M, Neiers, F. | | Deposit date: | 2020-03-13 | | Release date: | 2020-08-26 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.19 Å) | | Cite: | Interactions Between Odorants and Glutathione Transferases in the Human Olfactory Cleft.
Chem.Senses, 45, 2020
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7AIG
 | | HIV-1 REVERSE TRANSCRIPTASE COMPLEX WITH DNA AND L-GLUTAMATE TENOFOVIR | | Descriptor: | DNA (5'-D(*CP*AP*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*GP*(MRG)P*CP*GP*CP*CP*(DDG))-3'), DNA (5'-D(P*GP*GP*TP*CP*GP*GP*CP*GP*CP*CP*CP*GP*AP*AP*CP*AP*GP*GP*GP*AP*CP*TP*G)-3'), Gag-Pol polyprotein, ... | | Authors: | Gu, W, Martinez, S.E, Nguyen, H, Xu, H, Herdewijn, P, de Jonghe, S, Das, K. | | Deposit date: | 2020-09-27 | | Release date: | 2021-01-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.95 Å) | | Cite: | Tenofovir-Amino Acid Conjugates Act as Polymerase Substrates-Implications for Avoiding Cellular Phosphorylation in the Discovery of Nucleotide Analogues.
J.Med.Chem., 64, 2021
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9E7G
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7SPD
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9M8V
 | | dimer-GPR3-Gs complex | | Descriptor: | 1-DODECANOL, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, ... | | Authors: | Geng, C, Jun, X. | | Deposit date: | 2025-03-13 | | Release date: | 2025-09-24 | | Last modified: | 2025-10-01 | | Method: | ELECTRON MICROSCOPY (3.83 Å) | | Cite: | Mechanism and function of GPR3 regulated by a negative allosteric modulator.
Nat Commun, 16, 2025
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7ZZR
 | | HDAC2 in complex with inhibitory ligand | | Descriptor: | 1,2-ETHANEDIOL, 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, CALCIUM ION, ... | | Authors: | Cleasby, A, Tisi, D. | | Deposit date: | 2022-05-26 | | Release date: | 2022-09-21 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (2.168 Å) | | Cite: | Fragment-Based Discovery of a Novel, Brain Penetrant, Orally Active HDAC2 Inhibitor.
Acs Med.Chem.Lett., 13, 2022
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8A0B
 | | Inhibitor binding to HDAC2 | | Descriptor: | 1,2-ETHANEDIOL, 1,3-dihydroisoindol-2-yl-[(2R,4S)-4-phenylpyrrolidin-1-ium-2-yl]methanone, 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, ... | | Authors: | Cleasby, A, Tisi, D. | | Deposit date: | 2022-05-27 | | Release date: | 2022-09-21 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.746 Å) | | Cite: | Fragment-Based Discovery of a Novel, Brain Penetrant, Orally Active HDAC2 Inhibitor.
Acs Med.Chem.Lett., 13, 2022
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7ZYS
 | | Crystal Structure of Unlinked NS2B-NS3 Protease from Zika Virus in Complex with Inhibitor MI-2227 | | Descriptor: | 1-[(8~{R},15~{S},18~{S})-18-(4-azanylbutyl)-15-butyl-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(26),22,24-trien-8-yl]guanidine, Serine protease NS3, Serine protease subunit NS2B | | Authors: | Huber, S, Steinmetzer, T. | | Deposit date: | 2022-05-25 | | Release date: | 2022-07-13 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.26 Å) | | Cite: | Synthesis and structural characterization of new macrocyclic inhibitors of the Zika virus NS2B-NS3 protease.
Arch Pharm, 2024
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6ZQ0
 | | Structure of a-l-AraAZI-Bound MgGH51 a-L-Arabinofuranosidase Crystal Type 1 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, MgGH51, ... | | Authors: | McGregor, N.G.S, Davies, G.J. | | Deposit date: | 2020-07-09 | | Release date: | 2020-11-18 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | Structure of a GH51 alpha-L-arabinofuranosidase from Meripilus giganteus: conserved substrate recognition from bacteria to fungi.
Acta Crystallogr D Struct Biol, 76, 2020
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6ZPZ
 | | Structure of a-l-AraCS-Bound MgGH51 a-L-Arabinofuranosidase Crystal Type 1 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, MgGH51, ... | | Authors: | McGregor, N.G.S, Davies, G.J. | | Deposit date: | 2020-07-09 | | Release date: | 2020-11-11 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.71 Å) | | Cite: | Structure of a GH51 alpha-L-arabinofuranosidase from Meripilus giganteus: conserved substrate recognition from bacteria to fungi.
Acta Crystallogr D Struct Biol, 76, 2020
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7NYO
 | | Mutant A541L of SH3 domain of JNK-interacting Protein 1 (JIP1) | | Descriptor: | 1,2-ETHANEDIOL, SH3 domain of JNK-interacting Protein 1 (JIP1), SULFATE ION, ... | | Authors: | Perez, L.M, Ielasi, F.S, Palencia, A, Jensen, M.R. | | Deposit date: | 2021-03-23 | | Release date: | 2021-12-22 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Visualizing protein breathing motions associated with aromatic ring flipping.
