6O5R
 
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9INR
 | | Crystal structure of PIN1 in complex with inhibitor C3 | | Descriptor: | 3,6,9,12,15,18,21,24,27,30,33,36,39-TRIDECAOXAHENTETRACONTANE-1,41-DIOL, Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1, SULFATE ION, ... | | Authors: | Zhang, L.J, Zhang, L.Y. | | Deposit date: | 2024-07-08 | | Release date: | 2024-09-25 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Re-Evaluating PIN1 as a Therapeutic Target in Oncology Using Neutral Inhibitors and PROTACs.
J.Med.Chem., 67, 2024
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6O5S
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8DEA
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8DG6
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9IYB
 | | Cryo-EM Structure of the Prostaglandin D2 Receptor 2-PGD2 Coupled to G Protein | | Descriptor: | 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, Guanine nucleotide-binding protein G(i) subunit alpha-1, ... | | Authors: | Xu, J, Xu, Y, Wu, C, Xu, H.E. | | Deposit date: | 2024-07-30 | | Release date: | 2024-12-04 | | Last modified: | 2025-02-26 | | Method: | ELECTRON MICROSCOPY (2.82 Å) | | Cite: | Molecular basis of lipid and ligand regulation of prostaglandin receptor DP2.
Proc.Natl.Acad.Sci.USA, 121, 2024
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4BHM
 | | The crystal structure of MoSub1-DNA complex reveals a novel DNA binding mode | | Descriptor: | 5'-D(*TP*TP*TP*TP*TP*TP*TP*TP)-3', MOSUB1 TRANSCRIPTION COFACTOR, SULFATE ION | | Authors: | Huang, J, Liu, H, Zhao, Y, Huang, D, liu, J, Peng, Y. | | Deposit date: | 2013-04-04 | | Release date: | 2014-04-23 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Substitution of Tryptophan 89 with Tyrosine Switches the DNA Binding Mode of Pc4.
Sci.Rep., 5, 2015
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5EOF
 | | Crystal structure of OPTN NTD and TBK1 CTD complex | | Descriptor: | Optineurin, Serine/threonine-protein kinase TBK1 | | Authors: | Li, F, Xie, X, Liu, J, Pan, L. | | Deposit date: | 2015-11-10 | | Release date: | 2016-09-28 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Structural insights into the interaction and disease mechanism of neurodegenerative disease-associated optineurin and TBK1 proteins.
Nat Commun, 7, 2016
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5EP6
 | | The crystal structure of NAP1 in complex with TBK1 | | Descriptor: | 5-azacytidine-induced protein 2, GLYCEROL, Serine/threonine-protein kinase TBK1 | | Authors: | Li, F, Xie, X, Liu, J, Pan, L. | | Deposit date: | 2015-11-11 | | Release date: | 2016-09-28 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.451 Å) | | Cite: | Structural insights into the interaction and disease mechanism of neurodegenerative disease-associated optineurin and TBK1 proteins.
Nat Commun, 7, 2016
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5EOA
 | | Crystal structure of OPTN E50K mutant and TBK1 complex | | Descriptor: | Optineurin, Serine/threonine-protein kinase TBK1 | | Authors: | Li, F, Xie, X, Liu, J, Pan, L. | | Deposit date: | 2015-11-10 | | Release date: | 2016-09-28 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.503 Å) | | Cite: | Structural insights into the interaction and disease mechanism of neurodegenerative disease-associated optineurin and TBK1 proteins.
Nat Commun, 7, 2016
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9JEF
 | | Cryo-EM structure of human TRPV3 in complex with linalool determined in MSP2N2 nanodisc | | Descriptor: | (2S)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl 2-(trimethylammonio)ethyl phosphate, (3~{R})-3,7-dimethylocta-1,6-dien-3-ol, Transient receptor potential cation channel subfamily V member 3 | | Authors: | Lu, X, Yao, J. | | Deposit date: | 2024-09-03 | | Release date: | 2025-03-26 | | Last modified: | 2025-04-02 | | Method: | ELECTRON MICROSCOPY (3.62 Å) | | Cite: | Plant essential oil targets TRPV3 for skin renewal and structural mechanism of action.
Nat Commun, 16, 2025
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9JE5
 | | Cryo-EM structure of human TRPV3 in complex with citronellal determined in MSP2N2 nanodisc | | Descriptor: | (2S)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl 2-(trimethylammonio)ethyl phosphate, (3~{S})-3,7-dimethyloct-6-enal, Transient receptor potential cation channel subfamily V member 3 | | Authors: | Lu, X, Yao, J. | | Deposit date: | 2024-09-02 | | Release date: | 2025-03-26 | | Last modified: | 2025-04-02 | | Method: | ELECTRON MICROSCOPY (3.53 Å) | | Cite: | Plant essential oil targets TRPV3 for skin renewal and structural mechanism of action.
