7CJA
| Crystal structure of TTK kinase domain in complex with compound 28 | Descriptor: | 4-(cyclopentylmethylamino)-2-[[2-methoxy-4-(2-oxidanylidenepyrrolidin-1-yl)phenyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile, Dual specificity protein kinase TTK | Authors: | Kim, H.L, Cho, H.Y, Park, Y.W, Lee, Y.H, Son, J.B, Ko, E.H, Choi, H.G, Kim, N.D. | Deposit date: | 2020-07-09 | Release date: | 2021-05-12 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.49 Å) | Cite: | X-ray Crystal Structure-Guided Design and Optimization of 7 H -Pyrrolo[2,3- d ]pyrimidine-5-carbonitrile Scaffold as a Potent and Orally Active Monopolar Spindle 1 Inhibitor. J.Med.Chem., 64, 2021
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7CIL
| Crystal structure of TTK kinase domain in complex with compound 7 | Descriptor: | 4-(cyclohexylamino)-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile, Dual specificity protein kinase TTK | Authors: | Kim, H.L, Cho, H.Y, Park, Y.W, Lee, Y.H, Son, J.B, Ko, E.H, Choi, H.G, Kim, N.D. | Deposit date: | 2020-07-07 | Release date: | 2021-05-12 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | X-ray Crystal Structure-Guided Design and Optimization of 7 H -Pyrrolo[2,3- d ]pyrimidine-5-carbonitrile Scaffold as a Potent and Orally Active Monopolar Spindle 1 Inhibitor. J.Med.Chem., 64, 2021
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3LNT
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6RMH
| The Rigid-body refined model of the normal Huntingtin. | Descriptor: | Huntingtin | Authors: | Jung, T, Tamo, G, Dal Perraro, M, Hebert, H, Song, J. | Deposit date: | 2019-05-06 | Release date: | 2020-06-03 | Last modified: | 2020-12-16 | Method: | ELECTRON MICROSCOPY (9.6 Å) | Cite: | The Polyglutamine Expansion at the N-Terminal of Huntingtin Protein Modulates the Dynamic Configuration and Phosphorylation of the C-Terminal HEAT Domain. Structure, 28, 2020
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2KX2
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8JZM
| The inhibitor of Toll-like receptor signaling o-vanillin binds covalently to MAL/TIRAP Lys-210 | Descriptor: | Toll/interleukin-1 receptor domain-containing adapter protein | Authors: | Rahaman, M.H, Jia, X, Maxwell, M.J, Mobli, M, Kobe, B. | Deposit date: | 2023-07-05 | Release date: | 2024-05-01 | Method: | SOLUTION NMR | Cite: | o-Vanillin binds covalently to MAL/TIRAP Lys-210 but independently inhibits TLR2. J Enzyme Inhib Med Chem, 39, 2024
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8JPS
| Structure of Duffy Antigen Receptor for Chemokines (DARC)/ACKR1 in complex with the chemokine, CCL7 (Composite map) | Descriptor: | Atypical chemokine receptor 1, C-C motif chemokine 7 | Authors: | Banerjee, R, Khanppnavar, B, Maharana, J, Saha, S, Korkhov, V.M, Shukla, A.K. | Deposit date: | 2023-06-12 | Release date: | 2024-07-31 | Last modified: | 2024-08-14 | Method: | ELECTRON MICROSCOPY (3.65 Å) | Cite: | Molecular mechanism of distinct chemokine engagement and functional divergence of the human Duffy antigen receptor. Cell, 2024
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6T7P
| human plasmakallikrein protease domain in complex with active site directed inhibitor | Descriptor: | (2~{S},4~{R})-1-[[(3~{S})-3-azanyl-2,3-dihydro-1-benzofuran-6-yl]carbonyl]-~{N}-(3-chlorophenyl)-4-phenyl-pyrrolidine-2-carboxamide, DIMETHYL SULFOXIDE, GLUTATHIONE, ... | Authors: | Renatus, M. | Deposit date: | 2019-10-22 | Release date: | 2020-07-08 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.416 Å) | Cite: | Structure-Based Design and Preclinical Characterization of Selective and Orally Bioavailable Factor XIa Inhibitors: Demonstrating the Power of an Integrated S1 Protease Family Approach. J.Med.Chem., 63, 2020
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6TS5
| Coagulation factor XI protease domain in complex with active site inhibitor | Descriptor: | 2-[2-[3-[(3~{S})-3-azanyl-2,3-dihydro-1-benzofuran-5-yl]-5-propan-2-yl-phenyl]ethoxy]-3-methoxy-benzoic acid, Coagulation factor XI, DIMETHYL SULFOXIDE, ... | Authors: | Renatus, M, Schiering, N. | Deposit date: | 2019-12-20 | Release date: | 2020-07-08 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.29 Å) | Cite: | Structure-Based Design and Preclinical Characterization of Selective and Orally Bioavailable Factor XIa Inhibitors: Demonstrating the Power of an Integrated S1 Protease Family Approach. J.Med.Chem., 63, 2020
