6FS1
 
 | | MCL1 in complex with an indole acid ligand | | Descriptor: | 1,2-ETHANEDIOL, 7-[3-[(1,5-dimethylpyrazol-3-yl)methylsulfanylmethyl]-1,5-dimethyl-pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1~{H}-indole-2-carboxylic acid, Induced myeloid leukemia cell differentiation protein Mcl-1 | | Authors: | Kasmirski, S, Hargreaves, D. | | Deposit date: | 2018-02-18 | | Release date: | 2018-12-26 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Discovery of Mcl-1-specific inhibitor AZD5991 and preclinical activity in multiple myeloma and acute myeloid leukemia.
Nat Commun, 9, 2018
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8W4U
 | | human KCNQ2-CaM in complex with PIP2 and HN37 | | Descriptor: | Calmodulin-1, Potassium voltage-gated channel subfamily KQT member 2, [(2R)-2-octanoyloxy-3-[oxidanyl-[(1R,2R,3S,4R,5R,6S)-2,3,6-tris(oxidanyl)-4,5-diphosphonooxy-cyclohexyl]oxy-phosphoryl]oxy-propyl] octanoate, ... | | Authors: | Ma, D, Li, X, Guo, J. | | Deposit date: | 2023-08-25 | | Release date: | 2023-12-13 | | Method: | ELECTRON MICROSCOPY (3.3 Å) | | Cite: | Ligand activation mechanisms of human KCNQ2 channel.
Nat Commun, 14, 2023
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7LFI
 | | MODEL OF MHC CLASS Ib H2-M3 WITH MOUSE ND1 N-TERMINAL HEPTAPEPTIDE REFINED AT 1.70 ANGSTROMS RESOLUTION | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Beta-2-microglobulin, Heptapeptide from NADH-ubiquinone oxidoreductase chain 1, ... | | Authors: | Tomchick, D.R, Deisenhofer, J, Shen, S. | | Deposit date: | 2021-01-17 | | Release date: | 2021-07-14 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structure and dynamics of major histocompatibility class Ib molecule H2-M3 complexed with mitochondrial-derived peptides.
J.Biomol.Struct.Dyn., 40, 2022
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7BER
 | | SFX structure of the MyD88 TIR domain higher-order assembly (solved, rebuilt and refined using an identical protocol to the MicroED structure of the MyD88 TIR domain higher-order assembly) | | Descriptor: | Myeloid differentiation primary response protein MyD88 | | Authors: | Clabbers, M.T.B, Holmes, S, Muusse, T.W, Vajjhala, P, Thygesen, S.J, Malde, A.K, Hunter, D.J.B, Croll, T.I, Nanson, J.D, Rahaman, M.H, Aquila, A, Hunter, M.S, Liang, M, Yoon, C.H, Zhao, J, Zatsepin, N.A, Abbey, B, Sierecki, E, Gambin, Y, Darmanin, C, Kobe, B, Xu, H, Ve, T. | | Deposit date: | 2020-12-24 | | Release date: | 2021-03-10 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | MyD88 TIR domain higher-order assembly interactions revealed by microcrystal electron diffraction and serial femtosecond crystallography.
Nat Commun, 12, 2021
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8QHM
 | | DNA mimic Foldamer with sticky ends | | Descriptor: | DNA mimic Foldamer | | Authors: | Deepak, D, Loos, M, Huc, I. | | Deposit date: | 2023-09-08 | | Release date: | 2023-10-11 | | Last modified: | 2024-09-04 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Enhancing the Features of DNA Mimic Foldamers for Structural Investigations.
Chemistry, 30, 2024
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8QFF
 | | Cryogenic crystal structure of the Photoactivated Adenylate Cyclase OaPAC with ATP bound | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, FLAVIN MONONUCLEOTIDE, Family 3 adenylate cyclase, ... | | Authors: | Chretien, A, Nagel, M.F, Botha, S, de Wijn, R, Brings, L, Doerner, K, Han, H, C.P.Koliyadu, J, Letrun, R, Round, A, Sato, T, Schmidt, C, Secareanu, R, von Stetten, D, Vakili, M, Wrona, A, Bean, R, Mancuso, A, Schulz, J, R.Pearson, A, Kottke, T, Lorenzen, K, Schubert, R. | | Deposit date: | 2023-09-11 | | Release date: | 2023-11-01 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Light-induced Trp in /Met out Switching During BLUF Domain Activation in ATP-bound Photoactivatable Adenylate Cyclase OaPAC.
