9ATH
 
 | | Crystal structure of MERS 3CL protease in complex with a methylbicyclo[2.2.1]heptene 2-pyrrolidone inhibitor | | Descriptor: | (1R,2S)-2-{[N-({[(2S)-1-{[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-yl]methyl}-5-oxopyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-2-{[N-({[(2S)-1-{[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-yl]methyl}-5-oxopyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase nsp5 | | Authors: | Liu, L, Lovell, S, Battaile, K.P, Dampalla, C.S, Groutas, W.C. | | Deposit date: | 2024-02-26 | | Release date: | 2024-07-10 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Structure-Guided Design of Potent Coronavirus Inhibitors with a 2-Pyrrolidone Scaffold: Biochemical, Crystallographic, and Virological Studies.
J.Med.Chem., 67, 2024
|
|
6ZKN
 | | Complex I inhibited by rotenone, open3 | | Descriptor: | (2R,6aS,12aS)-8,9-dimethoxy-2-(prop-1-en-2-yl)-1,2,12,12a-tetrahydrofuro[2',3':7,8][1]benzopyrano[2,3-c][1]benzopyran-6(6aH)-one, 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1,2-Distearoyl-sn-glycerophosphoethanolamine, ... | | Authors: | Kampjut, D, Sazanov, L.A. | | Deposit date: | 2020-06-30 | | Release date: | 2020-10-07 | | Last modified: | 2025-04-09 | | Method: | ELECTRON MICROSCOPY (2.9 Å) | | Cite: | The coupling mechanism of mammalian respiratory complex I.
Science, 370, 2020
|
|
5E0J
 | | 1.20 A resolution structure of Norovirus 3CL protease in complex with a triazole-based macrocyclic (21-mer) inhibitor | | Descriptor: | (phenylmethyl) ~{N}-[(12~{S},15~{S},18~{S})-15-(cyclohexylmethyl)-12-(hydroxymethyl)-9,14,17-tris(oxidanylidene)-1,8,13,16,21,22-hexazabicyclo[18.2.1]tricosa-20(23),21-dien-18-yl]carbamate, CHLORIDE ION, Norovirus 3C-like protease | | Authors: | Lovell, S, Battaile, K.P, Mehzabeen, N, Weerawarna, P.M, Kim, Y, Kankanamalage, A.C.G, Damalanka, V.C, Lushington, G.H, Alliston, K.R, Chang, K.-O, Groutas, W.C. | | Deposit date: | 2015-09-28 | | Release date: | 2016-05-04 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Structure-based design and synthesis of triazole-based macrocyclic inhibitors of norovirus protease: Structural, biochemical, spectroscopic, and antiviral studies.
Eur.J.Med.Chem., 119, 2016
|
|
6EPM
 | | Ras guanine nucleotide exchange factor SOS1 (Rem-cdc25) in complex with KRAS(G12C) and fragment screening hit F1 | | Descriptor: | (1-phenyl-5,6-dihydro-4~{H}-cyclopenta[c]pyrazol-3-yl)methanamine, GLYCEROL, GTPase KRas, ... | | Authors: | Hillig, R.C, Moosmayer, D, Hilpmann, A, Bader, B, Schroeder, J, Wortmann, L, Sautier, B, Kahmann, J, Wegener, D, Briem, H, Petersen, K, Badock, V. | | Deposit date: | 2017-10-12 | | Release date: | 2019-02-06 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Discovery of potent SOS1 inhibitors that block RAS activation via disruption of the RAS-SOS1 interaction.
Proc. Natl. Acad. Sci. U.S.A., 116, 2019
|
|
8V8V
 | | PI3Ka H1047R co-crystal structure with inhibitor in cryptic pocket near H1047R (compound 7). | | 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, 2-[[(1~{R})-1-(7-methyl-4-oxidanylidene-2-piperidin-1-yl-3~{H}-pyrido[1,2-a]pyrimidin-9-yl)ethyl]amino]benzoic acid, Phosphatidylinositol 3-kinase regulatory subunit alpha, ... | | Authors: | Gunn, R.J, Lawson, J.D. | | Deposit date: | 2023-12-06 | | Release date: | 2024-03-20 | | Last modified: | 2024-12-25 | | Method: | X-RAY DIFFRACTION (2.61 Å) | | Cite: | Discovery of Pyridopyrimidinones that Selectively Inhibit the H1047R PI3K alpha Mutant Protein.
