7B10
 
 | | Crystal structure of MLLT1 YEATS domain T1 mutant in complex with benzimidazole-amide based compound 1 | | Descriptor: | 1,2-ETHANEDIOL, 3-iodanyl-4-methyl-~{N}-[2-(piperidin-1-ylmethyl)-3~{H}-benzimidazol-5-yl]benzamide, IODIDE ION, ... | | Authors: | Chaikuad, A, Ni, X, Brennan, P.E, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-11-23 | | Release date: | 2021-02-17 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | Structure and Inhibitor Binding Characterization of Oncogenic MLLT1 Mutants.
Acs Chem.Biol., 16, 2021
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7B9O
 | | Crystal structure of Retinoic Acid Receptor alpha (RXRA) in complexed with S169 inhibitor | | Descriptor: | 3-(5-(3,5-bis(trifluoromethyl)phenyl)-4-phenyloxazol-2-yl)propanoic acid, Nuclear receptor coactivator 2, Retinoic acid receptor RXR-alpha | | Authors: | Ni, X, Chaikuad, A, Schierle, S, Merk, D, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-12-14 | | Release date: | 2021-02-10 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Oxaprozin Analogues as Selective RXR Agonists with Superior Properties and Pharmacokinetics.
J.Med.Chem., 64, 2021
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8CE9
 | | Crystal structure of human Cd11b I domain in C121 space group | | Descriptor: | 1,2-ETHANEDIOL, Integrin alpha-M, SULFATE ION | | Authors: | Koekemoer, L, Williams, E, Ni, X, Gao, Q, Coker, J, MacLean, E.M, Wright, N.D, Marsden, B, Von Delft, F, Schwenzer, A, Midwood, K. | | Deposit date: | 2023-02-01 | | Release date: | 2023-03-22 | | Method: | X-RAY DIFFRACTION (2.11 Å) | | Cite: | Crystal structure of human Cd11b I domain in C121 space group
To Be Published
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8CE6
 | | Crystal structure of human Cd11b I domain in P212121 space group | | Descriptor: | CHLORIDE ION, GLYCEROL, Integrin alpha-M, ... | | Authors: | Koekemoer, L, Williams, E, Ni, X, Gao, Q, Coker, J, MacLean, E.M, Wright, N.D, Marsden, B, Von Delft, F, Schwenzer, A, Midwood, K. | | Deposit date: | 2023-02-01 | | Release date: | 2023-03-22 | | Last modified: | 2023-04-12 | | Method: | X-RAY DIFFRACTION (1.582 Å) | | Cite: | Crystal structure of human Cd11b I domain in P212121 space group
To Be Published
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7OWG
 | | human DEPTOR in a complex with mutant human mTORC1 A1459P | | Descriptor: | DEP domain-containing mTOR-interacting protein, Regulatory-associated protein of mTOR, Serine/threonine-protein kinase mTOR, ... | | Authors: | Heimhalt, M, Berndt, A, Wagstaff, J, Anandapadamanaban, M, Perisic, O, Maslen, S, McLaughlin, S, Yu, W.-H, Masson, G.R, Boland, A, Ni, X, Yamashita, K, Murshudov, G.N, Skehel, M, Freund, S.M, Williams, R.L. | | Deposit date: | 2021-06-18 | | Release date: | 2021-09-08 | | Last modified: | 2022-02-23 | | Method: | ELECTRON MICROSCOPY (4.7 Å) | | Cite: | Bipartite binding and partial inhibition links DEPTOR and mTOR in a mutually antagonistic embrace.
Elife, 10, 2021
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4NOJ
 | | Crystal structure of the mature form of asparaginyl endopeptidase (AEP)/Legumain activated at pH 3.5 | | Descriptor: | Legumain | | Authors: | Zhao, L, Hua, T, Ru, H, Ni, X, Shaw, N, Jiao, L, Ding, W, Qu, L, Ouyang, S, Liu, Z.J. | | Deposit date: | 2013-11-19 | | Release date: | 2014-02-19 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structural analysis of asparaginyl endopeptidase reveals the activation mechanism and a reversible intermediate maturation stage.