Nat Commun, 16, 2025
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9JEG
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9JEE
 | | Cryo-EM structure of human TRPV3 in complex with citral determined in MSP2N2 nanodisc | | Descriptor: | (2S)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl 2-(trimethylammonio)ethyl phosphate, Geranaldehyde, Transient receptor potential cation channel subfamily V member 3 | | Authors: | Lu, X, Yao, J. | | Deposit date: | 2024-09-03 | | Release date: | 2025-03-26 | | Last modified: | 2025-04-02 | | Method: | ELECTRON MICROSCOPY (3.51 Å) | | Cite: | Plant essential oil targets TRPV3 for skin renewal and structural mechanism of action.
Nat Commun, 16, 2025
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9JDM
 | | Cryo-EM structure of human TRPV3 determined in MSP2N2 nanodisc | | Descriptor: | (2S)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl 2-(trimethylammonio)ethyl phosphate, Transient receptor potential cation channel subfamily V member 3 | | Authors: | Lu, X, Yao, J. | | Deposit date: | 2024-08-31 | | Release date: | 2025-03-26 | | Last modified: | 2025-04-02 | | Method: | ELECTRON MICROSCOPY (3.13 Å) | | Cite: | Plant essential oil targets TRPV3 for skin renewal and structural mechanism of action.
Nat Commun, 16, 2025
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9B97
 | | Crystal structure of the human PAD2 protein bound to small molecule | | Descriptor: | (1P)-N~3'~-[(2S)-3-cyclohexyl-1-(methylamino)-1-oxopropan-2-yl]-N~3~,N~3~-diethyl-4-fluoro-5'-{[4-(4-phenylbutyl)piperazin-1-yl]methyl}[1,1'-biphenyl]-3,3'-dicarboxamide, (4S)-2-METHYL-2,4-PENTANEDIOL, ACETATE ION, ... | | Authors: | Byrnes, L.J, Vajdos, F. | | Deposit date: | 2024-04-01 | | Release date: | 2024-10-09 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Discovery, Characterization, and Structure of a Cell Active PAD2 Inhibitor Acting through a Novel Allosteric Mechanism.
Acs Chem.Biol., 19, 2024
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9B96
 | | Crystal structure of the human PAD2 protein bound to inhibitor | | Descriptor: | 1-({(2P)-1-{(1R)-1-(2-bromophenyl)-3-[5-(methanesulfonamido)-2-methylanilino]-3-oxopropyl}-2-[3-(4-chlorophenoxy)phenyl]-1H-1,3-benzimidazol-6-yl}methyl)-N-methyl-D-prolinamide, ACETATE ION, CALCIUM ION, ... | | Authors: | Byrnes, L.J, Vajdos, F. | | Deposit date: | 2024-04-01 | | Release date: | 2024-10-09 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.64 Å) | | Cite: | Discovery, Characterization, and Structure of a Cell Active PAD2 Inhibitor Acting through a Novel Allosteric Mechanism.
Acs Chem.Biol., 19, 2024
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9B98
 | | Crystal structure of the human PAD2 protein bound to small molecule | | Descriptor: | (5P)-N,N-diethyl-2-fluoro-5-(2-[({1-[2-(methylamino)-2-oxoethyl]cyclohexyl}methyl)amino]-6-{methyl[1-(2-methyl-1-phenyl-1H-1,3-benzimidazole-5-carbonyl)piperidin-4-yl]amino}pyrimidin-4-yl)benzamide, ACETATE ION, CALCIUM ION, ... | | Authors: | Byrnes, L.J, Vajdos, F. | | Deposit date: | 2024-04-01 | | Release date: | 2024-10-09 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.003 Å) | | Cite: | Discovery, Characterization, and Structure of a Cell Active PAD2 Inhibitor Acting through a Novel Allosteric Mechanism.
Acs Chem.Biol., 19, 2024
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6U37
 | | Structure of VX-phosphonylated hAChE in complex with oxime reactivator RS194B | | Descriptor: | (2E)-N-[2-(azepan-1-yl)ethyl]-2-(hydroxyimino)acetamide, Acetylcholinesterase, GLYCEROL, ... | | Authors: | Kovalevsky, A, Gerlits, O, Radic, Z. | | Deposit date: | 2019-08-21 | | Release date: | 2020-02-12 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Rational design, synthesis, and evaluation of uncharged, "smart" bis-oxime antidotes of organophosphate-inhibited human acetylcholinesterase.