J.Med.Chem., 67, 2024
|
|
8J4X
 | |
6FMP
 | | Keap1 - peptide complex | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, ACY-ASP-GLU-GLU-THR-GLY-GLU-PHE, ... | | Authors: | Talapatra, S.K, Kozielski, F, Wells, G, Georgakopoulos, N.D. | | Deposit date: | 2018-02-01 | | Release date: | 2018-08-08 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.92 Å) | | Cite: | Modified Peptide Inhibitors of the Keap1-Nrf2 Protein-Protein Interaction Incorporating Unnatural Amino Acids.
Chembiochem, 19, 2018
|
|
6FOI
 | | Human Cys57/156Ala superoxide dismutase-1 (SOD1), as isolated. | | Descriptor: | SULFATE ION, Superoxide dismutase [Cu-Zn], ZINC ION | | Authors: | Wright, G.S.A, Sala, F.A, Antonyuk, S.V, Garratt, R.C, Hasnain, S.S. | | Deposit date: | 2018-02-07 | | Release date: | 2019-01-30 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Molecular recognition and maturation of SOD1 by its evolutionarily destabilised cognate chaperone hCCS.
Plos Biol., 17, 2019
|
|
6FQE
 | | Phosphotriesterase PTE_A53_4 | | Descriptor: | (4~{S},6~{R})-2,2,6-trimethyl-1,3-dioxan-4-ol, DI(HYDROXYETHYL)ETHER, FORMIC ACID, ... | | Authors: | Dym, O, Aggarwal, N, Albeck, S, Unger, T, Hamer Rogotner, S, Silman, I, Leader, H, Ashani, Y, Goldsmith, M, Greisen, P, Tawfik, D, Sussman, L.J. | | Deposit date: | 2018-02-14 | | Release date: | 2019-03-13 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Phosphotriesterase
PTE_A53_4
To Be Published
|
|
3D03
 | | 1.9A structure of Glycerophoshphodiesterase (GpdQ) from Enterobacter aerogenes | | Descriptor: | COBALT (II) ION, Phosphohydrolase | | Authors: | Hadler, K.S, Tanifum, E, Yip, S.H.-C, Miti, N, Guddat, L.W, Jackson, C.J, Gahan, L.R, Carr, P.D, Nguyen, K, Ollis, D.L, Hengge, A.C, Larrabee, J.A, Schenk, G. | | Deposit date: | 2008-04-30 | | Release date: | 2008-10-14 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Substrate-promoted formation of a catalytically competent binuclear center and regulation of reactivity in a glycerophosphodiesterase from Enterobacter aerogenes.
J.Am.Chem.Soc., 130, 2008
|
|
5WHK
 | | Crystal structure of Fab fragment of antibody DX-2507 bound to FcRn-B2M | | Descriptor: | 1,2-ETHANEDIOL, 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, Beta-2-microglobulin, ... | | Authors: | Edwards, T.E, Clifton, M.C, Nixon, A.E, Kenniston, J.A. | | Deposit date: | 2017-07-17 | | Release date: | 2017-09-06 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structural basis for pH-insensitive inhibition of immunoglobulin G recycling by an anti-neonatal Fc receptor antibody.
J. Biol. Chem., 292, 2017
|
|
8XLS
 | | PSI-FCPI of the diatom Thalassiosira pseudonana CCMP1335 | | Descriptor: | (3S,3'R,5R,6S,7cis)-7',8'-didehydro-5,6-dihydro-5,6-epoxy-beta,beta-carotene-3,3'-diol, (3S,3'S,5R,5'R,6S,6'R,8'R)-3,5'-dihydroxy-8-oxo-6',7'-didehydro-5,5',6,6',7,8-hexahydro-5,6-epoxy-beta,beta-caroten-3'- yl acetate, 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, ... | | Authors: | Kato, K, Nakajima, Y, Shen, J.R, Nagao, R. | | Deposit date: | 2023-12-26 | | Release date: | 2024-10-30 | | Last modified: | 2024-11-27 | | Method: | ELECTRON MICROSCOPY (2.3 Å) | | Cite: | Structural basis for molecular assembly of fucoxanthin chlorophyll a / c -binding proteins in a diatom photosystem I supercomplex.