J.Mol.Biol., 436, 2024
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7LFJ
 | | MODEL OF MHC CLASS Ib H2-M3 WITH MOUSE ND1 N-TERMINAL HEPTAPEPTIDE, ALA MUTANT, REFINED AT 1.70 ANGSTROMS RESOLUTION | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Beta-2-microglobulin, Heptapeptide from NADH-ubiquinone oxidoreductase chain 1, ... | | Authors: | Tomchick, D.R, Deisenhofer, J, Shen, S. | | Deposit date: | 2021-01-17 | | Release date: | 2021-07-14 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structure and dynamics of major histocompatibility class Ib molecule H2-M3 complexed with mitochondrial-derived peptides.
J.Biomol.Struct.Dyn., 40, 2022
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8QFG
 | | Cryogenic crystal structure of the Photoactivated Adenylate Cyclase OaPAC after 5 seconds of blue light illumination | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, FLAVIN MONONUCLEOTIDE, Family 3 adenylate cyclase, ... | | Authors: | Chretien, A, Nagel, M.F, Botha, S, de Wijn, R, Brings, L, Doerner, K, Han, H, C.P.Koliyadu, J, Letrun, R, Round, A, Sato, T, Schmidt, C, Secareanu, R, von Stetten, D, Vakili, M, Wrona, A, Bean, R, Mancuso, A, Schulz, J, R.Pearson, A, Kottke, T, Lorenzen, K, Schubert, R. | | Deposit date: | 2023-09-04 | | Release date: | 2023-11-01 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Light-induced Trp in /Met out Switching During BLUF Domain Activation in ATP-bound Photoactivatable Adenylate Cyclase OaPAC.
J.Mol.Biol., 436, 2024
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8QFE
 | | Cryogenic crystal structure of the Photoactivated Adenylate Cyclase OaPAC | | Descriptor: | FLAVIN MONONUCLEOTIDE, Family 3 adenylate cyclase, MAGNESIUM ION | | Authors: | Chretien, A, Nagel, M.F, Botha, S, de Wijn, R, Brings, L, Doerner, K, Han, H, Koliyadu, J, Letrun, R, Round, A, Sato, T, Schmidt, C, Secareanu, R, von Stetten, D, Vakili, M, Wrona, A, Bean, R, Mancuso, A, Schulz, J, Pearson, A, Kottke, T, Lorenzen, K, Schubert, R. | | Deposit date: | 2023-09-04 | | Release date: | 2023-11-01 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Light-induced Trp in /Met out Switching During BLUF Domain Activation in ATP-bound Photoactivatable Adenylate Cyclase OaPAC.
J.Mol.Biol., 436, 2024
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7QW3
 | | R396W mutant of the vanadium-dependent bromoperoxidase from Corallina pilulifera in complex with Br ion. | | Descriptor: | BROMIDE ION, CALCIUM ION, GLYCEROL, ... | | Authors: | Isupov, M.N, Mitchell, D, Littelchild, J.A, Garcia-Rodriguez, E. | | Deposit date: | 2022-01-24 | | Release date: | 2023-02-01 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | R396W mutant of the vanadium-dependent bromoperoxidase from Corallina pilulifera
To Be Published
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6T2R
 | | Prominent members of the human gut microbiota express endo-acting O-glycanases to initiate mucin breakdown | | Descriptor: | Beta-glycosidase, SULFATE ION | | Authors: | Crouch, L.I, Liberato, M.V, Ubranowicz, P.A, Basle, A, Lamb, C.A, Cooke, K, Doona, M, Needham, S, Brady, R.R, Berrington, J.E, Madubic, K, Chater, P, Zhang, F, Linhardt, R.J, Spence, D.I.R, Bolam, D.N. | | Deposit date: | 2019-10-09 | | Release date: | 2020-07-08 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Prominent members of the human gut microbiota express endo-acting O-glycanases to initiate mucin breakdown.
