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5NTW
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Structural states of RORgt: X-ray elucidation of molecular mechanisms and binding interactions for natural and synthetic compounds
分子名称: (S)-N-((5-(ethylsulfonyl)pyridin-2-yl)methyl)-7-isopropyl-6-(((1r,4S)-4-(trifluoromethyl)cyclohexyl)methyl)-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carboxamide, Nuclear receptor ROR-gamma, Nuclear receptor-interacting protein 1
著者Kallen, J.
登録日2017-04-28
公開日2017-06-21
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.64 Å)
主引用文献Structural States of ROR gamma t: X-ray Elucidation of Molecular Mechanisms and Binding Interactions for Natural and Synthetic Compounds.
ChemMedChem, 12, 2017
8OUY
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BU of 8ouy by Molmil
Human RAD51B-RAD51C-RAD51D-XRCC2 (BCDX2) complex, 3.4 A resolution
分子名称: ADENOSINE-5'-DIPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, DNA repair protein RAD51 homolog 2, ...
著者Greenhough, L.A, Liang, C.C, West, S.C.
登録日2023-04-25
公開日2023-06-21
最終更新日2024-07-24
実験手法ELECTRON MICROSCOPY (3.4 Å)
主引用文献Structure and function of the RAD51B-RAD51C-RAD51D-XRCC2 tumour suppressor.
Nature, 619, 2023
8OUZ
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Human RAD51B-RAD51C-RAD51D-XRCC2 (BCDX2) complex, 2.2 A resolution
分子名称: ADENOSINE-5'-DIPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, DNA repair protein RAD51 homolog 2, ...
著者Greenhough, L.A, Liang, C.C, West, S.C.
登録日2023-04-25
公開日2023-06-21
最終更新日2024-07-24
実験手法ELECTRON MICROSCOPY (2.2 Å)
主引用文献Structure and function of the RAD51B-RAD51C-RAD51D-XRCC2 tumour suppressor.
Nature, 619, 2023
5NU1
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BU of 5nu1 by Molmil
Structural states of RORgt: X-ray elucidation of molecular mechanisms and binding interactions for natural and synthetic compounds
分子名称: Nuclear receptor ROR-gamma, Nuclear receptor-interacting protein 1, ~{N}-[4-(3-chlorophenyl)-5-(2-chlorophenyl)carbonyl-1,3-thiazol-2-yl]-2-(4-ethylsulfonylphenyl)ethanamide
著者Kallen, J.
登録日2017-04-28
公開日2017-06-21
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Structural States of ROR gamma t: X-ray Elucidation of Molecular Mechanisms and Binding Interactions for Natural and Synthetic Compounds.
ChemMedChem, 12, 2017
1KQZ
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BU of 1kqz by Molmil
Hevamine Mutant D125A/E127A/Y183F in Complex with Tetra-NAG
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Hevamine A
著者Rozeboom, H.J, Dijkstra, B.W.
登録日2002-01-08
公開日2002-01-23
最終更新日2023-08-16
実験手法X-RAY DIFFRACTION (1.92 Å)
主引用文献Expression and Characterization of Active Site Mutants of Hevamine, a Chitinase from the Rubber Tree Hevea brasiliensis.
Eur.J.Biochem., 269, 2002
8ROX
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BU of 8rox by Molmil
Structure of the human DDB1-DDA1-DCAF15 E3 ubiquitin ligase bound to compound furan 12
分子名称: 5-[[3,4-bis(chloranyl)-1~{H}-indol-7-yl]sulfamoyl]-~{N},~{N},3-trimethyl-furan-2-carboxamide;ethane, DDB1- and CUL4-associated factor 15, DET1- and DDB1-associated protein 1, ...
著者Shilliday, F, Lucas, S.C.C, Richter, M, Michaelides, I.N, Fusani, L.
登録日2024-01-12
公開日2024-04-03
最終更新日2024-05-22
実験手法ELECTRON MICROSCOPY (3.3 Å)
主引用文献Optimization of Potent Ligands for the E3 Ligase DCAF15 and Evaluation of Their Use in Heterobifunctional Degraders.