Cell Res., 24, 2014
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4NOL
 | | Crystal structure of proenzyme asparaginyl endopeptidase (AEP)/Legumain mutant D233A at pH 7.5 | | Descriptor: | Legumain | | Authors: | Zhao, L, Hua, T, Ru, H, Ni, X, Shaw, N, Jiao, L, Ding, W, Qu, L, Ouyang, S, Liu, Z.J. | | Deposit date: | 2013-11-19 | | Release date: | 2014-02-19 | | Last modified: | 2014-03-19 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Structural analysis of asparaginyl endopeptidase reveals the activation mechanism and a reversible intermediate maturation stage.
Cell Res., 24, 2014
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8V7U
 | | PanDDA analysis -- Crystal Structure of Zika virus NS3 Helicase in complex with Z729726784 | | Descriptor: | 1,2-ETHANEDIOL, 2-cyclopentyl-N-(3-methyl-1,2,4-oxadiazol-5-yl)acetamide, DIMETHYL SULFOXIDE, ... | | Authors: | Godoy, A.S, Noske, G.D, Fairhead, M, Lithgo, R.M, Koekemoer, L, Aschenbrenner, J.C, Balcomb, B.H, Marples, P.G, Ni, X, Tomlinson, C.W.E, Wild, C, Mesquita, N.C.M.R, Oliva, G, Fearon, D, Walsh, M.A, von Delft, F. | | Deposit date: | 2023-12-04 | | Release date: | 2023-12-20 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | PanDDA analysis -- Crystal Structure of Zika virus NS3 Helicase in complex with Z729726784
To Be Published
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8V7R
 | | PanDDA analysis -- Crystal Structure of Zika virus NS3 Helicase in complex with Z56772132 | | Descriptor: | (5R)-5-[2-(4-methoxyphenyl)ethyl]-5-methylimidazolidine-2,4-dione, 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, ... | | Authors: | Godoy, A.S, Noske, G.D, Fairhead, M, Lithgo, R.M, Koekemoer, L, Aschenbrenner, J.C, Balcomb, B.H, Marples, P.G, Ni, X, Tomlinson, C.W.E, Wild, C, Mesquita, N.C.M.R, Oliva, G, Fearon, D, Walsh, M.A, von Delft, F. | | Deposit date: | 2023-12-04 | | Release date: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.41 Å) | | Cite: | PanDDA analysis -- Crystal Structure of Zika virus NS3 Helicase in complex with Z56772132
To Be Published
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6PPF
 | | Bacterial 45SRbgA ribosomal particle class B | | Descriptor: | 23S rRNA, 50S ribosomal protein L13, 50S ribosomal protein L14, ... | | Authors: | Ortega, J, Seffouh, A, Jain, N, Jahagirdar, D, Basu, K, Razi, A, Ni, X, Guarne, A, Britton, R.A. | | Deposit date: | 2019-07-06 | | Release date: | 2019-09-18 | | Last modified: | 2024-03-20 | | Method: | ELECTRON MICROSCOPY (3.4 Å) | | Cite: | Structural consequences of the interaction of RbgA with a 50S ribosomal subunit assembly intermediate.
Nucleic Acids Res., 47, 2019
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6PVK
 | | Bacterial 45SRbgA ribosomal particle class A | | Descriptor: | 23S rRNA, 50S ribosomal protein L13, 50S ribosomal protein L14, ... | | Authors: | Ortega, J, Seffouh, A, Jain, N, Jahagirdar, D, Basu, K, Razi, A, Ni, X, Guarne, A, Britton, R.A. | | Deposit date: | 2019-07-20 | | Release date: | 2019-09-18 | | Last modified: | 2024-03-20 | | Method: | ELECTRON MICROSCOPY (3.4 Å) | | Cite: | Structural consequences of the interaction of RbgA with a 50S ribosomal subunit assembly intermediate.
Nucleic Acids Res., 47, 2019
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6T6B
 | | Crystal structure of PPARgamma in complex with compound 16 (MF27) | | Descriptor: | (2~{R})-2-[[6-[(2,4-dichlorophenyl)sulfonylamino]-1,3-benzothiazol-2-yl]sulfanyl]octanoic acid, Peroxisome proliferator-activated receptor gamma | | Authors: | Chaikuad, A, Ni, X, Hanke, T, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Merk, D, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2019-10-18 | | Release date: | 2019-12-11 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | A Selective Modulator of Peroxisome Proliferator-Activated Receptor gamma with an Unprecedented Binding Mode.