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6TS6
| Coagulation factor XI protease domain in complex with active site inhibitor | Descriptor: | 2-[2-[[3-[(3~{S})-3-azanyl-2,3-dihydro-1-benzofuran-5-yl]-5-(2-cyanopropan-2-yl)phenyl]methoxy]phenyl]ethanoic acid, Coagulation factor XI, DIMETHYL SULFOXIDE, ... | Authors: | Renatus, M, Schiering, N. | Deposit date: | 2019-12-20 | Release date: | 2020-07-08 | Last modified: | 2020-08-26 | Method: | X-RAY DIFFRACTION (1.33 Å) | Cite: | Structure-Based Design and Preclinical Characterization of Selective and Orally Bioavailable Factor XIa Inhibitors: Demonstrating the Power of an Integrated S1 Protease Family Approach. J.Med.Chem., 63, 2020
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6TS4
| Coagulation factor XI protease domain in complex with active site inhibitor | Descriptor: | 2-[2-[[3-[3-(aminomethyl)phenyl]phenyl]carbonylamino]phenyl]ethanoic acid, Coagulation factor XI, DIMETHYL SULFOXIDE, ... | Authors: | Renatus, M, Schiering, N. | Deposit date: | 2019-12-19 | Release date: | 2020-07-08 | Last modified: | 2020-08-26 | Method: | X-RAY DIFFRACTION (1.17 Å) | Cite: | Structure-Based Design and Preclinical Characterization of Selective and Orally Bioavailable Factor XIa Inhibitors: Demonstrating the Power of an Integrated S1 Protease Family Approach. J.Med.Chem., 63, 2020
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6TS7
| Coagulation factor XI protease domain in complex with active site inhibitor | Descriptor: | 2-[2-[[3-(1,2,3,4-tetrahydroisoquinolin-7-yl)phenyl]methoxy]phenyl]ethanoic acid, Coagulation factor XI | Authors: | Renatus, M, Schiering, N. | Deposit date: | 2019-12-20 | Release date: | 2020-07-08 | Last modified: | 2020-08-26 | Method: | X-RAY DIFFRACTION (2.63 Å) | Cite: | Structure-Based Design and Preclinical Characterization of Selective and Orally Bioavailable Factor XIa Inhibitors: Demonstrating the Power of an Integrated S1 Protease Family Approach. J.Med.Chem., 63, 2020
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6L39
| Cytochrome P450 107G1 (RapN) | Descriptor: | Cytochrome P450, DI(HYDROXYETHYL)ETHER, PHOSPHATE ION, ... | Authors: | Kim, V.C, Kim, D.H, Lim, Y.R, Lee, I.H, Lee, J.H, Kang, L.W. | Deposit date: | 2019-10-10 | Release date: | 2020-09-16 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.97 Å) | Cite: | Structural insights into CYP107G1 from rapamycin-producing Streptomyces rapamycinicus. Arch.Biochem.Biophys., 692, 2020
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6KBN
| Crystal structure of Vac8 (del 19-33) bound to Atg13 | Descriptor: | Autophagy-related protein 13, Vacuolar protein 8 | Authors: | Park, J, Lee, C. | Deposit date: | 2019-06-25 | Release date: | 2019-11-27 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Quaternary structures of Vac8 differentially regulate the Cvt and PMN pathways. Autophagy, 16, 2020
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6L3A
| Cytochrome P450 107G1 (RapN) with everolimus | Descriptor: | Cytochrome P450, Everolimus, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Km, V.C, Kim, D.H, Lim, Y.R, Lee, I.H, Lee, J.H, Kang, L.W. | Deposit date: | 2019-10-10 | Release date: | 2020-09-16 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Structural insights into CYP107G1 from rapamycin-producing Streptomyces rapamycinicus. Arch.Biochem.Biophys., 692, 2020
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6LBX
| Crystal structure of HER2 Domain IV and Rb-H2 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Receptor tyrosine-protein kinase erbB-2, Repebody (Rb-H2) | Authors: | Cho, H.S, Cha, J.S. | Deposit date: | 2019-11-15 | Release date: | 2020-11-18 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.03 Å) | Cite: | Computationally-guided design and affinity improvement of a protein binder targeting a specific site on HER2 Comput Struct Biotechnol J, 19, 2021
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6LHS
