8B8T
 
 | | Open conformation of the complex of DNA ligase I on PCNA and DNA in the presence of ATP | | Descriptor: | DNA ligase 1, Proliferating cell nuclear antigen | | Authors: | Blair, K, Tehseen, M, Raducanu, V.S, Shahid, T, Lancey, C, Cruehet, R, Hamdan, S, De Biasio, A. | | Deposit date: | 2022-10-05 | | Release date: | 2023-01-11 | | Last modified: | 2025-07-09 | | Method: | ELECTRON MICROSCOPY (4.2 Å) | | Cite: | Mechanism of human Lig1 regulation by PCNA in Okazaki fragment sealing.
Nat Commun, 13, 2022
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7OPB
 | | IL7R in complex with an antagonist | | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, IL7R binder, ... | | Authors: | Markovic, I, Verschueren, K.H.G, Verstraete, K, Savvides, S.N. | | Deposit date: | 2021-05-31 | | Release date: | 2022-05-11 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.144 Å) | | Cite: | Design of protein-binding proteins from the target structure alone.
Nature, 605, 2022
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8E3D
 | | ZBTB7A Zinc Finger Domain Bound to DNA Duplex Containing CAST sequence (#11) | | Descriptor: | 1,2-ETHANEDIOL, DNA (5'-D(*AP*TP*TP*TP*GP*GP*GP*GP*AP*GP*GP*GP*GP*TP*CP*TP*TP*TP*AP*AP*CP*C)-3'), DNA (5'-D(P*GP*GP*TP*AP*AP*AP*AP*GP*AP*CP*CP*CP*CP*TP*CP*CP*CP*CP*AP*AP*AP*T)-3'), ... | | Authors: | Horton, J.R, Ren, R, Cheng, X. | | Deposit date: | 2022-08-17 | | Release date: | 2023-02-08 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.62 Å) | | Cite: | Structural basis for transcription factor ZBTB7A recognition of DNA and effects of ZBTB7A somatic mutations that occur in human acute myeloid leukemia.
J.Biol.Chem., 299, 2023
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8BQK
 | | W-formate dehydrogenase from Desulfovibrio vulgaris - Soaking with Formate 22 min | | Descriptor: | 1,2-ETHANEDIOL, 2-AMINO-5,6-DIMERCAPTO-7-METHYL-3,7,8A,9-TETRAHYDRO-8-OXA-1,3,9,10-TETRAAZA-ANTHRACEN-4-ONE GUANOSINE DINUCLEOTIDE, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Vilela-Alves, G, Mota, C, Oliveira, A.R, Manuel, R.R, Pereira, I.C, Romao, M.J. | | Deposit date: | 2022-11-21 | | Release date: | 2023-01-18 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.587 Å) | | Cite: | Tracking W-Formate Dehydrogenase Structural Changes During Catalysis and Enzyme Reoxidation.
Int J Mol Sci, 24, 2022
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8BQJ
 | | W-formate dehydrogenase from Desulfovibrio vulgaris - Soaking with Formate 5 min | | Descriptor: | 1,2-ETHANEDIOL, 2-AMINO-5,6-DIMERCAPTO-7-METHYL-3,7,8A,9-TETRAHYDRO-8-OXA-1,3,9,10-TETRAAZA-ANTHRACEN-4-ONE GUANOSINE DINUCLEOTIDE, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Vilela-Alves, G, Mota, C, Oliveira, A.R, Manuel, R.R, Pereira, I.C, Romao, M.J. | | Deposit date: | 2022-11-21 | | Release date: | 2023-01-18 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.107 Å) | | Cite: | Tracking W-Formate Dehydrogenase Structural Changes During Catalysis and Enzyme Reoxidation.
Int J Mol Sci, 24, 2022
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9NFM
 | | Tuna P-glycoprotein bound to DDT | | Descriptor: | 1-chloranyl-4-[2,2,2-tris(chloranyl)-1-(4-chlorophenyl)ethyl]benzene, Permeability Glycoprotein (P-gp) | | Authors: | Young, M.A, Rees, S.D, Nicklisch, S.C.T, Stowell, M, Hamdoun, A, Chang, G. | | Deposit date: | 2025-02-21 | | Release date: | 2025-06-04 | | Last modified: | 2025-06-18 | | Method: | ELECTRON MICROSCOPY (3.89 Å) | | Cite: | Cryo-EM Structures of Apo and DDT-Bound P-Glycoprotein in Yellowfin Tuna.