J.Med.Chem., 63, 2020
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8R5J
 | | Crystal structure of MERS-CoV main protease | | Descriptor: | Non-structural protein 11 | | Authors: | Balcomb, B.H, Fairhead, M, Koekemoer, L, Lithgo, R.M, Aschenbrenner, J.C, Chandran, A.V, Godoy, A.S, Lukacik, P, Marples, P.G, Mazzorana, M, Ni, X, Strain-Damerell, C, Thompson, W, Tomlinson, C.W.E, Wild, C, Winokan, M, Fearon, D, Walsh, M.A, von Delft, F. | | Deposit date: | 2023-11-16 | | Release date: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.898 Å) | | Cite: | Crystal structure of MERS-CoV main protease
To Be Published
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8UM3
 | | PanDDA analysis -- Crystal Structure of Zika virus NS3 Helicase in complex with Z203039992 | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 1,2-ETHANEDIOL, 6-chlorotetrazolo[1,5-b]pyridazine, ... | | Authors: | Godoy, A.S, Noske, G.D, Fairhead, M, Lithgo, R.M, Koekemoer, L, Aschenbrenner, J.C, Balcomb, B.H, Marples, P.G, Ni, X, Tomlinson, C.W.E, Wild, C, Mesquita, N.C.M.R, Oliva, G, Fearon, D, Walsh, M.A, von Delft, F. | | Deposit date: | 2023-10-17 | | Release date: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.925 Å) | | Cite: | PanDDA analysis -- Crystal Structure of Zika virus NS3 Helicase in complex with Z203039992
To Be Published
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4NOM
 | | Crystal structure of asparaginyl endopeptidase (AEP)/Legumain activated at pH 4.5 | | Descriptor: | Legumain | | Authors: | Zhao, L, Hua, T, Ru, H, Ni, X, Shaw, N, Jiao, L, Ding, W, Qu, L, Ouyang, S, Liu, Z.J. | | Deposit date: | 2013-11-19 | | Release date: | 2014-02-19 | | Last modified: | 2014-03-19 | | Method: | X-RAY DIFFRACTION (2.006 Å) | | Cite: | Structural analysis of asparaginyl endopeptidase reveals the activation mechanism and a reversible intermediate maturation stage.
Cell Res., 24, 2014
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4NOK
 | | Crystal structure of proenzyme asparaginyl endopeptidase (AEP)/Legumain at pH 7.5 | | Descriptor: | Legumain | | Authors: | Zhao, L, Hua, T, Ru, H, Ni, X, Shaw, N, Jiao, L, Ding, W, Qu, L, Ouyang, S, Liu, Z.J. | | Deposit date: | 2013-11-19 | | Release date: | 2014-02-19 | | Last modified: | 2014-03-19 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structural analysis of asparaginyl endopeptidase reveals the activation mechanism and a reversible intermediate maturation stage.
Cell Res., 24, 2014
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4JBM
 | | Structure of murine DNA binding protein bound with ds DNA | | Descriptor: | DNA (5'-D(*GP*GP*CP*GP*CP*GP*CP*GP*CP*GP*CP*C)-3'), Interferon-inducible protein AIM2 | | Authors: | Ru, H, Ni, X, Crowley, C, Zhao, L, Ding, W, Hung, L.-W, Shaw, N, Cheng, G, Liu, Z.-J. | | Deposit date: | 2013-02-19 | | Release date: | 2013-06-26 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.218 Å) | | Cite: | Structural basis for termination of AIM2-mediated signaling by p202
Cell Res., 23, 2013
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4JBJ
 | | Structural mimicry for functional antagonism | | Descriptor: | Interferon-activable protein 202 | | Authors: | Ru, H, Ni, X, Ma, F, Zhao, L, Ding, W, Hung, L.-W, Shaw, N, Cheng, G, Liu, Z.-J. | | Deposit date: | 2013-02-19 | | Release date: | 2013-06-26 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.692 Å) | | Cite: | Structural basis for termination of AIM2-mediated signaling by p202
Cell Res., 23, 2013
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4JBK
 | | Molecular basis for abrogation of activation of pro-inflammatory cytokines | | Descriptor: | DNA (5'-D(P*GP*GP*AP*AP*TP*TP*AP*TP*AP*AP*TP*TP*CP*C)-3'), Interferon-activable protein 202 | | Authors: | Ru, H, Ni, X, Crowley, C, Zhao, L, Ding, W, Hung, L.-W, Shaw, N, Cheng, G, Liu, Z.-J. | | Deposit date: | 2013-02-19 | | Release date: | 2013-06-26 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.963 Å) | | Cite: | Structural basis for termination of AIM2-mediated signaling by p202
Cell Res., 23, 2013
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8H3E
 | | Complex structure of a small molecule (SPC-14) bound SARS-CoV-2 spike protein, closed state | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 7-(6-nitro-2,3-dihydroindol-1-yl)-7-oxidanylidene-heptanoic acid, Spike glycoprotein,Fibritin | | Authors: | Meng, F, Wang, Q, Xie, Y, Ni, X, Huang, N. | | Deposit date: | 2022-10-08 | | Release date: | 2023-03-22 | | Method: | ELECTRON MICROSCOPY (3.06 Å) | | Cite: | In Silico Discovery of Small Molecule Modulators Targeting the Achilles' Heel of SARS-CoV-2 Spike Protein.
