8R5M
 
 | | E-selectin complexed with glycomimetic ligand DS0567 | | Descriptor: | (2~{S})-3-cyclohexyl-2-[(2~{R},3~{R},4~{S},5~{S},6~{R})-2-[(1~{R},2~{R},3~{S})-3-ethyl-2-[(2~{S},3~{S},4~{R},5~{S},6~{S})-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-cyclohexyl]oxy-6-(hydroxymethyl)-5-oxidanyl-3-(phenylcarbonyloxy)oxan-4-yl]oxy-propanoic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | | Authors: | Jakob, R.P, Ernst, B, Maier, T. | | Deposit date: | 2023-11-17 | | Release date: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.49 Å) | | Cite: | Analogues of the pan-selectin antagonist rivipansel (GMI-1070).
Eur.J.Med.Chem., 272, 2024
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6PL1
 | | TRK-A IN COMPLEX WITH LIGAND 1B | | Descriptor: | High affinity nerve growth factor receptor, N-(5-{[(7-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)methyl]sulfanyl}-1,3,4-thiadiazol-2-yl)-N'-[3-(trifluoromethyl)phenyl]urea | | Authors: | Subramanian, G. | | Deposit date: | 2019-06-30 | | Release date: | 2019-10-09 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | Lead identification and characterization of hTrkA type 2 inhibitors.
Bioorg.Med.Chem.Lett., 29, 2019
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5IC1
 | | Structural analysis of a talin triple domain module, E1794Y, E1797Y, Q1801Y mutant | | Descriptor: | 1,2-ETHANEDIOL, Talin-1 | | Authors: | Wu, J, Chang, Y.-C.E, Zhang, H, Huang, Q.-Q. | | Deposit date: | 2016-02-22 | | Release date: | 2016-05-18 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structural and Functional Analysis of a Talin Triple-Domain Module Suggests an Alternative Talin Autoinhibitory Configuration.
Structure, 24, 2016
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8R8O
 | | Hallucinated de novo TIM barrel with three helical extensions - HalluTIM3-1 | | Descriptor: | ACETATE ION, CHLORIDE ION, GLYCEROL, ... | | Authors: | Beck, J, Shanmugaratnam, S, Hocker, B. | | Deposit date: | 2023-11-29 | | Release date: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Diversifying de novo TIM barrels by hallucination.
Protein Sci., 33, 2024
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8R3Q
 | | Transketolase from Plasmodium falciparum in complex with thiamin pyrophosphate | | Descriptor: | 1,2-ETHANEDIOL, CITRIC ACID, MAGNESIUM ION, ... | | Authors: | Ballut, L, Georges, R.N, Aghajari, N, Hecquet, L, Charmantray, F, Doumeche, B. | | Deposit date: | 2023-11-10 | | Release date: | 2024-05-22 | | Last modified: | 2024-12-04 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Biochemical, Bioinformatic, and Structural Comparisons of Transketolases and Position of Human Transketolase in the Enzyme Evolution.
Biochemistry, 63, 2024
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9F76
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6PO2
 | | In situ structure of BTV RNA-dependent RNA polymerase in BTV core | | Descriptor: | Inner core structural protein VP3, RNA-directed RNA polymerase | | Authors: | He, Y, Shivakoti, S, Ding, K, Cui, Y, Roy, P, Zhou, Z.H. | | Deposit date: | 2019-07-03 | | Release date: | 2019-08-07 | | Last modified: | 2025-05-21 | | Method: | ELECTRON MICROSCOPY (3.6 Å) | | Cite: | In situ structures of RNA-dependent RNA polymerase inside bluetongue virus before and after uncoating.
Proc.Natl.Acad.Sci.USA, 116, 2019
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6X21
 | | Crystal structure of PT1673 bound to HIF2a-B*:ARNT-B* complex | | Descriptor: | 1-(3-bromo-5-fluorophenoxy)-4-[(difluoromethyl)sulfonyl]-2-nitrobenzene, Aryl hydrocarbon receptor nuclear translocator, Endothelial PAS domain-containing protein 1 | | Authors: | Du, X. | | Deposit date: | 2020-05-19 | | Release date: | 2021-05-26 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | Crystal structure of PT1673 bound to HIF2a-B*:ARNT-B* complex
To Be Published
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8WR5
 | | The Crystal Structure of Mms2 from Biortus | | Descriptor: | 1,2-ETHANEDIOL, SULFATE ION, Ubiquitin-conjugating enzyme E2 variant 2 | | Authors: | Wang, F, Cheng, W, Yuan, Z, Lin, D, Guo, S. | | Deposit date: | 2023-10-13 | | Release date: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | The Crystal Structure of Mms2 from Biortus.
