5DN2
 
 | | Human NRP2 b1 domain in complex with the peptide corresponding to the C-terminus of VEGF-A | | Descriptor: | 1,4-DIETHYLENE DIOXIDE, GLYCEROL, Neuropilin-2, ... | | Authors: | Tsai, Y.C.I, Frankel, P, Fotinou, C, Rana, R, Zachary, I, Djordjevic, S. | | Deposit date: | 2015-09-09 | | Release date: | 2016-07-20 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structural studies of neuropilin-2 reveal a zinc ion binding site remote from the vascular endothelial growth factor binding pocket.
Febs J., 283, 2016
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4GMC
 | | Crystal structure of HCV NS5B polymerase in complex with a thumb inhibitor | | Descriptor: | 3-cyclohexyl-2-(furan-3-yl)-1-[2-(morpholin-4-yl)-2-oxoethyl]-N-(phenylsulfonyl)-1H-indole-6-carboxamide, NS5B polymerase, SULFATE ION | | Authors: | Coulombe, R. | | Deposit date: | 2012-08-15 | | Release date: | 2013-02-20 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Allosteric N-acetamide-indole-6-carboxylic acid thumb pocket 1 inhibitors of hepatitis C virus NS5B polymerase - Acylsulfonamides and acylsulfamides as carboxylic acid replacements
Can.J.Chem., 91, 2013
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5JYO
 | | Allosteric inhibition of Kidney Isoform of Glutaminase | | Descriptor: | 2-(pyridin-2-yl)-N-(5-{4-[6-({[3-(trifluoromethoxy)phenyl]acetyl}amino)pyridazin-3-yl]butyl}-1,3,4-thiadiazol-2-yl)acetamide, Glutaminase kidney isoform, mitochondrial | | Authors: | Sivaraman, J, Jayaraman, S. | | Deposit date: | 2016-05-15 | | Release date: | 2016-08-03 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.098 Å) | | Cite: | Structural basis for exploring the allosteric inhibition of human kidney type glutaminase.
Oncotarget, 7, 2016
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5XDJ
 | | Esculentin-1a(1-21)NH2 | | Descriptor: | Esculentin-1A | | Authors: | Ghosh, A, Bhunia, A. | | Deposit date: | 2017-03-28 | | Release date: | 2017-10-04 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | Membrane perturbing activities and structural properties of the frog-skin derived peptide Esculentin-1a(1-21)NH2 and its Diastereomer Esc(1-21)-1c: Correlation with their antipseudomonal and cytotoxic activity
Biochim. Biophys. Acta, 1859, 2017
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8IC0
 | | Cryo-EM structure of CXCL8 bound C-X-C chemokine receptor 1 in complex with Gi heterotrimer | | Descriptor: | C-X-C chemokine receptor type 1, 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: | Ishimoto, N, Park, J.H, Park, S.Y. | | Deposit date: | 2023-02-10 | | Release date: | 2023-07-19 | | Last modified: | 2024-11-13 | | Method: | ELECTRON MICROSCOPY (3.41 Å) | | Cite: | Structural basis of CXC chemokine receptor 1 ligand binding and activation.
Nat Commun, 14, 2023
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5XXA
 | | beta-1,4-mannanase-SeMet-RmMan134A | | Descriptor: | endo-1,4-beta-mannanase | | Authors: | Jiang, Z.Q, You, X, Yang, D, Huang, P. | | Deposit date: | 2017-07-03 | | Release date: | 2018-07-25 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.76 Å) | | Cite: | Structure of endo-1,4-beta-mannanase at 1.76 Angstroms resolution.
To Be Published
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2ACL
 | | Liver X-Receptor alpha Ligand Binding Domain with SB313987 | | Descriptor: | 1-BENZYL-3-(4-METHOXYPHENYLAMINO)-4-PHENYLPYRROLE-2,5-DIONE, Oxysterols receptor LXR-alpha, RETINOIC ACID, ... | | Authors: | Jaye, M.C, Krawiec, J.A, Campobasso, N, Smallwood, A, Qiu, C, Lu, Q, Kerrigan, J.J. | | Deposit date: | 2005-07-19 | | Release date: | 2005-09-20 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Discovery of substituted maleimides as liver x receptor agonists and determination of a ligand-bound crystal structure.
