8T6E
 
 | | Crystal structure of T33-28.3: Deep-learning sequence design of co-assembling tetrahedron protein nanoparticles | | Descriptor: | T33-28.3: A, T33-28.3: B | | Authors: | Bera, A.K, de Haas, R.J, Kang, A, Sankaran, B, King, N.P. | | Deposit date: | 2023-06-15 | | Release date: | 2024-04-24 | | Method: | X-RAY DIFFRACTION (2.48 Å) | | Cite: | Rapid and automated design of two-component protein nanomaterials using ProteinMPNN.
Proc.Natl.Acad.Sci.USA, 121, 2024
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8T6C
 | | Crystal structure of T33-18.2: Deep-learning sequence design of co-assembling tetrahedron protein nanoparticles | | Descriptor: | T33-18.2 : A, T33-18.2 : B | | Authors: | Bera, A.K, de Haas, R.J, Kang, A, Sankaran, B, King, N.P. | | Deposit date: | 2023-06-15 | | Release date: | 2024-04-24 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | Rapid and automated design of two-component protein nanomaterials using ProteinMPNN.
Proc.Natl.Acad.Sci.USA, 121, 2024
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8T6N
 | | Crystal structure of T33-27.1: Deep-learning sequence design of co-assembling tetrahedron protein nanoparticles | | Descriptor: | T33-27.1 : A, T33-27.1 : B | | Authors: | Bera, A.K, de Haas, R.J, Kang, A, Sankaran, B, King, N.P. | | Deposit date: | 2023-06-16 | | Release date: | 2024-04-24 | | Method: | X-RAY DIFFRACTION (3.63 Å) | | Cite: | Rapid and automated design of two-component protein nanomaterials using ProteinMPNN.
Proc.Natl.Acad.Sci.USA, 121, 2024
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5HD4
 | | Dissecting Therapeutic Resistance to ERK Inhibition Rat Wild Type SCH772984 in complex with (3R)-1-(2-oxo-2-{4-[4-(pyrimidin-2-yl)phenyl]piperazin-1-yl}ethyl)-N-[3-(pyridin-4-yl)-2H-indazol-5-yl]pyrrolidine-3-carboxamide | | Descriptor: | (3R)-1-(2-oxo-2-{4-[4-(pyrimidin-2-yl)phenyl]piperazin-1-yl}ethyl)-N-[3-(pyridin-4-yl)-2H-indazol-5-yl]pyrrolidine-3-carboxamide, DIMETHYL SULFOXIDE, Mitogen-activated protein kinase 1, ... | | Authors: | Jha, S, Morris, E.J, Hruza, A, Mansueto, M.S, Schroeder, G, Arbanas, J, McMasters, D, Restaino, C.R, Dayananth, R, Black, S, Elsen, N.L, Mannarino, A, Cooper, A, Fawell, S, Zawel, L, Jayaraman, L, Samatar, A.A. | | Deposit date: | 2016-01-04 | | Release date: | 2016-02-24 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Dissecting Therapeutic Resistance to ERK Inhibition.
Mol.Cancer Ther., 15, 2016
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4FTG
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361D
 | | CRYSTAL STRUCTURE OF DOMAIN E OF THERMUS FLAVUS 5S RRNA: A HELICAL RNA-STRUCTURE INCLUDING A TETRALOOP | | Descriptor: | RNA (5'-R(*CP*UP*GP*GP*GP*CP*GP*GP*GP*CP*GP*AP*CP*CP*GP*CP*C P*UP*GP*G)-3') | | Authors: | Perbandt, M, Nolte, A, Lorenz, S, Erdmann, V.A, Betzel, C. | | Deposit date: | 1997-11-10 | | Release date: | 1998-07-01 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Crystal structure of domain E of Thermus flavus 5S rRNA: a helical RNA structure including a hairpin loop.