Environ Sci Technol., 59, 2025
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6NFK
 | | Crystal Structure of the Cancer Genomic DNA Mutator APOBEC3B with loop 7 from APOBEC3G bound to iodide | | Descriptor: | 1,2-ETHANEDIOL, DNA dC->dU-editing enzyme APOBEC-3B, IODIDE ION | | Authors: | Shi, K, Orellana, K, Aihara, H. | | Deposit date: | 2018-12-20 | | Release date: | 2019-12-25 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Active site plasticity and possible modes of chemical inhibition of the human DNA deaminase APOBEC3B
Faseb Bioadv, 2, 2020
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7NDY
 | | Di-phosphorylated Barrier-to-Autointegration Factor (BAF) in complex with LEM domain of Emerin | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Barrier-to-autointegration factor, N-terminally processed, ... | | Authors: | Marcelot, A, Le Du, M.H, Hoffmann, G, Zinn-Justin, S. | | Deposit date: | 2021-02-02 | | Release date: | 2021-04-07 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.44 Å) | | Cite: | Di-phosphorylated BAF shows altered structural dynamics and binding to DNA, but interacts with its nuclear envelope partners.
Nucleic Acids Res., 49, 2021
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8BQL
 | | W-formate dehydrogenase from Desulfovibrio vulgaris - Co-crystallized with Formate and Reoxidized by exposure to air for 12 min | | Descriptor: | 1,2-ETHANEDIOL, 2-AMINO-5,6-DIMERCAPTO-7-METHYL-3,7,8A,9-TETRAHYDRO-8-OXA-1,3,9,10-TETRAAZA-ANTHRACEN-4-ONE GUANOSINE DINUCLEOTIDE, Formate dehydrogenase, ... | | Authors: | Vilela-Alves, G, Mota, C, Oliveira, A.R, Manuel, R.R, Pereira, I.C, Romao, M.J. | | Deposit date: | 2022-11-21 | | Release date: | 2023-01-18 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.906 Å) | | Cite: | Tracking W-Formate Dehydrogenase Structural Changes During Catalysis and Enzyme Reoxidation.
Int J Mol Sci, 24, 2022
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8E5U
 | | Co-crystal structure of Chaetomium glucosidase with compound 9 | | Descriptor: | (2R,3R,4R,5S)-2-(hydroxymethyl)-1-(6-{2-nitro-4-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]anilino}hexyl)piperidine-3,4,5-triol, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Karade, S.S, Mariuzza, R.A. | | Deposit date: | 2022-08-22 | | Release date: | 2023-02-22 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.33 Å) | | Cite: | Structure-Based Design of Potent Iminosugar Inhibitors of Endoplasmic Reticulum alpha-Glucosidase I with Anti-SARS-CoV-2 Activity.
J.Med.Chem., 66, 2023
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8BQI
 | | W-formate dehydrogenase from Desulfovibrio vulgaris - Soaking with Formate 3 min | | Descriptor: | 1,2-ETHANEDIOL, 2-AMINO-5,6-DIMERCAPTO-7-METHYL-3,7,8A,9-TETRAHYDRO-8-OXA-1,3,9,10-TETRAAZA-ANTHRACEN-4-ONE GUANOSINE DINUCLEOTIDE, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Vilela-Alves, G, Mota, C, Oliveira, A.R, Manuel, R.R, Pereira, I.C, Romao, M.J. | | Deposit date: | 2022-11-21 | | Release date: | 2023-01-18 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.356 Å) | | Cite: | Tracking W-Formate Dehydrogenase Structural Changes During Catalysis and Enzyme Reoxidation.