| High resolution structure of FANCA C-terminal domain (CTD) | Descriptor: | Fanconi anemia complementation group A | Authors: | Jeong, E, Lee, S, Shin, J, Kim, Y, Scharer, O, Kim, Y, Kim, H, Cho, Y. | Deposit date: | 2019-12-10 | Release date: | 2020-03-25 | Last modified: | 2024-03-27 | Method: | ELECTRON MICROSCOPY (3.35 Å) | Cite: | Structural basis of the fanconi anemia-associated mutations within the FANCA and FANCG complex. Nucleic Acids Res., 48, 2020
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5K1C
| Crystal structure of the UAF1/WDR20/USP12 complex | Descriptor: | PHOSPHATE ION, TRIS(HYDROXYETHYL)AMINOMETHANE, Ubiquitin carboxyl-terminal hydrolase 12, ... | Authors: | Li, H, D'Andrea, A.D, Zheng, N. | Deposit date: | 2016-05-18 | Release date: | 2016-07-20 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Allosteric Activation of Ubiquitin-Specific Proteases by beta-Propeller Proteins UAF1 and WDR20. Mol.Cell, 63, 2016
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5K1B
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6TL8
| Structural basis of SALM3 dimerization and adhesion complex formation with the presynaptic receptor protein tyrosine phosphatases | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Myeloid cell surface antigen CD33,Leucine-rich repeat and fibronectin type-III domain-containing protein 4 | Authors: | Karki, S, Shkumatov, A.V, Bae, S, Ko, J, Kajander, T. | Deposit date: | 2019-12-02 | Release date: | 2020-07-22 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structural basis of SALM3 dimerization and synaptic adhesion complex formation with PTP sigma. Sci Rep, 10, 2020
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7CM0
| Crystal structure of a glutaminyl cyclase in complex with NHV-1009 | Descriptor: | 1-(cyclopentylmethyl)-1-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea, Glutaminyl-peptide cyclotransferase, ZINC ION | Authors: | Lee, J.W, Song, J.Y, Jang, T.H, Ha, J.H. | Deposit date: | 2020-07-23 | Release date: | 2021-12-22 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Discovery of highly potent human glutaminyl cyclase (QC) inhibitors as anti-Alzheimer's agents by the combination of pharmacophore-based and structure-based design. Eur.J.Med.Chem., 226, 2021
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5G2C
| The crystal structure of light-driven chloride pump ClR (T102D) mutant at pH 4.5. | Descriptor: | CHLORIDE ION, CHLORIDE PUMPING RHODOPSIN, DI(HYDROXYETHYL)ETHER, ... | Authors: | Kim, K.L, Kwon, S.K, Jun, S.H, Cha, J.S, Kim, H.Y, Kim, J.H, Cho, H.S. | Deposit date: | 2016-04-07 | Release date: | 2016-10-19 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.31 Å) | Cite: | Crystal Structure and Functional Characterization of a Light-Driven Chloride Pump Having an Ntq Motif. Nat.Commun., 7, 2016
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5G2A
| The crystal structure of light-driven chloride pump ClR at pH 6.0 with Bromide ion. | Descriptor: | BROMIDE ION, CHLORIDE PUMPING RHODOPSIN, RETINAL | Authors: | Kim, K.L, Kwon, S.K, Jun, S.H, Cha, J.S, Kim, H.Y, Kim, J.H, Cho, H.S. | Deposit date: | 2016-04-07 | Release date: | 2016-10-19 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.17 Å) | Cite: | Crystal Structure and Functional Characterization of a Light-Driven Chloride Pump Having an Ntq Motif. Nat.Commun., 7, 2016
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5Z9H
| Crystal structure of KAI2_ply2(A219V) | Descriptor: | Probable esterase KAI2 | Authors: | Kim, K.L, Cha, J.S, Soh, M.S, Cho, H.S. | Deposit date: | 2018-02-03 | Release date: | 2018-08-22 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.49 Å) | Cite: | A missense allele of KARRIKIN-INSENSITIVE2 impairs ligand-binding and downstream signaling in Arabidopsis thaliana. J. Exp. Bot., 69, 2018
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6IWD
| The PTP domain of human PTPN14 in a complex with the CR3 domain of HPV18 E7 | Descriptor: | CHLORIDE ION, HPV18 E7, PHOSPHATE ION, ... | Authors: | Yun, H.-Y, Kim, S.J, Ku, B. | Deposit date: | 2018-12-05 | Release date: | 2019-07-31 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structural basis for recognition of the tumor suppressor protein PTPN14 by the oncoprotein E7 of human papillomavirus. Plos Biol., 17, 2019
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