7BP2
 
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5QQT
 | | PanDDA analysis group deposition -- Crystal Structure of human ALAS2A in complex with Z2856434834 | | Descriptor: | 5-aminolevulinate synthase, erythroid-specific, mitochondrial, ... | | Authors: | Bezerra, G.A, Foster, W, Bailey, H, Shrestha, L, Krojer, T, Talon, R, Brandao-Neto, J, Douangamath, A, Nicola, B.B, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Brennan, P.E, Yue, W.W. | | Deposit date: | 2019-05-22 | | Release date: | 2019-08-07 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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5QR8
 | | PanDDA analysis group deposition -- Crystal Structure of human ALAS2A in complex with Z57258487 | | Descriptor: | 5-aminolevulinate synthase, erythroid-specific, mitochondrial, ... | | Authors: | Bezerra, G.A, Foster, W, Bailey, H, Shrestha, L, Krojer, T, Talon, R, Brandao-Neto, J, Douangamath, A, Nicola, B.B, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Brennan, P.E, Yue, W.W. | | Deposit date: | 2019-05-22 | | Release date: | 2019-08-07 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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5QT3
 | | Ground state model of human erythroid-specific 5'-aminolevulinate synthase, ALAS2 - SGC Diamond Xchem fragment screening | | Descriptor: | 5-aminolevulinate synthase, erythroid-specific, mitochondrial, ... | | Authors: | Bezerra, G.A, Foster, W, Bailey, H, Shrestha, L, Krojer, T, Talon, R, Brandao-Neto, J, Douangamath, A, Nicola, B.B, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Brennan, P.E, Yue, W.W. | | Deposit date: | 2019-06-28 | | Release date: | 2019-08-07 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | PanDDA analysis group deposition of ground-state model
To Be Published
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2PGH
 | | STRUCTURE DETERMINATION OF AQUOMET PORCINE HEMOGLOBIN AT 2.8 ANGSTROM RESOLUTION | | Descriptor: | HEMOGLOBIN (AQUO MET) (ALPHA CHAIN), HEMOGLOBIN (AQUO MET) (BETA CHAIN), PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Katz, D.S, White, S.P, Huang, W, Kumar, R, Christianson, D.W. | | Deposit date: | 1994-09-16 | | Release date: | 1994-11-30 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structure determination of aquomet porcine hemoglobin at 2.8 A resolution.
J.Mol.Biol., 244, 1994
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2VX2
 | | Crystal structure of human enoyl Coenzyme A hydratase domain- containing protein 3 (ECHDC3) | | Descriptor: | ENOYL-COA HYDRATASE DOMAIN-CONTAINING PROTEIN 3 | | Authors: | Yue, W.W, Guo, K, Kochan, G, Pilka, E, Murray, J.W, Salah, E, Cocking, R, Sun, Z, Roos, A.K, Pike, A.C.W, Filippakopoulos, P, Arrowsmith, C, Wikstrom, M, Edwards, A, Bountra, C, Oppermann, U. | | Deposit date: | 2008-06-30 | | Release date: | 2008-10-14 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Crystal Structure of Human Enoyl Coenzyme a Hydratase Domain-Containing Protein 3 (Echdc3)
To be Published
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3AZH
 | | Crystal Structure of Human Nucleosome Core Particle Containing H3K122Q mutation | | Descriptor: | 146-MER DNA, CHLORIDE ION, Histone H2A type 1-B/E, ... | | Authors: | Iwasaki, W, Tachiwana, H, Kawaguchi, K, Shibata, T, Kagawa, W, Kurumizaka, H. | | Deposit date: | 2011-05-25 | | Release date: | 2011-09-21 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (3.49 Å) | | Cite: | Comprehensive Structural Analysis of Mutant Nucleosomes Containing Lysine to Glutamine (KQ) Substitutions in the H3 and H4 Histone-Fold Domains
Biochemistry, 50, 2011
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1G1L
 | | THE STRUCTURAL BASIS OF THE CATALYTIC MECHANISM AND REGULATION OF GLUCOSE-1-PHOSPHATE THYMIDYLYLTRANSFERASE (RMLA). TDP-GLUCOSE COMPLEX. | | Descriptor: | 2'DEOXY-THYMIDINE-5'-DIPHOSPHO-ALPHA-D-GLUCOSE, CITRIC ACID, GLUCOSE-1-PHOSPHATE THYMIDYLYLTRANSFERASE, ... | | Authors: | Blankenfeldt, W, Asuncion, M, Lam, J.S, Naimsmith, J.H. | | Deposit date: | 2000-10-12 | | Release date: | 2000-12-27 | | Last modified: | 2018-01-31 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | The structural basis of the catalytic mechanism and regulation of glucose-1-phosphate thymidylyltransferase (RmlA).