J.Biol.Chem., 295, 2020
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6U3P
 | | Binary complex of native hAChE with oxime reactivator LG-703 | | Descriptor: | (2E,2'E)-N,N'-[1,4-diazepane-1,4-diyldi(ethane-2,1-diyl)]bis[2-(hydroxyimino)acetamide], Acetylcholinesterase, DIMETHYL SULFOXIDE | | Authors: | Kovalevsky, A, Gerlits, O, Radic, Z. | | Deposit date: | 2019-08-22 | | Release date: | 2020-02-12 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Rational design, synthesis, and evaluation of uncharged, "smart" bis-oxime antidotes of organophosphate-inhibited human acetylcholinesterase.
J.Biol.Chem., 295, 2020
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6U34
 | | Binary complex of native hAChE with oxime reactivator RS194B | | Descriptor: | (2E)-N-[2-(azepan-1-yl)ethyl]-2-(hydroxyimino)acetamide, Acetylcholinesterase, GLYCEROL, ... | | Authors: | Kovalevsky, A, Gerlits, O, Radic, Z. | | Deposit date: | 2019-08-21 | | Release date: | 2020-02-12 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Rational design, synthesis, and evaluation of uncharged, "smart" bis-oxime antidotes of organophosphate-inhibited human acetylcholinesterase.
J.Biol.Chem., 295, 2020
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6WF5
 | | Crystal structure of human Naa50 in complex with a truncated cofactor derived inhibitor (compound 2) | | Descriptor: | (2R)-2-hydroxy-3,3-dimethyl-N-{3-oxo-3-[(2-sulfanylethyl)amino]propyl}butanamide, ACE-MET-LEU-GLY-PRO-NH2, N-alpha-acetyltransferase 50 | | Authors: | Greasley, S.E, Feng, J, Deng, Y.-L, Stewart, A.E. | | Deposit date: | 2020-04-03 | | Release date: | 2020-07-01 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.04 Å) | | Cite: | Characterization of SpecificN-alpha-Acetyltransferase 50 (Naa50) Inhibitors Identified Using a DNA Encoded Library.
Acs Med.Chem.Lett., 11, 2020
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6WFG
 | | Crystal structure of human Naa50 in complex with an inhibitor (compound 3) identified using DNA encoded library technology | | Descriptor: | (2S)-N-[(2S)-3-[1-(3-tert-butyl-1-methyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-1-(methylamino)-1-oxopropan-2-yl]-6-oxopiperidine-2-carboxamide, COENZYME A, N-alpha-acetyltransferase 50 | | Authors: | Greasley, S.E, Feng, J, Deng, Y.-L, Stewart, A.E. | | Deposit date: | 2020-04-03 | | Release date: | 2020-07-01 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.16 Å) | | Cite: | Characterization of SpecificN-alpha-Acetyltransferase 50 (Naa50) Inhibitors Identified Using a DNA Encoded Library.
Acs Med.Chem.Lett., 11, 2020
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7YVL
 | | Omicron BA.4/5 SARS-CoV-2 S RBD in complex with TH272 Fab | | Descriptor: | Spike glycoprotein, TH272 Fab heavy chain, TH272 Fab light chain | | Authors: | Guo, Y, Zhang, G, Liang, J, Liu, F, Rao, Z. | | Deposit date: | 2022-08-19 | | Release date: | 2023-06-28 | | Last modified: | 2025-06-18 | | Method: | ELECTRON MICROSCOPY (3.3 Å) | | Cite: | Discovery and characterization of potent pan-variant SARS-CoV-2 neutralizing antibodies from individuals with Omicron breakthrough infection.
Nat Commun, 14, 2023
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5BU3
 | | Crystal Structure of Diels-Alderase PyrI4 in complex with its product | | Descriptor: | (4S,4aS,6aS,8R,9R,10aR,13R,14aS,18aR,18bR)-9-ethyl-4,8,19-trihydroxy-10a,12,13,18a-tetramethyl-2,3,4,4a,5,6,6a,7,8,9,10,10a,13,14,18a,18b-hexadecahydro-1H-14a,17-(metheno)benzo[b]naphtho[2,1-h]azacyclododecine-16,18(15H,17H)-dione, GLYCEROL, PyrI4 | | Authors: | Pan, L, Guo, Y, Liu, J. | | Deposit date: | 2015-06-03 | | Release date: | 2016-02-24 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.897 Å) | | Cite: | Enzyme-Dependent [4 + 2] Cycloaddition Depends on Lid-like Interaction of the N-Terminal Sequence with the Catalytic Core in PyrI4
Cell Chem Biol, 23, 2016
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