Elife, 13, 2024
|
|
5CMR
 | | Crystal Structure of Linker-Mediated Zn-bound Human H-Ferritin variant 122H-delta C-star | | Descriptor: | Ferritin heavy chain, N,N'-dihydroxybenzene-1,4-dicarboxamide, SODIUM ION, ... | | Authors: | Sontz, P.A, Bailey, J.B, Ahn, S, Tezcan, F.A. | | Deposit date: | 2015-07-17 | | Release date: | 2015-09-09 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (3.792 Å) | | Cite: | A Metal Organic Framework with Spherical Protein Nodes: Rational Chemical Design of 3D Protein Crystals.
J.Am.Chem.Soc., 137, 2015
|
|
5IU7
 | | Crystal structure of stabilized A2A adenosine receptor A2AR-StaR2-bRIL in complex with compound 12c at 1.9A resolution | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, (2S)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 2-(furan-2-yl)-N~5~-[2-(4-phenylpiperidin-1-yl)ethyl][1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine, ... | | Authors: | Segala, E, Guo, D, Cheng, R.K.Y, Bortolato, A, Deflorian, F, Dore, A.S, Errey, J.C, Heitman, L.H, Ijzerman, A.P, Marshall, F.H, Cooke, R.M. | | Deposit date: | 2016-03-17 | | Release date: | 2016-06-29 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Controlling the Dissociation of Ligands from the Adenosine A2A Receptor through Modulation of Salt Bridge Strength.
J.Med.Chem., 59, 2016
|
|
8TKF
 | | Human Type 3 IP3 Receptor - Activated State (+IP3/ATP/JD Ca2+) | | Descriptor: | 1,2-DIOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, ADENOSINE-5'-TRIPHOSPHATE, CALCIUM ION, ... | | Authors: | Paknejad, N, Sapuru, V, Hite, R.K. | | Deposit date: | 2023-07-25 | | Release date: | 2023-11-08 | | Last modified: | 2024-10-30 | | Method: | ELECTRON MICROSCOPY (3.2 Å) | | Cite: | Structural titration reveals Ca 2+ -dependent conformational landscape of the IP 3 receptor.
Nat Commun, 14, 2023
|
|
8TKG
 | | Human Type 3 IP3 Receptor - Resting State (+IP3/ATP) | | Descriptor: | 1,2-DIOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, ADENOSINE-5'-TRIPHOSPHATE, CALCIUM ION, ... | | Authors: | Paknejad, N, Sapuru, V, Hite, R.K. | | Deposit date: | 2023-07-25 | | Release date: | 2023-11-08 | | Last modified: | 2024-10-16 | | Method: | ELECTRON MICROSCOPY (2.5 Å) | | Cite: | Structural titration reveals Ca 2+ -dependent conformational landscape of the IP 3 receptor.
Nat Commun, 14, 2023
|
|
8TK8
 | | Human Type 3 IP3 Receptor - Resting State (+IP3/ATP) | | Descriptor: | 1,2-DIOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, ADENOSINE-5'-TRIPHOSPHATE, D-MYO-INOSITOL-1,4,5-TRIPHOSPHATE, ... | | Authors: | Paknejad, N, Sapuru, V, Hite, R.K. | | Deposit date: | 2023-07-25 | | Release date: | 2023-11-08 | | Last modified: | 2024-11-13 | | Method: | ELECTRON MICROSCOPY (2.7 Å) | | Cite: | Structural titration reveals Ca 2+ -dependent conformational landscape of the IP 3 receptor.
Nat Commun, 14, 2023
|
|
1NF7
 | |
6MAO
 | |
3I6R
 | | Plasmodium falciparum dihydroorotate dehydrogenase bound with triazolopyrimidine-based inhibitor DSM74 | | Descriptor: | 5-methyl-N-[4-(trifluoromethyl)phenyl][1,2,4]triazolo[1,5-a]pyrimidin-7-amine, Dihydroorotate dehydrogenase homolog, mitochondrial, ... | | Authors: | Deng, X, Phillips, M.A. | | Deposit date: | 2009-07-07 | | Release date: | 2009-07-28 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structural plasticity of malaria dihydroorotate dehydrogenase allows selective binding of diverse chemical scaffolds.