Nat Commun, 11, 2020
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6PQ0
 | | LCP-embedded Proteinase K treated with MPD | | Descriptor: | CALCIUM ION, Proteinase K | | Authors: | Bu, G, Zhu, L, Jing, L, Shi, D, Gonen, T, Liu, W, Nannenga, B.L. | | Deposit date: | 2019-07-08 | | Release date: | 2020-08-05 | | Last modified: | 2023-10-11 | | Method: | ELECTRON CRYSTALLOGRAPHY (2 Å) | | Cite: | Structure Determination from Lipidic Cubic Phase Embedded Microcrystals by MicroED.
Structure, 28, 2020
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8QFH
 | | Room temperature crystal structure of the Photoactivated Adenylate Cyclase OaPAC with ATP bound | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, FLAVIN MONONUCLEOTIDE, Family 3 adenylate cyclase, ... | | Authors: | Chretien, A, Nagel, M.F, Botha, S, de Wijn, R, Brings, L, Doerner, K, Han, H, C.P.Koliyadu, J, Letrun, R, Round, A, Sato, T, Schmidt, C, Secareanu, R, von Stetten, D, Vakili, M, Wrona, A, Bean, R, Mancuso, A, Schulz, J, R.Pearson, A, Kottke, T, Lorenzen, K, Schubert, R. | | Deposit date: | 2023-09-04 | | Release date: | 2023-11-01 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Light-induced Trp in /Met out Switching During BLUF Domain Activation in ATP-bound Photoactivatable Adenylate Cyclase OaPAC.
J.Mol.Biol., 436, 2024
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4WXE
 | | CRYSTAL STRUCTURE OF A LACI REGULATOR FROM LACTOBACILLUS CASEI (LSEI_2103, TARGET EFI-512911) WITH BOUND TRIS | | Descriptor: | 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, ... | | 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: | 2014-11-13 | | Release date: | 2014-11-26 | | Last modified: | 2015-10-07 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | CRYSTAL STRUCTURE OF A LACI REGULATOR FROM LACTOBACILLUS CASEI (LSEI_2103, TARGET EFI-512911) WITH BOUND TRIS
To be published
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7QVW
 | | R396W mutant of the vanadium-dependent bromoperoxidase from Corallina pilulifera | | Descriptor: | CALCIUM ION, GLYCEROL, PHOSPHATE ION, ... | | Authors: | Isupov, M.N, Mitchell, D, Littelchild, J.A, Garcia-Rodriguez, E. | | Deposit date: | 2022-01-23 | | Release date: | 2023-02-01 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.922 Å) | | Cite: | R396W mutant of the vanadium-dependent bromoperoxidase from Corallina pilulifera
To Be Published
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8QFJ
 | | Room temperature crystal structure of the Photoactivated Adenylate Cyclase OaPAC after blue light excitation at 2.3 us delay | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, FLAVIN MONONUCLEOTIDE, Family 3 adenylate cyclase, ... | | Authors: | Chretien, A, Nagel, M.F, Botha, S, de Wijn, R, Brings, L, Doerner, K, Han, H, C.P.Koliyadu, J, Letrun, R, Round, A, Sato, T, Schmidt, C, Secareanu, R, von Stetten, D, Vakili, M, Wrona, A, Bean, R, Mancuso, A, Schulz, J, R.Pearson, A, Kottke, T, Lorenzen, K, Schubert, R. | | Deposit date: | 2023-09-04 | | Release date: | 2023-11-01 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Light-induced Trp in /Met out Switching During BLUF Domain Activation in ATP-bound Photoactivatable Adenylate Cyclase OaPAC.
J.Mol.Biol., 436, 2024
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8QFI
 | | Room temperature crystal structure of the Photoactivated Adenylate Cyclase OaPAC after blue light excitation at 1.8 us delay | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, FLAVIN MONONUCLEOTIDE, Family 3 adenylate cyclase, ... | | Authors: | Chretien, A, Nagel, M.F, Botha, S, de Wijn, R, Brings, L, Doerner, K, Han, H, C.P.Koliyadu, J, Letrun, R, Sato, T, Round, A, Schmidt, C, Secareanu, R, von Stetten, D, Vakili, M, Wrona, A, Bean, R, Mancuso, A, Schulz, J, R.Pearson, A, Kottke, T, Lorenzen, K, Schubert, R. | | Deposit date: | 2023-09-04 | | Release date: | 2023-11-01 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Light-induced Trp in /Met out Switching During BLUF Domain Activation in ATP-bound Photoactivatable Adenylate Cyclase OaPAC.