EMBO J., 19, 2000
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2W3M
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5NOO
 | | Crystal Structure of C.elegans Thymidylate Synthase in Complex with dUMP and Tomudex | | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, TOMUDEX, Thymidylate synthase | | Authors: | Wilk, P, Jarmula, A, Maj, P, Dowiercial, A, Banaszak, K, Rypniewski, W, Rode, W. | | Deposit date: | 2017-04-12 | | Release date: | 2017-05-03 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Crystal structures of nematode (parasitic T. spiralis and free living C. elegans), compared to mammalian, thymidylate synthases (TS). Molecular docking and molecular dynamics simulations in search for nematode-specific inhibitors of TS.
J. Mol. Graph. Model., 77, 2017
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6VI3
 | | Straight Filament from Alzheimer's Disease Human Brain Tissue | | Descriptor: | GLYCINE, Microtubule-associated protein tau | | Authors: | Arakhamia, T, Lee, C.E, Carlomagno, Y, Duong, D.M, Kundinger, S.R, Wang, K, Williams, D, DeTure, M, Dickson, D.W, Cook, C.N, Seyfried, N.T, Petrucelli, L, Fitzpatrick, A.W.P. | | Deposit date: | 2020-01-11 | | Release date: | 2020-04-15 | | Last modified: | 2024-03-06 | | Method: | ELECTRON MICROSCOPY (3.3 Å) | | Cite: | Posttranslational Modifications Mediate the Structural Diversity of Tauopathy Strains
Cell, 180, 2020
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6VPX
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7ZVF
 | | Crystal structure of human cathepsin L in complex with covalently bound CLIK148 | | Descriptor: | (2S)-N-[(2S)-1-(dimethylamino)-1-oxidanylidene-3-phenyl-propan-2-yl]-2-oxidanyl-N'-(2-pyridin-2-ylethyl)butanediamide, 1,2-ETHANEDIOL, Cathepsin L, ... | | Authors: | Falke, S, Lieske, J, Guenther, S, Reinke, P.Y.A, Ewert, W, Loboda, J, Karnicar, K, Usenik, A, Lindic, N, Sekirnik, A, Tsuge, H, Chapman, H.N, Hinrichs, W, Turk, D, Meents, A. | | Deposit date: | 2022-05-15 | | Release date: | 2023-11-29 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structural Elucidation and Antiviral Activity of Covalent Cathepsin L Inhibitors.
J.Med.Chem., 67, 2024
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2O2F
 | | Solution structure of the anti-apoptotic protein Bcl-2 in complex with an acyl-sulfonamide-based ligand | | Descriptor: | 4-(4-BENZYL-4-METHOXYPIPERIDIN-1-YL)-N-[(4-{[1,1-DIMETHYL-2-(PHENYLTHIO)ETHYL]AMINO}-3-NITROPHENYL)SULFONYL]BENZAMIDE, Apoptosis regulator Bcl-2 | | Authors: | Bruncko, M, Oost, T.K, Belli, B.A, Ding, H, Joseph, M.K, Kunzer, A, Martineau, D, McClellan, W.J, Mitten, M, Ng, S.C, Nimmer, P.M, Oltersdorf, T, Park, C.M, Petros, A.M, Shoemaker, A.R, Song, X, Wang, X, Wendt, M.D, Zhang, H, Fesik, S.W, Rosenberg, S.H, Elmore, S.W. | | Deposit date: | 2006-11-29 | | Release date: | 2007-02-27 | | Last modified: | 2023-12-27 | | Method: | SOLUTION NMR | | Cite: | Studies Leading to Potent, Dual Inhibitors of Bcl-2 and Bcl-xL.
