7ZCS
 
 | | Nitrite-bound MSOX movie series dataset 65 (52 MGy) of the copper nitrite reductase from Bradyrhizobium sp. ORS 375 (two-domain) - water ligand (final) | | Descriptor: | COPPER (II) ION, Copper-containing nitrite reductase, GLYCEROL, ... | | Authors: | Rose, S.L, Baba, S, Okumura, H, Antonyuk, S.V, Sasaki, D, Tosha, T, Kumasaka, T, Eady, R.R, Yamamoto, M, Hasnain, S.S. | | Deposit date: | 2022-03-28 | | Release date: | 2022-08-03 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.61 Å) | | Cite: | Single crystal spectroscopy and multiple structures from one crystal (MSOX) define catalysis in copper nitrite reductases.
Proc.Natl.Acad.Sci.USA, 119, 2022
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6OPC
 | | Cdc48 Hexamer in a complex with substrate and Shp1(Ubx Domain) | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, BERYLLIUM TRIFLUORIDE ION, Cell division control protein 48, ... | | Authors: | Cooney, I, Han, H, Stewart, M, Carson, R.H, Hansen, D, Price, J.C, Hill, C.P, Shen, P.S. | | Deposit date: | 2019-04-24 | | Release date: | 2019-07-10 | | Last modified: | 2024-03-20 | | Method: | ELECTRON MICROSCOPY (3.7 Å) | | Cite: | Structure of the Cdc48 segregase in the act of unfolding an authentic substrate.
Science, 365, 2019
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7ZCP
 | | Nitrite-bound MSOX movie series dataset 17 (13.6 MGy) of the copper nitrite reductase from Bradyrhizobium sp. ORS 375 (two-domain) - nitric oxide (NO) intermediate | | Descriptor: | COPPER (II) ION, Copper-containing nitrite reductase, GLYCEROL, ... | | Authors: | Rose, S.L, Baba, S, Okumura, H, Antonyuk, S.V, Sasaki, D, Tosha, T, Kumasaka, T, Eady, R.R, Yamamoto, M, Hasnain, S.S. | | Deposit date: | 2022-03-28 | | Release date: | 2022-08-03 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.29 Å) | | Cite: | Single crystal spectroscopy and multiple structures from one crystal (MSOX) define catalysis in copper nitrite reductases.
Proc.Natl.Acad.Sci.USA, 119, 2022
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6USZ
 | | Identification of the Clinical Development Candidate MRTX849, a Covalent KRASG12C Inhibitor for the Treatment of Cancer | | Descriptor: | GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Vigers, G.P, Smith, D.J. | | Deposit date: | 2019-10-28 | | Release date: | 2020-04-22 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | Identification of the Clinical Development CandidateMRTX849, a Covalent KRASG12CInhibitor for the Treatment of Cancer.
J.Med.Chem., 63, 2020
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4XFE
 | | Crystal structure of a TRAP periplasmic solute binding protein from Pseudomonas putida F1 (Pput_1203), Target EFI-500184, with bound D-glucuronate | | Descriptor: | 3-CYCLOHEXYL-1-PROPYLSULFONIC ACID, SULFATE ION, TRAP dicarboxylate transporter subunit DctP, ... | | Authors: | Vetting, M.W, Al Obaidi, N.F, Toro, R, Morisco, L.L, Benach, J, Wasserman, S.R, Attonito, J.D, Scott Glenn, A, Chamala, S, Chowdhury, S, Lafleur, J, Love, J, Seidel, R.D, Whalen, K.L, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI) | | Deposit date: | 2014-12-26 | | Release date: | 2015-01-28 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Crystal structure of a TRAP periplasmic solute binding protein from Pseudomonas putida F1 (Pput_1203), Target EFI-500184, with bound D-glucuronate
To be published
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7ZCR
 | | Nitrite-bound MSOX movie series dataset 38 (30.4 MGy) of the copper nitrite reductase from Bradyrhizobium sp. ORS 375 (two-domain) - water ligand | | Descriptor: | COPPER (II) ION, Copper-containing nitrite reductase, GLYCEROL, ... | | Authors: | Rose, S.L, Baba, S, Okumura, H, Antonyuk, S.V, Sasaki, D, Tosha, T, Kumasaka, T, Eady, R.R, Yamamoto, M, Hasnain, S.S. | | Deposit date: | 2022-03-28 | | Release date: | 2022-08-03 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Single crystal spectroscopy and multiple structures from one crystal (MSOX) define catalysis in copper nitrite reductases.