To Be Published
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6DQO
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9C34
 | | Proline utilization A with the FADH- N5 atom covalently modified by proline | | Descriptor: | (2S)-3,4-dihydro-2H-pyrrole-2-carboxylic acid, (2~{S},5~{R})-5-[10-[(2~{S},3~{S},4~{R})-5-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-2,3,4-tris(oxidanyl)pentyl]-7,8-dimethyl-2,4-bis(oxidanylidene)benzo[g]pteridin-5-yl]pyrrolidine-2-carboxylic acid, Bifunctional protein PutA, ... | | Authors: | Tanner, J.J, Buckley, D.P. | | Deposit date: | 2024-05-31 | | Release date: | 2025-06-04 | | Last modified: | 2025-09-10 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Visualization of covalent intermediates and conformational states of proline utilization A by X-ray crystallography and molecular dynamics simulations.
J.Biol.Chem., 301, 2025
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5ZML
 | | Stapled-peptides tailored against initiation of translation | | Descriptor: | 1,2-ETHANEDIOL, ACE-LYS-LYS-ARG-TYR-SER-ARG-MK8-GLN-LEU-LEU-MK8-PHE-ARG-ARG, Eukaryotic translation initiation factor 4E, ... | | Authors: | Lama, D, Liberator, A, Frosi, Y, Nakhle, J, Tsomia, N, Bashir, T, Lane, D.P, Brown, C.J, Verma, C.S, Auvin, S, Yano, J. | | Deposit date: | 2018-04-04 | | Release date: | 2019-02-20 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structural insights reveal a recognition feature for tailoring hydrocarbon stapled-peptides against the eukaryotic translation initiation factor 4E protein.
Chem Sci, 10, 2019
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9FBR
 | | Deletion mutant of chitinase MmChi60 | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CALCIUM ION, Chitinase 60, ... | | Authors: | Bejger, M, Rypniewski, W. | | Deposit date: | 2024-05-14 | | Release date: | 2025-05-28 | | Method: | X-RAY DIFFRACTION (1.743 Å) | | Cite: | Probing the structure and thermodynamics of a psychrophilic chitinase
To Be Published
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8RDA
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8RND
 | | Cathepsin S in complex with NNPI-C10 inhibitor | | Descriptor: | 1,2-ETHANEDIOL, Cathepsin S, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Petruzzella, A, Lau, K, Pojer, F, Oricchio, E. | | Deposit date: | 2024-01-09 | | Release date: | 2024-06-05 | | Last modified: | 2024-09-11 | | Method: | X-RAY DIFFRACTION (1.56 Å) | | Cite: | Antibody-peptide conjugates deliver covalent inhibitors blocking oncogenic cathepsins.
Nat.Chem.Biol., 20, 2024
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5L8M
 | | Wild-type PAS-GAF fragment from Deinococcus radiodurans Bphp collected at LCLS | | Descriptor: | 3-[2-[(Z)-[3-(2-carboxyethyl)-5-[(Z)-(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-4-methyl-pyrrol-1-ium -2-ylidene]methyl]-5-[(Z)-[(3E)-3-ethylidene-4-methyl-5-oxidanylidene-pyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-3- yl]propanoic acid, ACETATE ION, Bacteriophytochrome | | Authors: | Claesson, E, Takala, H, Edlund, P, Henry, L, Dods, R, Schmidt, M, Westenhoff, S. | | Deposit date: | 2016-06-08 | | Release date: | 2016-10-26 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | The room temperature crystal structure of a bacterial phytochrome determined by serial femtosecond crystallography.
Sci Rep, 6, 2016
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8ILV
 | | Cryo-EM structure of PI3Kalpha in complex with compound 18 | | Descriptor: | N-[(2R)-1-(ethylamino)-1-oxidanylidene-3-[3-(2-quinoxalin-6-ylethynyl)phenyl]propan-2-yl]-2,3-dimethyl-quinoxaline-6-carboxamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | Authors: | Zhou, Q, Liu, X, Neri, D, Li, W, Favalli, N, Bassi, G, Yang, S, Yang, D, Vogt, P.K, Wang, M.-W. | | Deposit date: | 2023-03-04 | | Release date: | 2023-09-06 | | Method: | ELECTRON MICROSCOPY (3.19 Å) | | Cite: | Structural insights into the interaction of three Y-shaped ligands with PI3K alpha.