J.Med.Chem., 67, 2024
6FFA
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FMDV Leader protease bound to substrate ISG15
分子名称: GLYCEROL, Lbpro, SULFATE ION, ...
著者Swatek, K.N, Pruneda, J.N, Komander, D.
登録日2018-01-05
公開日2018-02-21
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Irreversible inactivation of ISG15 by a viral leader protease enables alternative infection detection strategies.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
7S7Q
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BU of 7s7q by Molmil
Heterodimeric complex of Pf12 and Pf41 of Plasmodium falciparum
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, CADMIUM ION, Merozoite surface protein P12, ...
著者Dietrich, M.H, Tham, W.H.
登録日2021-09-17
公開日2022-03-02
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.85 Å)
主引用文献Structure of the Pf12 and Pf41 heterodimeric complex of Plasmodium falciparum 6-cysteine proteins.
FEMS Microbes, 3, 2022
7S7R
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BU of 7s7r by Molmil
Plasmodium falciparum protein Pf12 bound to nanobody G7
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, Merozoite surface protein P12, Nanobody G7, ...
著者Dietrich, M.H, Tham, W.H.
登録日2021-09-17
公開日2022-03-02
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.77 Å)
主引用文献Structure of the Pf12 and Pf41 heterodimeric complex of Plasmodium falciparum 6-cysteine proteins.
FEMS Microbes, 3, 2022
6VRU
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BU of 6vru by Molmil
PIM-inhibitor complex 1
分子名称: 3,4-dichloro-2-cyclopropyl-1-[(piperidin-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridine-6-carboxamide, ACETATE ION, IMIDAZOLE, ...
著者Barberis, C.E, Batchelor, J.D, Mechin, I, Liu, J.
登録日2020-02-10
公開日2020-11-04
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.07 Å)
主引用文献Discovery of SARxxxx92, a pan-PIM kinase inhibitor, efficacious in a KG1 tumor model.
Bioorg.Med.Chem.Lett., 30, 2020
7UOW
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BU of 7uow by Molmil
SARS-Cov2 S protein structure in complex with neutralizing monoclonal antibody 034_32
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Monoclonal antibody 034_32 heavy chain, ...
著者Patel, A, Ortlund, E.
登録日2022-04-14
公開日2023-04-19
最終更新日2023-09-13
実験手法ELECTRON MICROSCOPY (4.4 Å)
主引用文献Molecular basis of SARS-CoV-2 Omicron variant evasion from shared neutralizing antibody response.
Structure, 31, 2023
6FZU
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BU of 6fzu by Molmil
RORGT (264-518;C455S) IN COMPLEX WITH THE FRAGMENT ("CPD-1") AND RIP140 PEPTIDE AT 1.80A
分子名称: Nuclear receptor ROR-gamma, Nuclear receptor-interacting protein 1, ~{N}-(3-chloranyl-4-ethoxy-phenyl)ethanamide
著者Kallen, J.
登録日2018-03-15
公開日2018-07-18
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Optimizing a Weakly Binding Fragment into a Potent ROR gamma t Inverse Agonist with Efficacy in an in Vivo Inflammation Model.
J. Med. Chem., 61, 2018
6WAQ
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BU of 6waq by Molmil
Crystal structure of the SARS-CoV-1 RBD bound by the cross-reactive single-domain antibody SARS VHH-72
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein, nanobody SARS VHH-72
著者Wrapp, D, McLellan, J.S.
登録日2020-03-25
公開日2020-04-01
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Structural Basis for Potent Neutralization of Betacoronaviruses by Single-Domain Camelid Antibodies.
Cell, 181, 2020
8ROY
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BU of 8roy by Molmil
Structure of the human DDB1-DDA1-DCAF15 E3 ubiquitin ligase bound to compound furan 24
分子名称: 1-[5-[[3,4-bis(chloranyl)-1~{H}-indol-7-yl]sulfamoyl]-3-methyl-furan-2-yl]carbonyl-~{N}-methyl-piperidine-4-carboxamide, DDB1- and CUL4-associated factor 15, DET1- and DDB1-associated protein 1, ...
