5FDR
 
 | | Mcl-1 complexed with small molecule inhibitor | | Descriptor: | 5-[[6-chloranyl-3-[3-(4-chloranyl-3,5-dimethyl-phenoxy)propyl]-7-(3,5-dimethyl-1~{H}-pyrazol-4-yl)-1~{H}-indol-2-yl]carbonylsulfamoyl]furan-2-carboxylic acid, Induced myeloid leukemia cell differentiation protein Mcl-1 | | Authors: | Zhao, B. | | Deposit date: | 2015-12-16 | | Release date: | 2016-03-02 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Discovery of 2-Indole-acylsulfonamide Myeloid Cell Leukemia 1 (Mcl-1) Inhibitors Using Fragment-Based Methods.
J.Med.Chem., 59, 2016
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5FI9
 | | Closed form of murine Acid Sphingomyelinase in complex with bisphosphonate inhibitor AbPA | | Descriptor: | (1-azanyl-1-phosphono-decyl)phosphonic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Gorelik, A, Illes, K, Heinz, L.X, Superti-Furga, G, Nagar, B. | | Deposit date: | 2015-12-22 | | Release date: | 2016-07-06 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.543 Å) | | Cite: | Crystal structure of mammalian acid sphingomyelinase.
Nat Commun, 7, 2016
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5FTL
 | | Cryo-EM structure of human p97 bound to ATPgS (Conformation I) | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, TRANSITIONAL ENDOPLASMIC RETICULUM ATPASE | | Authors: | Banerjee, S, Bartesaghi, A, Merk, A, Rao, P, Bulfer, S.L, Yan, Y, Green, N, Mroczkowski, B, Neitz, R.J, Wipf, P, Falconieri, V, Deshaies, R.J, Milne, J.L.S, Huryn, D, Arkin, M, Subramaniam, S. | | Deposit date: | 2016-01-14 | | Release date: | 2016-01-27 | | Last modified: | 2024-05-08 | | Method: | ELECTRON MICROSCOPY (3.3 Å) | | Cite: | 2.3 A Resolution Cryo-Em Structure of Human P97 and Mechanism of Allosteric Inhibition
Science, 351, 2016
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5F8N
 | | Enterovirus 71 Polymerase Elongation Complex (C3S6 Form) | | Descriptor: | GLYCEROL, Genome polyprotein, PYROPHOSPHATE 2-, ... | | Authors: | Shu, B, Gong, P. | | Deposit date: | 2015-12-09 | | Release date: | 2016-06-22 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.484 Å) | | Cite: | Structural basis of viral RNA-dependent RNA polymerase catalysis and translocation
Proc.Natl.Acad.Sci.USA, 113, 2016
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5FOL
 | | Crystal structure of the Cryptosporidium muris cytosolic leucyl-tRNA synthetase editing domain complex with a post-transfer editing analogue of isoeucine (Ile2AA) | | Descriptor: | 2'-(L-ISOLEUCYL)AMINO-2'-DEOXYADENOSINE, LEUCYL-TRNA SYNTHETASE, PHOSPHATE ION | | Authors: | Palencia, A, Liu, R.J, Lukarska, M, Gut, J, Bougdour, A, Touquet, B, Wang, E.D, Alley, M.R.K, Rosenthal, P.J, Hakimi, M.A, Cusack, S. | | Deposit date: | 2015-11-24 | | Release date: | 2016-08-03 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Cryptosporidium and Toxoplasma Parasites are Inhibited by a Benzoxaborole Targeting Leucyl-tRNA Synthetase.
Antimicrob.Agents Chemother., 60, 2016
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5F8G
 | | Enterovirus 71 Polymerase Elongation Complex (C1S1 Form) | | Descriptor: | Genome polyprotein, RNA (35-MER), RNA (5'-R(*UP*GP*UP*UP*CP*GP*AP*CP*GP*AP*GP*AP*GP*AP*GP*A)-3'), ... | | Authors: | Shu, B, Gong, P. | | Deposit date: | 2015-12-09 | | Release date: | 2016-06-22 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.78 Å) | | Cite: | Structural basis of viral RNA-dependent RNA polymerase catalysis and translocation
Proc.Natl.Acad.Sci.USA, 113, 2016
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5FC1
 | | Murine SMPDL3A in complex with sulfate | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Gorelik, A, Illes, K, Superti-Furga, G, Nagar, B. | | Deposit date: | 2015-12-14 | | Release date: | 2016-01-27 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (1.389 Å) | | Cite: | Structural Basis for Nucleotide Hydrolysis by the Acid Sphingomyelinase-like Phosphodiesterase SMPDL3A.