Nature, 602, 2022
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7SEP
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7BYQ
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8IAX
 | | Crystal structure of Streptococcus pneumoniae pyruvate kinase in complex with phosphoenolpyruvate and fructose 1,6-bisphosphate | | Descriptor: | 1,6-di-O-phosphono-beta-D-fructofuranose, MAGNESIUM ION, PHOSPHOENOLPYRUVATE, ... | | Authors: | Nakashima, R, Taguchi, A. | | Deposit date: | 2023-02-09 | | Release date: | 2023-06-14 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Functional and structural characterization of Streptococcus pneumoniae pyruvate kinase involved in fosfomycin resistance.
J.Biol.Chem., 299, 2023
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5FG4
 | | Crystal structure of the bromodomain of human BRPF1 in complex with OF-1 chemical probe | | Descriptor: | 4-bromanyl-~{N}-(6-methoxy-1,3-dimethyl-2-oxidanylidene-benzimidazol-5-yl)-2-methyl-benzenesulfonamide, Peregrin | | Authors: | Tallant, C, Owen, D.R, Gerstenberger, B.S, Savitsky, P, Chaikuad, A, Fedorov, O, Nunez-Alonso, G, Filippakopoulos, P, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Muller, S, Knapp, S. | | Deposit date: | 2015-12-20 | | Release date: | 2016-01-13 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Crystal structure of the bromodomain of human BRPF1 in complex with OF-1 chemical probe
To Be Published
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7BZ1
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7A5P
 | | Human C Complex Spliceosome - Medium-resolution PERIPHERY | | Descriptor: | Cell division cycle 5-like protein, Crooked neck-like protein 1, Eukaryotic initiation factor 4A-III, ... | | Authors: | Bertram, K, Kastner, B. | | Deposit date: | 2020-08-21 | | Release date: | 2020-10-14 | | Last modified: | 2024-10-09 | | Method: | ELECTRON MICROSCOPY (5 Å) | | Cite: | Structural Insights into the Roles of Metazoan-Specific Splicing Factors in the Human Step 1 Spliceosome.
Mol.Cell, 80, 2020
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5YR4
 | | Human methionine aminopeptidase type 1b (F309M mutant) in complex with TNP470 | | Descriptor: | (1R,2S,3S,4R)-4-hydroxy-2-methoxy-4-methyl-3-[(2R,3R)-2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]cyclohexyl (chloroacetyl)carbamate, COBALT (II) ION, GLYCEROL, ... | | Authors: | Arya, T, Pillalamarri, V, Addlagatta, A. | | Deposit date: | 2017-11-08 | | Release date: | 2018-11-14 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Discovery of natural product ovalicin sensitive type 1 methionine aminopeptidases: molecular and structural basis.
Biochem. J., 476, 2019
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6TG4
 | | Tankyrase 2 in complex with an inhibitor (OM-1700) | | Descriptor: | N-[3-[5-(5-ethoxypyridin-2-yl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]pyridine-2-carboxamide, Tankyrase-2, ZINC ION | | Authors: | Sowa, S.T, Lehtio, L. | | Deposit date: | 2019-11-15 | | Release date: | 2020-07-08 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.76 Å) | | Cite: | Preclinical Lead Optimization of a 1,2,4-Triazole Based Tankyrase Inhibitor.
J.Med.Chem., 63, 2020
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7SVM
 | | DPP8 IN COMPLEX WITH LIGAND ICeD-2 | | Descriptor: | (2S)-2-amino-1-(1,3-dihydro-2H-isoindol-2-yl)-2-[(1r,4S)-4-(pyrrolidin-1-yl)cyclohexyl]ethan-1-one, Dipeptidyl peptidase 8, trimethylamine oxide | | Authors: | Lammens, A, Hollenstein, K, Klein, D.J. | | Deposit date: | 2021-11-19 | | Release date: | 2022-10-05 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.69 Å) | | Cite: | A Phenotypic Screen Identifies Potent DPP9 Inhibitors Capable of Killing HIV-1 Infected Cells.
Acs Chem.Biol., 17, 2022
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9EB2
 | | Chicken YF1*7.1 molecule presenting an endogenous N-myristoylated amino acid | | Descriptor: | Beta-2-microglobulin, CHLORIDE ION, GLYCEROL, ... | | Authors: | Khandokar, Y, Wang, C.J.H, Rossjohn, J, Le Nours, J. | | Deposit date: | 2024-11-11 | | Release date: | 2025-07-23 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Molecular basis for presentation of N-myristoylated peptides by the chicken YF1∗7.1 molecule.
J.Biol.Chem., 301, 2025
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7SS1
 | | The structure of NTMT1 in complex with compound GD433 | | Descriptor: | (1R,3S,4R)-1-azabicyclo[2.2.2]octan-3-yl {2-[2-(4-fluoro-3-hydroxyphenyl)-1,3-thiazol-4-yl]propan-2-yl}carbamate, N-terminal Xaa-Pro-Lys N-methyltransferase 1, S-ADENOSYL-L-HOMOCYSTEINE | | Authors: | Yadav, R, Guangping, D, Deng, Y, Huang, R, Noinaj, N. | | Deposit date: | 2021-11-09 | | Release date: | 2022-11-16 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Discovery of a first-in-class small molecule inhibitor for Protein N-terminal methyltransferases 1/2
To Be Published
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