Int J Mol Sci, 24, 2022
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7NNS
 | | Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound Momelotinib | | Descriptor: | 1,2-ETHANEDIOL, Activin receptor type I, Momelotinib, ... | | Authors: | Williams, E, Chen, Z, Burgess-Brown, N, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A.N. | | Deposit date: | 2021-02-25 | | Release date: | 2021-04-07 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.14 Å) | | Cite: | Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound Momelotinib
To Be Published
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8E4Z
 | | Co-crystal structure of Chaetomium glucosidase with compound 8 | | Descriptor: | (2R,3R,4R,5S)-1-(6-{[(4P)-4-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)-2-nitrophenyl]amino}hexyl)-2-(hydroxymethyl)piperidine-3,4,5-triol, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Karade, S.S, Mariuzza, R.A. | | Deposit date: | 2022-08-19 | | Release date: | 2023-02-22 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.37 Å) | | Cite: | Structure-Based Design of Potent Iminosugar Inhibitors of Endoplasmic Reticulum alpha-Glucosidase I with Anti-SARS-CoV-2 Activity.
J.Med.Chem., 66, 2023
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8BA4
 | | Crystal structure of JAK2 JH2-V617F in complex with Bemcentinib | | Descriptor: | 1-(3,4-diazatricyclo[9.4.0.0^{2,7}]pentadeca-1(11),2(7),3,5,12,14-hexaen-5-yl)-~{N}3-[(7~{S})-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5~{H}-benzo[7]annulen-3-yl]-1,2,4-triazole-3,5-diamine, Tyrosine-protein kinase JAK2 | | Authors: | Haikarainen, T, Silvennoinen, O. | | Deposit date: | 2022-10-11 | | Release date: | 2023-02-01 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Identification of Novel Small Molecule Ligands for JAK2 Pseudokinase Domain.
Pharmaceuticals, 16, 2023
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8BP2
 | | 2.8A STRUCTURE OF ZOLIFLODACIN WITH S.AUREUS DNA GYRASE AND DNA | | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, DNA (20-MER), DNA gyrase subunit A, ... | | Authors: | Bax, B.D, Morgan, H, Warren, A.J. | | Deposit date: | 2022-11-15 | | Release date: | 2023-02-08 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | A 2.8 angstrom Structure of Zoliflodacin in a DNA Cleavage Complex with Staphylococcus aureus DNA Gyrase.
Int J Mol Sci, 24, 2023
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7OL5
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8BBU
 | | Crystal structure of medical leech destabilase (high salt) | | Descriptor: | GLYCEROL, Lysozyme, MALONATE ION, ... | | Authors: | Marin, E, Bukhdruker, S, Manuvera, V, Kornilov, D, Zinovev, E, Bobrovsky, P, Lazarev, V, Borshchevskiy, V. | | Deposit date: | 2022-10-14 | | Release date: | 2023-02-08 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Structural insights into thrombolytic activity of destabilase from medicinal leech.
Sci Rep, 13, 2023
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8BBW
 | | Crystal structure of medical leech destabilase (low salt) | | Descriptor: | CHLORIDE ION, GLYCEROL, Lysozyme | | Authors: | Marin, E, Bukhdruker, S, Manuvera, V, Kornilov, D, Zinovev, E, Bobrovsky, P, Lazarev, V, Borshchevskiy, V. | | Deposit date: | 2022-10-14 | | Release date: | 2023-02-08 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Structural insights into thrombolytic activity of destabilase from medicinal leech.
Sci Rep, 13, 2023
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8E4I
 | | Co-crystal structure of Chaetomium glucosidase with compound 6 | | Descriptor: | (2R,3R,4R,5S)-2-(hydroxymethyl)-1-(6-{[(4P)-4-(5-methyl-1,2,4-oxadiazol-3-yl)-2-nitrophenyl]amino}hexyl)piperidine-3,4,5-triol, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Karade, S.S, Mariuzza, R.A. | | Deposit date: | 2022-08-18 | | Release date: | 2023-02-22 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structure-Based Design of Potent Iminosugar Inhibitors of Endoplasmic Reticulum alpha-Glucosidase I with Anti-SARS-CoV-2 Activity.