Acs Cent.Sci., 9, 2023
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8H3D
 | | Structure of apo SARS-CoV-2 spike protein with one RBD up | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein,Fibritin | | Authors: | Meng, F, Wang, Q, Xie, Y, Ni, X, Huang, N. | | Deposit date: | 2022-10-08 | | Release date: | 2023-03-22 | | Method: | ELECTRON MICROSCOPY (3.27 Å) | | Cite: | In Silico Discovery of Small Molecule Modulators Targeting the Achilles' Heel of SARS-CoV-2 Spike Protein.
Acs Cent.Sci., 9, 2023
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8OU2
 | | Crystal structure of the bromodomain of human Bromodomain and PHD finger-containing Transcription Factor (BPTF) bound to a potent inhibitor | | Descriptor: | 1,2-ETHANEDIOL, 7-(1-cyclopropylpyrazol-4-yl)-2-[[2-fluoranyl-4-(4-methylpiperazin-1-yl)sulfonyl-phenyl]amino]-3-methyl-pyrido[1,2-a]pyrimidin-4-one, DIMETHYL SULFOXIDE, ... | | Authors: | Balikci, E, Ni, X, Bountra, C, von Delft, F, Huber, K. | | Deposit date: | 2023-04-21 | | Release date: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Crystal structure of the bromodomain of human Bromodomain and PHD finger-containing Transcription Factor (BPTF) bound to a potent inhibitor
To Be Published
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7G9Z
 | | PanDDA analysis group deposition -- Crystal Structure of Zika virus NS3 Helicase in complex with Z1216822028 | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 1,2-ETHANEDIOL, 2-(propan-2-yl)-1H-pyrrolo[3,2-b]pyridine, ... | | Authors: | Godoy, A.S, Noske, G.D, Fairhead, M, Lithgo, R.M, Koekemoer, L, Aschenbrenner, J.C, Balcomb, B.H, Marples, P.G, Ni, X, Tomlinson, C.W.E, Wild, C, Mesquita, N.C.M.R, Oliva, G, Fearon, D, Walsh, M.A, von Delft, F. | | Deposit date: | 2023-07-03 | | Release date: | 2023-07-26 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.622 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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7G9Q
 | | PanDDA analysis group deposition -- Crystal Structure of Zika virus NS3 Helicase in complex with Z751811134 | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 1,2-ETHANEDIOL, N,N-dimethylpyridine-3-sulfonamide, ... | | Authors: | Godoy, A.S, Noske, G.D, Fairhead, M, Lithgo, R.M, Koekemoer, L, Aschenbrenner, J.C, Balcomb, B.H, Marples, P.G, Ni, X, Tomlinson, C.W.E, Wild, C, Mesquita, N.C.M.R, Oliva, G, Fearon, D, Walsh, M.A, von Delft, F. | | Deposit date: | 2023-07-03 | | Release date: | 2023-07-26 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.131 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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7G9P
 | | PanDDA analysis group deposition -- Crystal Structure of Zika virus NS3 Helicase in complex with Z1619958679 | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 1,2-ETHANEDIOL, 3-fluoro-N-(2-hydroxy-6-methylphenyl)pyridine-4-carboxamide, ... | | Authors: | Godoy, A.S, Noske, G.D, Fairhead, M, Lithgo, R.M, Koekemoer, L, Aschenbrenner, J.C, Balcomb, B.H, Marples, P.G, Ni, X, Tomlinson, C.W.E, Wild, C, Mesquita, N.C.M.R, Oliva, G, Fearon, D, Walsh, M.A, von Delft, F. | | Deposit date: | 2023-07-03 | | Release date: | 2023-07-26 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.743 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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