J.Biol.Chem., 291, 2016
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5FCD
 | | Crystal structure of MccD protein | | Descriptor: | CHLORIDE ION, MccD, UNK-UNK-UNK-MSE-UNK, ... | | Authors: | Nocek, B, Jedrzejczak, R, Anderson, W.F, Severinov, K, Dubiley, S, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2015-12-15 | | Release date: | 2015-12-30 | | Last modified: | 2017-02-08 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Crystal structure of MccD protein.
To Be Published
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5FIB
 | | Open form of murine Acid Sphingomyelinase | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Gorelik, A, Illes, K, Heinz, L.X, Superti-Furga, G, Nagar, B. | | Deposit date: | 2015-12-22 | | Release date: | 2016-07-06 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Crystal structure of mammalian acid sphingomyelinase.
Nat Commun, 7, 2016
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5FNF
 | | Dynamic Undocking and the Quasi-Bound State as tools for Drug Design | | Descriptor: | 4-[(E)-N-oxidanyl-C-pyridin-3-yl-carbonimidoyl]benzene-1,3-diol, HEAT SHOCK PROTEIN, HSP90-ALPHA, ... | | Authors: | Ruiz-Carmona, S, Schmidtke, P, Luque, F.J, Baker, L.M, Matassova, N, Davis, B, Roughley, S, Murray, J, Hubbard, R, Barril, X. | | Deposit date: | 2015-11-13 | | Release date: | 2016-11-23 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Dynamic undocking and the quasi-bound state as tools for drug discovery.
Nat Chem, 9, 2017
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5FQ1
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5FTJ
 | | Cryo-EM structure of human p97 bound to UPCDC30245 inhibitor | | Descriptor: | 1-(3-(5-FLUORO-1H-INDOL-2-YL)PHENYL)PIPERIDIN-4-YL)(2-(4-ISOPROPYL-PIPERAZIN1-YL)ETHYL)-CARBAMATE, ADENOSINE-5'-DIPHOSPHATE, TRANSITIONAL ENDOPLASMIC RETICULUM ATPASE | | Authors: | Banerjee, S, Bartesaghi, A, Merk, A, Rao, P, Bulfer, S.L, Yan, Y, Green, N, Mroczkowski, B, Neitz, R.J, Wipf, P, Falconieri, V, Deshaies, R.J, Milne, J.L.S, Huryn, D, Arkin, M, Subramaniam, S. | | Deposit date: | 2016-01-14 | | Release date: | 2016-01-27 | | Last modified: | 2024-05-08 | | Method: | ELECTRON MICROSCOPY (2.3 Å) | | Cite: | 2.3 A Resolution Cryo-Em Structure of Human P97 and Mechanism of Allosteric Inhibition
Science, 351, 2016
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5FTN
 | | Cryo-EM structure of human p97 bound to ATPgS (Conformation III) | | Descriptor: | MAGNESIUM ION, PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER, TRANSITIONAL ENDOPLASMIC RETICULUM ATPASE | | Authors: | Banerjee, S, Bartesaghi, A, Merk, A, Rao, P, Bulfer, S.L, Yan, Y, Green, N, Mroczkowski, B, Neitz, R.J, Wipf, P, Falconieri, V, Deshaies, R.J, Milne, J.L.S, Huryn, D, Arkin, M, Subramaniam, S. | | Deposit date: | 2016-01-14 | | Release date: | 2016-01-27 | | Last modified: | 2024-05-08 | | Method: | ELECTRON MICROSCOPY (3.3 Å) | | Cite: | 2.3 A Resolution Cryo-Em Structure of Human P97 and Mechanism of Allosteric Inhibition
Science, 351, 2016
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5F9S
 | | Crystal structure of human Alanine:Glyoxylate Aminotransferase major allele (AGT-Ma) at 1.7 Angstrom; internal aldimine with PLP in the active site | | Descriptor: | PYRIDOXAL-5'-PHOSPHATE, Serine--pyruvate aminotransferase | | Authors: | Giardina, G, Cutruzzola, F, Borri Voltattorni, C, Cellini, B, Montioli, R. | | Deposit date: | 2015-12-10 | | Release date: | 2016-12-21 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Radiation damage at the active site of human alanine:glyoxylate aminotransferase reveals that the cofactor position is finely tuned during catalysis.