J.Med.Chem., 50, 2007
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8OT2
 | | Structural and functional studies of geldanamycin amide synthase ShGdmF | | Descriptor: | 1,2-ETHANEDIOL, 3-azanyl-5-methyl-phenol, ACETATE ION, ... | | Authors: | Ewert, W, Zeilinger, C, Kirschning, A, Preller, M. | | Deposit date: | 2023-04-20 | | Release date: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Structural and functional studies of geldanamycin amide synthase ShGdmF
To Be Published
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2O21
 | | Solution structure of the anti-apoptotic protein Bcl-2 in complex with an acyl-sulfonamide-based ligand | | Descriptor: | 3-NITRO-N-{4-[2-(2-PHENYLETHYL)-1,3-BENZOTHIAZOL-5-YL]BENZOYL}-4-{[2-(PHENYLSULFANYL)ETHYL]AMINO}BENZENESULFONAMIDE, Apoptosis regulator Bcl-2 | | Authors: | Bruncko, M, Oost, T.K, Belli, B.A, Ding, H, Joseph, M.K, Kunzer, A, Martineau, D, McClellan, W.J, Mitten, M, Ng, S.C, Nimmer, P.M, Oltersdorf, T, Park, C.M, Petros, A.M, Shoemaker, A.R, Song, X, Wang, X, Wendt, M.D, Zhang, H, Fesik, S.W, Rosenberg, S.H, Elmore, S.W. | | Deposit date: | 2006-11-29 | | Release date: | 2007-02-27 | | Last modified: | 2023-12-27 | | Method: | SOLUTION NMR | | Cite: | Studies Leading to Potent, Dual Inhibitors of Bcl-2 and Bcl-xL.
J.Med.Chem., 50, 2007
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5DG5
 | | CRYSTAL STRUCTURE OF THE TYROSINE KINASE DOMAIN OF THE HEPATOCYTE GROWTH FACTOR RECEPTOR C-MET IN COMPLEX WITH ALTIRATINIB ANALOG DP-4157 | | Descriptor: | Hepatocyte growth factor receptor, N-(2,5-difluoro-4-{[2-(1-methyl-1H-pyrazol-4-yl)pyridin-4-yl]oxy}phenyl)-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxam ide | | Authors: | Smith, B.D, Kaufman, M.D, Leary, C.B, Turner, B.A, Wise, S.A, Ahn, Y.M, Booth, R.J, Caldwell, T.M, Ensinger, C.L, Hood, M.M, Lu, W.-P, Patt, T.W, Patt, W.C, Rutkoski, T.J, Samarakoon, T, Telikepalli, H, Vogeti, L, Vogeti, S, Yates, K.M, Chun, L, Stewart, L.J, Clare, M, Flynn, D.L. | | Deposit date: | 2015-08-27 | | Release date: | 2016-08-31 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Altiratinib Inhibits Tumor Growth, Invasion, Angiogenesis, and Microenvironment-Mediated Drug Resistance via Balanced Inhibition of MET, TIE2, and VEGFR2.
Mol.Cancer Ther., 14, 2015
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8AHV
 | | Crystal structure of human cathepsin L in complex with calpain inhibitor XII | | Descriptor: | (phenylmethyl) ~{N}-[(2~{S})-4-methyl-1-oxidanylidene-1-[[(2~{S},3~{S})-2-oxidanyl-1-oxidanylidene-1-(pyridin-2-ylmethylamino)hexan-3-yl]amino]pentan-2-yl]carbamate, 1,2-ETHANEDIOL, Cathepsin L, ... | | Authors: | Falke, S, Lieske, J, Guenther, S, Reinke, P.Y.A, Ewert, W, Loboda, J, Karnicar, K, Usenik, A, Lindic, N, Sekirnik, A, Chapman, H.N, Hinrichs, W, Turk, D, Meents, A. | | Deposit date: | 2022-07-22 | | Release date: | 2023-08-02 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structural Elucidation and Antiviral Activity of Covalent Cathepsin L Inhibitors.
J.Med.Chem., 67, 2024
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1S9E
 | | CRYSTAL STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE (RT) IN COMPLEX WITH JANSSEN-R129385 | | Descriptor: | 4-[4-AMINO-6-(2,6-DICHLORO-PHENOXY)-[1,3,5]TRIAZIN-2-YLAMINO]-BENZONITRILE, POL polyprotein [Contains: Reverse transcriptase], POL polyprotein [Contains:Reverse transcriptase] | | Authors: | Das, K, Clark Jr, A.D, Ludovici, D.W, Kukla, M.J, Decorte, B, Lewi, P.J, Hughes, S.H, Janssen, P.A, Arnold, E. | | Deposit date: | 2004-02-04 | | Release date: | 2004-05-11 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Roles of Conformational and Positional Adaptability in Structure-Based Design of TMC125-R165335 (Etravirine) and Related Non-nucleoside Reverse Transcriptase Inhibitors That Are Highly Potent and Effective against Wild-Type and Drug-Resistant HIV-1 Variants.