J.Biol.Chem., 284, 2009
|
|
9FJ4
 | | Structure of ubiquitin bound to coiled coil-UIM form 1 | | Descriptor: | 3-[1-(2-oxidanylideneethyl)-1,2,3-triazol-4-yl]propanal, GLU-GLN-GLU-ILE-GLU-GLU-LEU-GLU-ILE-GLU-ILE-ALA-ILE-LEU-LEU-SER-GLU-ILE-GLU-GLY, LYS-GLN-LYS-ILE-ALA-ALA-LEU-LYS-TYR-LYS-ILE-ALA-ALA-LEU-LYS-GLN-LYS-ILE-GLN, ... | | Authors: | Paredes Vergara, P, Huang, D.T. | | Deposit date: | 2024-05-30 | | Release date: | 2024-09-18 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | An engineered ubiquitin binding coiled coil peptide.
Chem Sci, 15, 2024
|
|
5Y5K
 | | Time-resolved SFX structure of cytochrome P450nor : 20 ms after photo-irradiation of caged NO in the absence of NADH (NO-bound state), light data | | Descriptor: | NADP nitrous oxide-forming nitric oxide reductase, NITRIC OXIDE, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Tosha, T, Nomura, T, Nishida, T, Saeki, N, Okubayashi, K, Yamagiwa, R, Sugahara, M, Nakane, T, Yamashita, K, Hirata, K, Ueno, G, Kimura, T, Hisano, T, Muramoto, K, Sawai, H, Takeda, H, Mizohata, E, Yamashita, A, Kanematsu, Y, Takano, Y, Nango, E, Tanaka, R, Nureki, O, Ikemoto, Y, Murakami, H, Owada, S, Tono, K, Yabashi, M, Yamamoto, M, Ago, H, Iwata, S, Sugimoto, H, Shiro, Y, Kubo, M. | | Deposit date: | 2017-08-09 | | Release date: | 2017-12-06 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Capturing an initial intermediate during the P450nor enzymatic reaction using time-resolved XFEL crystallography and caged-substrate.
Nat Commun, 8, 2017
|
|
6DBZ
 | | Crystal structure of Nudix 1 from Arabidopsis thaliana complexed with isopentenyl diphosphate | | Descriptor: | ISOPENTYL PYROPHOSPHATE, MAGNESIUM ION, Nudix hydrolase 1 | | Authors: | Noel, J.P, Thomas, S.T, Dudareva, N, Henry, L.K. | | Deposit date: | 2018-05-03 | | Release date: | 2018-09-19 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Contribution of isopentenyl phosphate to plant terpenoid metabolism.
Nat Plants, 4, 2018
|
|
6FNM
 | | Crystal Structure of Ephrin B4 (EphB4) Receptor Protein Kinase with Dasatinib | | Descriptor: | Ephrin type-B receptor 4, N-(2-CHLORO-6-METHYLPHENYL)-2-({6-[4-(2-HYDROXYETHYL)PIPERAZIN-1-YL]-2-METHYLPYRIMIDIN-4-YL}AMINO)-1,3-THIAZOLE-5-CARBOXAMIDE | | Authors: | Kudlinzki, D, Troester, A, Witt, K, Linhard, V.L, Saxena, K, Schwalbe, H. | | Deposit date: | 2018-02-04 | | Release date: | 2018-08-08 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.157 Å) | | Cite: | NVP-BHG712: Effects of Regioisomers on the Affinity and Selectivity toward the EPHrin Family.
ChemMedChem, 13, 2018
|
|
5YAA
 | | Crystal structure of Marf1 NYN domain from Mus musculus | | Descriptor: | GLYCEROL, Meiosis regulator and mRNA stability factor 1 | | Authors: | Yao, Q.Q, Wu, B.X, Ma, J.B. | | Deposit date: | 2017-08-31 | | Release date: | 2018-10-03 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Ribonuclease activity of MARF1 controls oocyte RNA homeostasis and genome integrity in mice.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
|
|