Proc.Natl.Acad.Sci.USA, 119, 2022
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7ZCO
 | | Nitrite-bound MSOX movie series dataset 8 (6.4 MGy) of the copper nitrite reductase from Bradyrhizobium sp. ORS 375 (two-domain) - nitrite/NO intermediate | | Descriptor: | COPPER (II) ION, Copper-containing nitrite reductase, GLYCEROL, ... | | Authors: | Rose, S.L, Baba, S, Okumura, H, Antonyuk, S.V, Sasaki, D, Tosha, T, Kumasaka, T, Eady, R.R, Yamamoto, M, Hasnain, S.S. | | Deposit date: | 2022-03-28 | | Release date: | 2022-08-03 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.22 Å) | | Cite: | Single crystal spectroscopy and multiple structures from one crystal (MSOX) define catalysis in copper nitrite reductases.
Proc.Natl.Acad.Sci.USA, 119, 2022
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6YAP
 | | Crystal structure of ZmCKO4a in complex with inhibitor 1-(3-Chloro-5-trifluoromethoxy-phenyl)-3-[2-(2-hydroxy-ethyl)-phenyl]-urea | | Descriptor: | 1,2-ETHANEDIOL, 1-(3-Chloro-5-trifluoromethoxy-phenyl)-3-[2-(2-hydroxy-ethyl)-phenyl]-urea, Cytokinin dehydrogenase 4, ... | | Authors: | Kopecny, D, Briozzo, P, Morera, S. | | Deposit date: | 2020-03-12 | | Release date: | 2020-10-14 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Diphenylurea-derived cytokinin oxidase/dehydrogenase inhibitors for biotechnology and agriculture.
J.Exp.Bot., 72, 2021
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7ZCN
 | | Nitrite-bound MSOX movie series dataset 1 (0.8 MGy) of the copper nitrite reductase from Bradyrhizobium sp. ORS 375 (two-domain) - nitrite (start) | | Descriptor: | COPPER (II) ION, Copper-containing nitrite reductase, GLYCEROL, ... | | Authors: | Rose, S.L, Baba, S, Okumura, H, Antonyuk, S.V, Sasaki, D, Tosha, T, Kumasaka, T, Eady, R.R, Yamamoto, M, Hasnain, S.S. | | Deposit date: | 2022-03-28 | | Release date: | 2022-08-03 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.19 Å) | | Cite: | Single crystal spectroscopy and multiple structures from one crystal (MSOX) define catalysis in copper nitrite reductases.
Proc.Natl.Acad.Sci.USA, 119, 2022
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7ZCQ
 | | Nitrite-bound MSOX movie series dataset 25 (20 MGy) of the copper nitrite reductase from Bradyrhizobium sp. ORS 375 (two-domain) - NO/water intermediate | | Descriptor: | COPPER (II) ION, Copper-containing nitrite reductase, GLYCEROL, ... | | Authors: | Rose, S.L, Baba, S, Okumura, H, Antonyuk, S.V, Sasaki, D, Tosha, T, Kumasaka, T, Eady, R.R, Yamamoto, M, Hasnain, S.S. | | Deposit date: | 2022-03-28 | | Release date: | 2022-08-03 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Single crystal spectroscopy and multiple structures from one crystal (MSOX) define catalysis in copper nitrite reductases.
Proc.Natl.Acad.Sci.USA, 119, 2022
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4XYJ
 | | Crystal structure of human phosphofructokinase-1 in complex with ATP and Mg, Northeast Structural Genomics Consortium Target HR9275 | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, ATP-dependent 6-phosphofructokinase, platelet type, ... | | Authors: | Forouhar, F, Webb, B.A, Szu, F.-E, Seetharaman, J, Barber, D.L, Tong, L, Northeast Structural Genomics Consortium (NESG) | | Deposit date: | 2015-02-02 | | Release date: | 2015-05-20 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Structures of human phosphofructokinase-1 and atomic basis of cancer-associated mutations.
Nature, 523, 2015
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8P16
 | | E167K RF2 on E. coli 70S release complex with UGG (Structure I) | | Descriptor: | 1,4-DIAMINOBUTANE, 16S rRNA, 23S rRNA, ... | | Authors: | Pundir, S, Larsson, D.S.D, Selmer, M, Sanyal, S. | | Deposit date: | 2023-05-11 | | Release date: | 2024-05-22 | | Method: | ELECTRON MICROSCOPY (2.77 Å) | | Cite: | The compensatory mechanism of a naturally evolved
E167K RF2 counteracting the loss of
RF1 in bacteria
To Be Published
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8T73
 | | Crystal structure of KRAS4a-R151G with bound GDP and Mg ion | | Descriptor: | GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION | | Authors: | Tran, T.H, Whitley, M.J, Dharmaiah, S, Simanshu, D.K. | | Deposit date: | 2023-06-19 | | Release date: | 2024-02-14 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Comparative analysis of KRAS4a and KRAS4b splice variants reveals distinctive structural and functional properties.