J.Med.Chem., 66, 2023
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7S6H
 | | Human PARP1 deltaV687-E688 bound to NAD+ analog EB-47 and to a DNA double strand break. | | Descriptor: | 1,2-ETHANEDIOL, 2-[4-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]carbonylpiperazin-1-yl]-N-(1-oxidanylidene-2,3-dihydroisoindol-4-yl)ethanamide, DNA (5'-D(*CP*GP*AP*CP*G)-3'), ... | | Authors: | Rouleau-Turcotte, E, Pascal, J.M. | | Deposit date: | 2021-09-14 | | Release date: | 2022-06-29 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Captured snapshots of PARP1 in the active state reveal the mechanics of PARP1 allostery.
Mol.Cell, 82, 2022
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9BTP
 | | Structure of human SHOC2 in complex with a small molecule inhibitor (S)-5 | | Descriptor: | (2S)-{2-[(4-chloro[1,1'-biphenyl]-3-yl)methoxy]phenyl}[(2-oxo-2,3-dihydro-1,3-benzoxazol-5-yl)amino]acetic acid, Leucine-rich repeat protein SHOC-2, POTASSIUM ION | | Authors: | Dhembi, A, Hauseman, Z.J, King, D. | | Deposit date: | 2024-05-15 | | Release date: | 2025-04-02 | | Last modified: | 2025-06-25 | | Method: | X-RAY DIFFRACTION (2.37 Å) | | Cite: | Targeting the SHOC2-RAS interaction in RAS-mutant cancers.
Nature, 642, 2025
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8BWB
 | | Spider toxin Pha1b (PnTx3-6) from Phoneutria nigriventer targeting CaV2.x calcium channels and TRPA1 channel | | Descriptor: | Omega-ctenitoxin-Pn4a | | Authors: | Mironov, P.A, Chernaya, E.M, Paramonov, A.S, Shenkarev, Z.O. | | Deposit date: | 2022-12-06 | | Release date: | 2023-06-21 | | Last modified: | 2024-11-20 | | Method: | SOLUTION NMR | | Cite: | Recombinant Production, NMR Solution Structure, and Membrane Interaction of the Ph alpha 1 beta Toxin, a TRPA1 Modulator from the Brazilian Armed Spider Phoneutria nigriventer .
Toxins, 15, 2023
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7NLT
 | | Crystal structure of Mycobacterium tuberculosis ArgB in complex with 4-(4-methylpiperazin-1-yl)benzoic acid | | Descriptor: | 4-(4-methylpiperazin-1-yl)benzoic acid, Acetylglutamate kinase, SULFATE ION | | Authors: | Mendes, V, Thomas, S.E, Cory-Wright, J, Blundell, T.L. | | Deposit date: | 2021-02-22 | | Release date: | 2021-06-30 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.225 Å) | | Cite: | A fragment-based approach to assess the ligandability of ArgB, ArgC, ArgD and ArgF in the L-arginine biosynthetic pathway of Mycobacterium tuberculosis
Comput Struct Biotechnol J, 19, 2021
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7NN8
 | | Crystal structure of Mycobacterium tuberculosis ArgB in complex with 1H-indole-3-carbonitrile. | | Descriptor: | 1,2-ETHANEDIOL, 1~{H}-indole-3-carbonitrile, Acetylglutamate kinase, ... | | Authors: | Mendes, V, Thomas, S.E, Cory-Wright, J, Blundell, T.L. | | Deposit date: | 2021-02-24 | | Release date: | 2021-06-30 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.267 Å) | | Cite: | A fragment-based approach to assess the ligandability of ArgB, ArgC, ArgD and ArgF in the L-arginine biosynthetic pathway of Mycobacterium tuberculosis
Comput Struct Biotechnol J, 19, 2021
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8BYU
 | | Crystal Structure of HexaBody-CD38 Fab in complex with CD38 | | Descriptor: | 1,2-ETHANEDIOL, ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1, Fab Heavy Chain, ... | | Authors: | Freier, R, Krapp, S, Hibbert, R.G. | | Deposit date: | 2022-12-14 | | Release date: | 2023-07-12 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Preclinical anti-tumour activity of HexaBody-CD38, a next-generation CD38 antibody with superior complement-dependent cytotoxic activity.
Ebiomedicine, 93, 2023
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