著者Shilliday, F, Lucas, S.C.C, Richter, M, Michaelides, I.N, Fusani, L.
登録日2024-01-12
公開日2024-04-03
最終更新日2024-04-24
実験手法ELECTRON MICROSCOPY (3.1 Å)
主引用文献Optimization of Potent Ligands for the E3 Ligase DCAF15 and Evaluation of Their Use in Heterobifunctional Degraders.
J.Med.Chem., 67, 2024
7U0H
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BU of 7u0h by Molmil
State NE1 nucleolar 60S ribosome biogenesis intermediate - Overall model
分子名称: 25S rRNA, 27S pre-rRNA (guanosine(2922)-2'-O)-methyltransferase, 5.8S rRNA, ...
著者Cruz, V.E, Sekulski, K, Peddada, N, Erzberger, J.P.
登録日2022-02-18
公開日2022-12-14
最終更新日2024-06-12
実験手法ELECTRON MICROSCOPY (2.76 Å)
主引用文献Sequence-specific remodeling of a topologically complex RNP substrate by Spb4.
Nat.Struct.Mol.Biol., 29, 2022
6WAR
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BU of 6war by Molmil
Crystal structure of the MERS-CoV RBD bound by the neutralizing single-domain antibody MERS VHH-55
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, Spike protein, nanobody MERS VHH-55
著者Wrapp, D, Torres, G.M, McLellan, J.S.
登録日2020-03-25
公開日2020-04-08
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (3.4 Å)
主引用文献Structural Basis for Potent Neutralization of Betacoronaviruses by Single-Domain Camelid Antibodies.
Cell, 181, 2020
8UVL
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BU of 8uvl by Molmil
Crystal structure of selective IRE1a inhibitor 29 at the enzyme active site
分子名称: 1,2-ETHANEDIOL, 1-phenyl-N-(2,3,6-trifluoro-4-{[(3M)-3-(2-{[(3R,5R)-5-fluoropiperidin-3-yl]amino}pyrimidin-4-yl)pyridin-2-yl]oxy}phenyl)methanesulfonamide, Serine/threonine-protein kinase/endoribonuclease IRE1
著者Kiefer, J.R, Wallweber, H.A, Braun, M.-G, Wei, W, Jiang, F, Wang, W, Rudolph, J, Ashkenazi, A.
登録日2023-11-03
公開日2024-05-29
最終更新日2024-06-26
実験手法X-RAY DIFFRACTION (2.43 Å)
主引用文献Discovery of Potent, Selective, and Orally Available IRE1 alpha Inhibitors Demonstrating Comparable PD Modulation to IRE1 Knockdown in a Multiple Myeloma Model.
J.Med.Chem., 67, 2024
1KQY
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BU of 1kqy by Molmil
Hevamine Mutant D125A/E127A/Y183F in Complex with Penta-NAG
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, Hevamine A, ...
著者Rozeboom, H.J, Dijkstra, B.W.
登録日2002-01-08
公開日2002-01-23
最終更新日2023-08-16
実験手法X-RAY DIFFRACTION (1.92 Å)
主引用文献Expression and characterization of active site mutants of hevamine, a chitinase from the rubber tree Hevea brasiliensis.
Eur.J.Biochem., 269, 2002
8VY6
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Murine light chain dimer
分子名称: 6A8 light chain, SULFATE ION
著者Kapingidza, A.B, Dolamore, C, Hyduke, N.P, Easly, W, Chivv, C, Pomes, A, Chruszcz, M.
登録日2024-02-07
公開日2024-07-03
最終更新日2024-07-10
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Structural, Biophysical, and Computational Studies of a Murine Light Chain Dimer.
Molecules, 29, 2024
5Q0G
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FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(3R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-3-ethyl-2-oxo-1,2,3,4,5,6,7,9-octahydro-11,8-(azeno)-1,9-benzodiazacyclotridecin-14-yl]carbamate
分子名称: 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ...