Sci Adv, 10, 2024
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6E69
 | | Ortho-substituted phenyl sulfonyl fluoride and fluorosulfate as potent elastase inhibitory fragments | | Descriptor: | 2-(fluorosulfonyl)benzene-1-sulfonic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Wolan, D.W, Woehl, J.L, Kitamura, S. | | Deposit date: | 2018-07-24 | | Release date: | 2019-07-24 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.33 Å) | | Cite: | SuFEx-enabled, agnostic discovery of covalent inhibitors of human neutrophil elastase.
Proc.Natl.Acad.Sci.USA, 116, 2019
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5ESZ
 | | Crystal Structure of Broadly Neutralizing Antibody CH04, Isolated from Donor CH0219, in Complex with Scaffolded Trimeric HIV-1 Env V1V2 Domain from the Clade AE Strain A244 | | Descriptor: | 2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase,Envelope glycoprotein gp160, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CH04 Heavy Chain, ... | | Authors: | Gorman, J, Yang, M, Kwong, P.D. | | Deposit date: | 2015-11-17 | | Release date: | 2015-12-16 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (4.191 Å) | | Cite: | Structures of HIV-1 Env V1V2 with broadly neutralizing antibodies reveal commonalities that enable vaccine design.
Nat. Struct. Mol. Biol., 23, 2016
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8T74
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8PBO
 | | Deep interactome learning for generative drug design | | Descriptor: | 3-[2-fluoranyl-4-[3-[2-fluoranyl-4-(5-methyl-1,3,4-thiadiazol-2-yl)phenoxy]propoxy]phenyl]propanoic acid, GLYCEROL, Peroxisome proliferator-activated receptor gamma, ... | | Authors: | Hakansson, M, Focht, D, Atz, K, Schneider, G. | | Deposit date: | 2023-06-09 | | Release date: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Prospective de novo drug design with deep interactome learning.
Nat Commun, 15, 2024
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5ESV
 | | Crystal Structure of Broadly Neutralizing Antibody CH03, Isolated from Donor CH0219, in Complex with Scaffolded Trimeric HIV-1 Env V1V2 Domain from the Clade C Superinfecting Strain of Donor CAP256. | | Descriptor: | 2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase,Envelope glycoprotein gp160, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Gorman, J, Yang, M, Kwong, P.D. | | Deposit date: | 2015-11-17 | | Release date: | 2015-12-16 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (3.105 Å) | | Cite: | Structures of HIV-1 Env V1V2 with broadly neutralizing antibodies reveal commonalities that enable vaccine design.
Nat.Struct.Mol.Biol., 23, 2016
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8ELN
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6V7A
 | | Crystal structure of Danio rerio histone deacetylase 6 catalytic domain 2 (CD2) complexed with NF2657 | | Descriptor: | Hdac6 protein, N-hydroxy-4-[(1-methyl-1,2-dihydro-1'H-spiro[indole-3,4'-piperidin]-1'-yl)methyl]benzamide, POTASSIUM ION, ... | | Authors: | Osko, J.D, Christianson, D.W. | | Deposit date: | 2019-12-08 | | Release date: | 2020-12-02 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.0874176 Å) | | Cite: | Spiroindoline-Capped Selective HDAC6 Inhibitors: Design, Synthesis, Structural Analysis, and Biological Evaluation.
Acs Med.Chem.Lett., 11, 2020
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5LQO
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7MYV
 | | Plasmodium falciparum HAD5/PMM | | Descriptor: | MAGNESIUM ION, Phosphomannomutase | | Authors: | Frasse, P.M, Odom John, A.R, Goldberg, D.E. | | Deposit date: | 2021-05-21 | | Release date: | 2022-03-30 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (3.51 Å) | | Cite: | Enzymatic and structural characterization of HAD5, an essential phosphomannomutase of malaria-causing parasites.
J.Biol.Chem., 298, 2022
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7N05
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7AKW
 | | Crystal structure of the viral rhodopsins chimera O1O2 | | Descriptor: | EICOSANE, RETINAL, chimera of viral rhodopsins OLPVR1 and OLPVRII | | Authors: | Kovalev, K, Zabelskii, D, Alekseev, A, Astashkin, R, Gordeliy, V. | | Deposit date: | 2020-10-02 | | Release date: | 2020-11-25 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Viral rhodopsins 1 are an unique family of light-gated cation channels.
Nat Commun, 11, 2020
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7AKY
 | | Crystal structure of the viral rhodopsin OLPVR1 in P21212 space group | | Descriptor: | (2S)-2,3-dihydroxypropyl (9Z)-hexadec-9-enoate, EICOSANE, viral rhodopsin OLPVR1 | | Authors: | Kovalev, K, Zabelskii, D, Alekseev, A, Astashkin, R, Gordeliy, V. | | Deposit date: | 2020-10-02 | | Release date: | 2020-11-25 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Viral rhodopsins 1 are an unique family of light-gated cation channels.
Nat Commun, 11, 2020
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