Sci Rep, 7, 2017
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5F8I
 | | Enterovirus 71 Polymerase Elongation Complex (C1S2/3 Form) | | Descriptor: | CYTIDINE-5'-TRIPHOSPHATE, GLYCEROL, Genome polyprotein, ... | | Authors: | Shu, B, Gong, P. | | Deposit date: | 2015-12-09 | | Release date: | 2016-06-22 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.503 Å) | | Cite: | Structural basis of viral RNA-dependent RNA polymerase catalysis and translocation
Proc.Natl.Acad.Sci.USA, 113, 2016
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7S1C
 | | Crystal structure of E.coli DsbA in complex with compound MIPS-0001897 (compound 1) | | Descriptor: | COPPER (II) ION, Thiol:disulfide interchange protein DsbA, ~{N}-methyl-1-(3-thiophen-3-ylphenyl)methanamine | | Authors: | Heras, B, Scanlon, M.J, Martin, J.L, Sharma, P. | | Deposit date: | 2021-09-02 | | Release date: | 2023-02-08 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.949 Å) | | Cite: | Fluoromethylketone-fragment conjugates designed as covalent modifiers of EcDsbA are atypical substrates
Chemrxiv, 2022
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7S1L
 | | Crystal structure of E.coli DsbA in complex with compound MIPS-0001896 (compound 72) | | Descriptor: | COPPER (II) ION, Thiol:disulfide interchange protein DsbA, methyl cis-4-({[3-(thiophen-3-yl)benzyl]amino}methyl)cyclohexanecarboxylate | | Authors: | Heras, B, Scanlon, M.J, Martin, J.L, Caria, S. | | Deposit date: | 2021-09-02 | | Release date: | 2023-02-08 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.623 Å) | | Cite: | Fluoromethylketone-fragment conjugates designed as covalent modifiers of EcDsbA are atypical substrates
Chemrxiv, 2022
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7S1D
 | | Crystal structure of E.coli DsbA in complex with compound MIPS-0001877 (compound 39) | | Descriptor: | 1-[3-(thiophen-3-yl)benzyl]piperidin-2-one, COPPER (II) ION, Thiol:disulfide interchange protein DsbA | | Authors: | Heras, B, Scanlon, M.J, Martin, J.L, Caria, S. | | Deposit date: | 2021-09-02 | | Release date: | 2023-02-08 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | Fluoromethylketone-fragment conjugates designed as covalent modifiers of EcDsbA are atypical substrates
Chemrxiv, 2022
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7S1F
 | | Crystal structure of E.coli DsbA in complex with compound MIPS-0001886 (compound 38) | | Descriptor: | 1-[(3-thiophen-3-ylphenyl)methyl]-3~{H}-pyrrol-2-one, COPPER (II) ION, GLYCEROL, ... | | Authors: | Heras, B, Scanlon, M.J, Martin, J.L, Caria, S. | | Deposit date: | 2021-09-02 | | Release date: | 2023-02-08 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.76 Å) | | Cite: | Fluoromethylketone-fragment conjugates designed as covalent modifiers of EcDsbA are atypical substrates
Chemrxiv, 2022
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6LU7
 | | The crystal structure of COVID-19 main protease in complex with an inhibitor N3 | | Descriptor: | 3C-like proteinase, N-[(5-METHYLISOXAZOL-3-YL)CARBONYL]ALANYL-L-VALYL-N~1~-((1R,2Z)-4-(BENZYLOXY)-4-OXO-1-{[(3R)-2-OXOPYRROLIDIN-3-YL]METHYL}BUT-2-ENYL)-L-LEUCINAMIDE | | Authors: | Liu, X, Zhang, B, Jin, Z, Yang, H, Rao, Z. | | Deposit date: | 2020-01-26 | | Release date: | 2020-02-05 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.16 Å) | | Cite: | Structure of Mprofrom SARS-CoV-2 and discovery of its inhibitors.