Proc.Natl.Acad.Sci.USA, 120, 2023
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9C35
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6MN5
 | | Crystal structure of aminoglycoside acetyltransferase AAC(3)-IVa, H154A mutant, in complex with gentamicin C1A | | Descriptor: | (2R,3R,4R,5R)-2-((1S,2S,3R,4S,6R)-4,6-DIAMINO-3-((2R,3R,6S)-3-AMINO-6-(AMINOMETHYL)-TETRAHYDRO-2H-PYRAN-2-YLOXY)-2-HYDR OXYCYCLOHEXYLOXY)-5-METHYL-4-(METHYLAMINO)-TETRAHYDRO-2H-PYRAN-3,5-DIOL, 1,2-ETHANEDIOL, 3,6,9,12,15,18,21,24,27,30,33,36,39-TRIDECAOXAHENTETRACONTANE-1,41-DIOL, ... | | Authors: | Stogios, P.J, Evdokimova, E, Kim, Y, Di Leo, R, Savchenko, A, Joachimiak, A, Satchell, K.J, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2018-10-01 | | Release date: | 2018-10-24 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.58 Å) | | Cite: | Structural and molecular rationale for the diversification of resistance mediated by the Antibiotic_NAT family.
Commun Biol, 5, 2022
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8WFQ
 | | The Crystal Structure of RALDH1 from Biortus. | | Descriptor: | 1,2-ETHANEDIOL, 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, Aldehyde dehydrogenase 1A1 | | Authors: | Wang, F, Cheng, W, Lv, Z, Qi, J, Shen, Z. | | Deposit date: | 2023-09-20 | | Release date: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (3.5 Å) | | Cite: | The Crystal Structure of RALDH1 from Biortus.
To Be Published
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9CVD
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4XBG
 | | Crystal structure of human 4E10 Fab in complex with phosphatidic acid (06:0 PA): 2.73 A resolution | | Descriptor: | (2R)-3-(phosphonooxy)propane-1,2-diyl dihexanoate, 4E10 Fab heavy chain, 4E10 Fab light chain, ... | | Authors: | Irimia, A, Stanfield, R.L, Wilson, I.A. | | Deposit date: | 2014-12-16 | | Release date: | 2016-02-03 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.73 Å) | | Cite: | Crystallographic Identification of Lipid as an Integral Component of the Epitope of HIV Broadly Neutralizing Antibody 4E10.
Immunity, 44, 2016
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8JXR
 | | Structure of nanobody-bound DRD1_LSD complex | | Descriptor: | (8alpha)-N,N-diethyl-6-methyl-9,10-didehydroergoline-8-carboxamide, D(1A) dopamine receptor, Fab 8D3 heavy chain, ... | | Authors: | Zhuang, Y, Xu, Y, Fan, L, Wang, S, Xu, H.E. | | Deposit date: | 2023-07-01 | | Release date: | 2024-09-04 | | Last modified: | 2024-10-30 | | Method: | ELECTRON MICROSCOPY (3.57 Å) | | Cite: | Structural basis of psychedelic LSD recognition at dopamine D 1 receptor.
Neuron, 112, 2024
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8TP5
 | | H1 hemagglutinin (NC99) in complex with RBS-targeting Fab 1-1-1E04 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Heavy chain of Fab 1-1-1E04, ... | | Authors: | Yang, Y.R, Han, J, Perrett, H.R, Ward, A.B. | | Deposit date: | 2023-08-04 | | Release date: | 2023-10-11 | | Last modified: | 2025-05-14 | | Method: | ELECTRON MICROSCOPY (2.9 Å) | | Cite: | Immune memory shapes human polyclonal antibody responses to H2N2 vaccination.
Cell Rep, 43, 2024
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5XCX
 | | Crystal structure of TS2/16 Fv-clasp fragment | | Descriptor: | 3-CYCLOHEXYL-1-PROPYLSULFONIC ACID, GLYCEROL, PHOSPHATE ION, ... | | Authors: | Arimori, T, Takagi, J. | | Deposit date: | 2017-03-23 | | Release date: | 2017-10-04 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.04 Å) | | Cite: | Fv-clasp: An Artificially Designed Small Antibody Fragment with Improved Production Compatibility, Stability, and Crystallizability
Structure, 25, 2017
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