J.Mol.Biol., 436, 2024
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7QWI
 | | Vanadate complex of the vanadium-dependent bromoperoxidase from Corallina pilulifera | | Descriptor: | 1,2-ETHANEDIOL, BROMIDE ION, CALCIUM ION, ... | | Authors: | Isupov, M.N, Mitchell, D, Littelchild, J.A, Garcia-Rodriguez, E. | | Deposit date: | 2022-01-25 | | Release date: | 2023-02-01 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | R396W mutant of the vanadium-dependent bromoperoxidase from Corallina pilulifera
To Be Published
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8W4O
 | | Structure of PSII-FCPII-G/H complex in the PSII-FCPII supercomplex from Cyclotella meneghiniana | | Descriptor: | (1~{R})-3,5,5-trimethyl-4-[(1~{E},3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E})-3,7,12,16-tetramethyl-18-[(4~{R})-2,6,6-trimethyl-4-oxidanyl-cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15-octaen-17-ynyl]cyclohex-3-en-1-ol, (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, ... | | Authors: | Shen, L.L, Li, Z.H, Shen, J.R, Wang, W.D. | | Deposit date: | 2023-08-24 | | Release date: | 2023-12-20 | | Method: | ELECTRON MICROSCOPY (3.23 Å) | | Cite: | Structural insights into photosystem II supercomplex and trimeric FCP antennae of a centric diatom Cyclotella meneghiniana.
Nat Commun, 14, 2023
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8QPC
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4X20
 | | Discovery of cytotoxic Dolastatin 10 analogs with N-terminal modifications | | Descriptor: | 2-methyl-L-prolyl-N-[(3R,4S,5S)-1-{(2S)-2-[(1R,2R)-3-{[(1S)-1-carboxy-2-phenylethyl]amino}-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl}-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-L-valinamide, GUANOSINE-5'-DIPHOSPHATE, GUANOSINE-5'-TRIPHOSPHATE, ... | | Authors: | Parris, K.D. | | Deposit date: | 2014-11-25 | | Release date: | 2015-03-25 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (3.5 Å) | | Cite: | Discovery of cytotoxic dolastatin 10 analogues with N-terminal modifications.
J.Med.Chem., 57, 2014
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8QLQ
 | | Human MST3 (STK24) kinase in complex with macrocyclic inhibitor JA310 | | Descriptor: | 1,2-ETHANEDIOL, Serine/threonine-protein kinase 24, macrocyclic inhibitor | | Authors: | Balourdas, D.I, Amrhein, J.A, Hanke, T, Knapp, S, Joerger, A.C, Structural Genomics Consortium (SGC) | | Deposit date: | 2023-09-20 | | Release date: | 2023-11-08 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (1.64 Å) | | Cite: | Synthesis of Pyrazole-Based Macrocycles Leads to a Highly Selective Inhibitor for MST3.
J.Med.Chem., 67, 2024
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7F6Z
 | | Complex Structure of antibody BD-503 and RBD-501Y.V2 of COVID-19 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Heavy Chain of BD-503, Light Chain of BD-503, ... | | Authors: | Xu, H, Wang, B, Zhao, T.N, Su, X.D. | | Deposit date: | 2021-06-26 | | Release date: | 2022-06-29 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Structure-based analyses of neutralization antibodies interacting with naturally occurring SARS-CoV-2 RBD variants.
Cell Res., 31, 2021
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6PRH
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8D6M
 | | Nanorana parkeri saxiphilin:STX (co-crystal) | | Descriptor: | PENTAETHYLENE GLYCOL, Saxiphilin, [(3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-3a,4,9,10-tetrahydro-3H,8H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate | | Authors: | Zakrzewska, S, Chen, Z, Minor, D.L. | | Deposit date: | 2022-06-06 | | Release date: | 2022-11-02 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Definition of a saxitoxin (STX) binding code enables discovery and characterization of the anuran saxiphilin family.
Proc.Natl.Acad.Sci.USA, 119, 2022
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