Nature, 582, 2020
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3U4O
 | | Novel HCV NS5B polymerase Inhibitors: Discovery of Indole C2 Acyl sulfonamides | | Descriptor: | 1-[(2-aminopyridin-4-yl)methyl]-5-chloro-3-(2-oxo-1,2-dihydropyridin-3-yl)-1H-indole-2-carboxylic acid, PHOSPHATE ION, RNA-directed RNA polymerase | | Authors: | Anilkumar, G.N, Selyutin, O, Rosenblum, S.B, Zeng, Q, Jiang, Y, Chan, T.-Y, Pu, H, Wang, L, Bennett, F, Chen, K.X, Lesburg, C.A, Duca, J.S, Gavalas, S, Huang, Y, Pinto, P, Sannigrahi, M, Velazquez, F, Venkataraman, S, Vilbubhan, B, Agrawal, S, Ferrari, E, Jiang, C.-K, Huang, H.-C, Shih, N.-Y, Njoroge, F.G, Kozlowski, J.A. | | Deposit date: | 2011-10-10 | | Release date: | 2011-12-07 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | II. Novel HCV NS5B polymerase inhibitors: Discovery of indole C2 acyl sulfonamides.
Bioorg.Med.Chem.Lett., 22, 2012
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3UBR
 | | Laue structure of Shewanella oneidensis cytochrome-c Nitrite Reductase | | Descriptor: | CALCIUM ION, Cytochrome c-552, HEME C | | Authors: | Youngblut, M, Judd, E.T, Srajer, V, Sayed, B, Goeltzner, T, Elliott, S, Schmidt, M, Pacheco, A. | | Deposit date: | 2011-10-24 | | Release date: | 2012-04-25 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.59 Å) | | Cite: | Laue crystal structure of Shewanella oneidensis cytochrome c nitrite reductase from a high-yield expression system.
J.Biol.Inorg.Chem., 17, 2012
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7PG5
 | | Crystal Structure of PI3Kalpha | | Descriptor: | GLYCEROL, PHOSPHATE ION, Phosphatidylinositol 3-kinase regulatory subunit alpha, ... | | Authors: | Gong, G, Pinotsis, N, Williams, R.L, Vanhaesebroeck, B. | | Deposit date: | 2021-08-13 | | Release date: | 2022-08-24 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.20029068 Å) | | Cite: | A small-molecule PI3K alpha activator for cardioprotection and neuroregeneration.
Nature, 618, 2023
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7PG6
 | | Crystal Structure of PI3Kalpha in complex with the inhibitor NVP-BYL719 | | Descriptor: | (2S)-N~1~-{4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-4-yl]-1,3-thiazol-2-yl}pyrrolidine-1,2-dicarboxamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform, ... | | Authors: | Gong, G, Pinotsis, N, Williams, R.L, Vanhaesebroeck, B. | | Deposit date: | 2021-08-13 | | Release date: | 2022-08-24 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.49943733 Å) | | Cite: | A small-molecule PI3K alpha activator for cardioprotection and neuroregeneration.
Nature, 618, 2023
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1W5C
 | | Photosystem II from Thermosynechococcus elongatus | | Descriptor: | 2,3-DIMETHYL-5-(3,7,11,15,19,23,27,31,35-NONAMETHYL-2,6,10,14,18,22,26,30,34-HEXATRIACONTANONAENYL-2,5-CYCLOHEXADIENE-1,4-DIONE-2,3-DIMETHYL-5-SOLANESYL-1,4-BENZOQUINONE, BETA-CAROTENE, CHLOROPHYLL A, ... | | Authors: | Biesiadka, J, Loll, B, Kern, J, Irrgang, K.-D, Saenger, W. | | Deposit date: | 2004-08-06 | | Release date: | 2004-12-21 | | Last modified: | 2014-01-08 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Crystal Structure of Cyanobacterial Photosystem II at 3.2 A Resolution: A Closer Look at the Mn- Cluster
Phys.Chem.Chem.Phys., 6, 2004
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