著者Sheriff, S.
登録日2017-05-01
公開日2017-07-12
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Macrocyclic inhibitors of Factor XIa: Discovery of alkyl-substituted macrocyclic amide linkers with improved potency.
Bioorg. Med. Chem. Lett., 27, 2017
7WVL
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BU of 7wvl by Molmil
Structure of P4A2 Fab in complex with Spike-RBD from SARS-CoV-2
分子名称: P4A2 Fab Light Chain, P4A2 Fab heavy chain, Spike protein S1
著者Narayanan, N, Nair, D.T.
登録日2022-02-10
公開日2022-12-07
最終更新日2022-12-21
実験手法X-RAY DIFFRACTION (3 Å)
主引用文献A broadly neutralizing monoclonal antibody overcomes the mutational landscape of emerging SARS-CoV-2 variants of concern.
Plos Pathog., 18, 2022
6G07
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BU of 6g07 by Molmil
RORGT (264-518;C455S) IN COMPLEX WITH INVERSE AGONIST "CPD-9" AND RIP140 PEPTIDE AT 1.66A
分子名称: Nuclear receptor ROR-gamma, Nuclear receptor-interacting protein 1, ~{N}-[5-chloranyl-6-[(1~{S})-1-phenylethoxy]pyridin-3-yl]-2-(4-ethylsulfonylphenyl)ethanamide
著者Kallen, J.
登録日2018-03-16
公開日2018-07-18
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.66 Å)
主引用文献Optimizing a Weakly Binding Fragment into a Potent ROR gamma t Inverse Agonist with Efficacy in an in Vivo Inflammation Model.
J. Med. Chem., 61, 2018
7S2Y
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SAMHD1 HD domain bound to CNDAC
分子名称: 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE, 4-amino-1-{2-cyano-2-deoxy-5-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-arabinofuranosyl}pyrimidin-2(1H)-one, Deoxynucleoside triphosphate triphosphohydrolase SAMHD1, ...
著者Digianantonio, K.M, Xiong, Y.
登録日2021-09-04
公開日2021-10-27
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Differences between intrinsic and acquired nucleoside analogue resistance in acute myeloid leukaemia cells.
J Exp Clin Cancer Res, 40, 2021
6VL3
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BU of 6vl3 by Molmil
The crystal structure of the 2009 H1N1 PA endonuclease mutant I38T in complex with SJ000986436
分子名称: 5-hydroxy-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-oxo-2-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-4-carboxamide, Hexa Vinylpyrrolidone K15, MANGANESE (II) ION, ...
著者Cuypers, M.G, Slavish, P.J, Jayaraman, S, Rankovic, Z, White, S.W.
登録日2020-01-22
公開日2021-02-10
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (2.68 Å)
主引用文献Chemical scaffold recycling: Structure-guided conversion of an HIV integrase inhibitor into a potent influenza virus RNA-dependent RNA polymerase inhibitor designed to minimize resistance potential.
Eur.J.Med.Chem., 247, 2023
4ABN
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Crystal structure of full length mouse Strap (TTC5)
分子名称: 1,2-ETHANEDIOL, TETRATRICOPEPTIDE REPEAT PROTEIN 5
著者Pike, A.C.W, Bullock, A.N, Kleinekofort, W, Zimmermann, T, Burgess-Brown, N, Sharpe, T.D, Thangaratnarajah, C, Keates, T, Ugochukwu, E, Bunkoczi, G, Uppenberg, J, von Delft, F, Arrowsmith, C.H, Weigelt, J, Edwards, A, Bountra, C, La Thangue, N.B, Knapp, S.
登録日2011-12-09
公開日2012-01-25
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2.05 Å)
主引用文献The P53 Cofactor Strap Exhibits an Unexpected Tpr Motif and Oligonucleotide-Binding (Ob)-Fold Structure.
Proc.Natl.Acad.Sci.USA, 109, 2012

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