J.Med.Chem., 47, 2004
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8GPJ
 | | HIV-1 Env X16 UFO in complex with 8ANC195 Fab | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 8ANC195 Fab heavy chain, ... | | Authors: | Niu, J, Xu, Y.W, Yang, B. | | Deposit date: | 2022-08-26 | | Release date: | 2023-08-09 | | Last modified: | 2023-08-30 | | Method: | ELECTRON MICROSCOPY (3.5 Å) | | Cite: | Structures and immune recognition of Env trimers from two Asia prevalent HIV-1 CRFs.
Nat Commun, 14, 2023
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1S9G
 | | CRYSTAL STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE (RT) IN COMPLEX WITH JANSSEN-R120394. | | Descriptor: | 4-[4-AMINO-6-(5-CHLORO-1H-INDOL-4-YLMETHYL)-[1,3,5]TRIAZIN-2-YLAMINO]-BENZONITRILE, POL polyprotein [Contains: Reverse transcriptase] | | Authors: | Das, K, Clark Jr, A.D, Ludovici, D.W, Kukla, M.J, Decorte, B, Lewi, P.J, Hughes, S.H, Janssen, P.A, Arnold, E. | | Deposit date: | 2004-02-04 | | Release date: | 2004-05-11 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Roles of Conformational and Positional Adaptability in Structure-Based Design of TMC125-R165335 (Etravirine) and Related Non-nucleoside Reverse Transcriptase Inhibitors That Are Highly Potent and Effective against Wild-Type and Drug-Resistant HIV-1 Variants.
J.Med.Chem., 47, 2004
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5D9J
 | | 2009 H1N1 PA endonuclease mutant F105S in complex with L-742,001 | | Descriptor: | (2Z)-4-[1-benzyl-4-(4-chlorobenzyl)piperidin-4-yl]-2-hydroxy-4-oxobut-2-enoic acid, MANGANESE (II) ION, Polymerase acidic protein | | Authors: | Kumar, G, White, S.W. | | Deposit date: | 2015-08-18 | | Release date: | 2016-03-16 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Identification and characterization of influenza variants resistant to a viral endonuclease inhibitor.
Proc.Natl.Acad.Sci.USA, 113, 2016
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7XQU
 | | The structure of FLA-E*00301/EM-FECV-10 | | Descriptor: | Beta-2-microglobulin, MHC class I antigen, peptide from Nucleoprotein | | Authors: | Qiao, P.W, Yue, C, Peng, W.Y, Liu, K.F, Huo, S.T, Zhang, D, Chai, Y, Qi, J.X, Sun, Z.Y, Gao, G.F, Liu, W.J, Wu, G.Z. | | Deposit date: | 2022-05-08 | | Release date: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Analysis of the characteristics of feline major histocompatibility complex class I molecules cross-presenting coronavirus peptides
To Be Published
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5IE4
 | | Crystal structure of a lactonase mutant in complex with substrate a | | Descriptor: | (3S,7R,11E)-7,14,16-trihydroxy-3-methyl-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecin-1-one, Zearalenone hydrolase | | Authors: | Zheng, Y.Y, Xu, Z.X, Liu, W.D, Chen, C.C, Guo, R.T. | | Deposit date: | 2016-02-25 | | Release date: | 2017-01-04 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Enhanced alph-Zearalenol Hydrolyzing Activity of a Mycoestrogen-Detoxifying Lactonase by Structure-Based Engineering
Acs Catalysis, 6, 2016
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6PUH
 | | Structure of human MAIT A-F7 TCR in complex with human MR1-Ribityl-less | | Descriptor: | 6-methyl-5-[(1E)-3-oxobut-1-en-1-yl]pyrimidine-2,4(1H,3H)-dione, Beta-2-microglobulin, Human TCR alpha chain, ... | | Authors: | Awad, W, Keller, A.N, Rossjohn, J. | | Deposit date: | 2019-07-18 | | Release date: | 2020-02-19 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | The molecular basis underpinning the potency and specificity of MAIT cell antigens.
Nat.Immunol., 21, 2020
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