J.Med.Chem., 48, 2005
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6TPZ
 | | N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH 5-(1-(1,3-dimethoxypropan-2-yl)-5-morpholino-1H-benzo[d]imidazol-2-yl)-1,3-dimethylpyridin-2(1H)-one | | Descriptor: | 1,2-ETHANEDIOL, 5-[1-(1,3-dimethoxypropan-2-yl)-5-morpholin-4-yl-benzimidazol-2-yl]-1,3-dimethyl-pyridin-2-one, Bromodomain-containing protein 4 | | Authors: | Chung, C. | | Deposit date: | 2019-12-15 | | Release date: | 2020-01-15 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.299 Å) | | Cite: | Discovery of a Bromodomain and Extraterminal Inhibitor with a Low Predicted Human Dose through Synergistic Use of Encoded Library Technology and Fragment Screening.
J.Med.Chem., 63, 2020
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6TQ1
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5DQ4
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6JVM
 | | Crystal structure of human MTH1 in complex with compound MI1016 | | Descriptor: | 7,8-dihydro-8-oxoguanine triphosphatase, N4-cyclopropyl-5-ethyl-6-piperidin-1-yl-pyrimidine-2,4-diamine | | Authors: | Peng, C, Li, Y.H, Cheng, Y.S. | | Deposit date: | 2019-04-17 | | Release date: | 2020-10-28 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.098 Å) | | Cite: | Inhibitor development of MTH1 via high-throughput screening with fragment based library and MTH1 substrate binding cavity.
Bioorg.Chem., 110, 2021
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8UEP
 | | In-situ complex I, Active-Q10 (State-alpha) | | Descriptor: | 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1,2-Distearoyl-sn-glycerophosphoethanolamine, CARDIOLIPIN, ... | | Authors: | Zheng, W, Zhu, J, Zhang, K. | | Deposit date: | 2023-10-02 | | Release date: | 2024-06-19 | | Last modified: | 2024-07-17 | | Method: | ELECTRON MICROSCOPY (3.4 Å) | | Cite: | High-resolution in situ structures of mammalian respiratory supercomplexes.
Nature, 631, 2024
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4JK5
 | | Human urokinase-type Plasminogen Activator (uPA) in complex with a bicyclic peptide inhibitor (UK18-D-Ser) | | Descriptor: | 1,3,5-tris(bromomethyl)benzene, CHLORIDE ION, HEXAETHYLENE GLYCOL, ... | | Authors: | Buth, S.A, Leiman, P.G, Chen, S, Heinis, C. | | Deposit date: | 2013-03-09 | | Release date: | 2013-07-17 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Improving binding affinity and stability of Peptide ligands by substituting glycines with d-amino acids.
Chembiochem, 14, 2013
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5DR0
 | | Endothiapepsin in complex with fragment 203 | | Descriptor: | 1,2-ETHANEDIOL, 5-(methylsulfanyl)-4-(propan-2-ylsulfonyl)-1H-pyrazol-3-amine, ACETATE ION, ... | | Authors: | Schiebel, J, Heine, A, Klebe, G. | | Deposit date: | 2015-09-15 | | Release date: | 2016-09-28 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Crystallographic Fragment Screening of an Entire Library
To Be Published
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8UEQ
 | | In-situ complex I with Q10 (State-beta) | | Descriptor: | 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1,2-Distearoyl-sn-glycerophosphoethanolamine, CARDIOLIPIN, ... | | Authors: | Zheng, W, Zhu, J, Zhang, K. | | Deposit date: | 2023-10-02 | | Release date: | 2024-06-19 | | Last modified: | 2024-07-17 | | Method: | ELECTRON MICROSCOPY (3.4 Å) | | Cite: | High-resolution in situ structures of mammalian respiratory supercomplexes.
Nature, 631, 2024
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8UEZ
 | | In-situ complex I, Active-Q10 (State-delta) | | Descriptor: | 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1,2-Distearoyl-sn-glycerophosphoethanolamine, CARDIOLIPIN, ... | | Authors: | Zheng, W, Zhu, J, Zhang, K. | | Deposit date: | 2023-10-02 | | Release date: | 2024-06-19 | | Last modified: | 2024-07-17 | | Method: | ELECTRON MICROSCOPY (3.5 Å) | | Cite: | High-resolution in situ structures of mammalian respiratory supercomplexes.
Nature, 631, 2024
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7BUC
 | | Crystal structure of EHMT2 SET domain in complex with compound 13 | | Descriptor: | Histone-lysine N-methyltransferase EHMT2, N2-[4-methoxy-3-(2,3,4,7-tetrahydro-1H-azepin-5-yl)phenyl]-N4,6-dimethyl-pyrimidine-2,4-diamine, S-ADENOSYLMETHIONINE, ... | | Authors: | Suzuki, M, Mizuno, M, Katayama, K. | | Deposit date: | 2020-04-06 | | Release date: | 2020-11-11 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Discovery of novel histone lysine methyltransferase G9a/GLP (EHMT2/1) inhibitors: Design, synthesis, and structure-activity relationships of 2,4-diamino-6-methylpyrimidines.
Bioorg.Med.Chem.Lett., 30, 2020
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6K1S
 | | Discovery of Potent and Selective Covalent Protein Arginine Methyltransferase (PRMT5) Inhibitors | | Descriptor: | 1,2-ETHANEDIOL, 2-[[7-[(2~{R},3~{R},4~{S},5~{R})-5-[(~{R})-(4-chlorophenyl)-oxidanyl-methyl]-3,4-bis(oxidanyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethanal, DIMETHYL SULFOXIDE, ... | | Authors: | Tong, S, Lin, H. | | Deposit date: | 2019-05-12 | | Release date: | 2019-06-19 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Discovery of Potent and Selective Covalent Protein Arginine Methyltransferase 5 (PRMT5) Inhibitors.
Acs Med.Chem.Lett., 10, 2019
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8UD1
 | | High resolution in-situ structure of complex I in respiratory supercomplex (composite) | | Descriptor: | 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1,2-Distearoyl-sn-glycerophosphoethanolamine, CARDIOLIPIN, ... | | Authors: | Zheng, W, Zhu, J, Zhang, K. | | Deposit date: | 2023-09-27 | | Release date: | 2024-06-19 | | Last modified: | 2024-10-02 | | Method: | ELECTRON MICROSCOPY (2.1 Å) | | Cite: | High-resolution in situ structures of mammalian respiratory supercomplexes.
Nature, 631, 2024
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5DNI
 | | Crystal structure of Methanocaldococcus jannaschii Fumarate hydratase beta subunit | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Jayaraman, V, Kunala, J, Balaram, H. | | Deposit date: | 2015-09-10 | | Release date: | 2016-09-14 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Revisiting the Burden Borne by Fumarase: Enzymatic Hydration of an Olefin.
Biochemistry, 62, 2023
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9GPE
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8UEO
 | | In-situ complex I (Active-Apo) | | Descriptor: | 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1,2-Distearoyl-sn-glycerophosphoethanolamine, CARDIOLIPIN, ... | | Authors: | Zheng, W, Zhu, J, Zhang, K. | | Deposit date: | 2023-10-02 | | Release date: | 2024-06-19 | | Last modified: | 2024-10-16 | | Method: | ELECTRON MICROSCOPY (3.8 Å) | | Cite: | High-resolution in situ structures of mammalian respiratory supercomplexes.
Nature, 631, 2024
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6KEB
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8IQG
 | | Cryo-EM structure of the monomeric human CAF1-H3-H4 complex | | Descriptor: | Chromatin assembly factor 1 subunit A, Chromatin assembly factor 1 subunit B, Histone H3.1, ... | | Authors: | Liu, C.P, Yu, Z.Y, Xu, R.M. | | Deposit date: | 2023-03-16 | | Release date: | 2023-08-16 | | Last modified: | 2023-09-06 | | Method: | ELECTRON MICROSCOPY (3.5 Å) | | Cite: | Structural insights into histone binding and nucleosome assembly by chromatin assembly factor-1.
Science, 381, 2023
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8IQF
 | | Cryo-EM structure of the dimeric human CAF1-H3-H4 complex | | Descriptor: | Chromatin assembly factor 1 subunit A, Chromatin assembly factor 1 subunit B, Histone H3.1, ... | | Authors: | Liu, C.P, Yu, Z.Y, Xu, R.M. | | Deposit date: | 2023-03-16 | | Release date: | 2023-08-16 | | Last modified: | 2023-09-06 | | Method: | ELECTRON MICROSCOPY (4.6 Å) | | Cite: | Structural insights into histone binding and nucleosome assembly by chromatin assembly factor-1.
Science, 381, 2023
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