FEBS Lett., 429, 1998
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3A3Z
 | | Crystal structure of the human VDR ligand binding domain bound to the synthetic agonist compound 2alpha-methyl-AMCR277A(C23S) | | Descriptor: | (1S,2S,3R,5Z,7E,14beta,17alpha)-17-[(2S,4S)-4-(2-hydroxy-2-methylpropyl)-2-methyltetrahydrofuran-2-yl]-2-methyl-9,10-secoandrosta-5,7,10-triene-1,3-diol, SULFATE ION, Vitamin D3 receptor | | Authors: | Sato, Y, Antony, P, Huet, T, Sigueiro, R, Rochel, N, Moras, D, Structural Proteomics in Europe 2 (SPINE-2) | | Deposit date: | 2009-06-25 | | Release date: | 2010-02-02 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | Structure-function relationships and crystal structures of the vitamin D receptor bound 2 alpha-methyl-(20S,23S)- and 2 alpha-methyl-(20S,23R)-epoxymethano-1 alpha,25-dihydroxyvitamin D3
J.Med.Chem., 53, 2010
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3A7C
 | | Crystal structure of TLR2-PE-DTPA complex | | Descriptor: | (10S,13R)-3-{2-[{2-[bis(carboxymethyl)amino]ethyl}(carboxymethyl)amino]ethyl}-10-hydroxy-5,16-dioxo-13-(tetradecanoyloxy)-9,11,15-trioxa-3,6-diaza-10-phosphanonacosan-1-oic acid 10-oxide, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Kang, J.Y, Jin, M.S, Lee, J.-O. | | Deposit date: | 2009-09-20 | | Release date: | 2009-11-24 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Recognition of lipopeptide patterns by Toll-like receptor 2-Toll-like receptor 6 heterodimer
Immunity, 31, 2009
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6JXK
 | | Rb+-bound E2-MgF state of the gastric proton pump (Wild-type) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CHOLESTEROL, MAGNESIUM ION, ... | | Authors: | Abe, K, Irie, K, Yamamoto, K. | | Deposit date: | 2019-04-23 | | Release date: | 2019-08-14 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (4.3 Å) | | Cite: | A single K + -binding site in the crystal structure of the gastric proton pump.
Elife, 8, 2019
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3A2J
 | | Crystal structure of the human vitamin D receptor (H305F/H397F) ligand binding domain complexed with TEI-9647 | | Descriptor: | (1S,3R,5Z,7E,20S,23S)-1,3-dihydroxy-23,26-epoxy-9,10-secocholesta-5,7,10,25(27)-tetraen-26-one, Vitamin D3 receptor | | Authors: | Kakuda, S, Takimoto-Kamimura, M. | | Deposit date: | 2009-05-20 | | Release date: | 2010-05-26 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Structural basis of the histidine-mediated vitamin D receptor agonistic and antagonistic mechanisms of (23S)-25-dehydro-1alpha-hydroxyvitamin D(3)-26,23-lactone
Acta Crystallogr.,Sect.D, 66, 2010
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1JTQ
 | | E. coli TS Complex with dUMP and the Pyrrolo(2,3-d)pyrimidine-based Antifolate LY341770 | | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 2-{4-[2-(2-AMINO-4-OXO-4,7-DIHYDRO-3H-PYRROLO[2,3-D]PYRIMIDIN-5-YL)-ETHYL]-BENZOYLAMINO}-4-(2H-TETRAZOL-5-YL)-BUTYRIC ACID, THYMIDYLATE SYNTHASE | | Authors: | Sayre, P.H, Finer-Moore, J.S, Fritz, T.A, Biermann, D, Gates, S.B, MacKellar, W.C, Patel, V.F, Stroud, R.M. | | Deposit date: | 2001-08-21 | | Release date: | 2001-09-19 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Multi-targeted antifolates aimed at avoiding drug resistance form covalent closed inhibitory complexes with human and Escherichia coli thymidylate synthases.
J.Mol.Biol., 313, 2001
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3A2H
 | | Crystal structure of the rat vitamin D receptor ligand binding domain complexed with TEI-9647 and a synthetic peptide containing the NR2 box of DRIP 205 | | Descriptor: | (1S,3R,5Z,7E,20S,23S)-1,3-dihydroxy-23,26-epoxy-9,10-secocholesta-5,7,10,25(27)-tetraen-26-one, Mediator of RNA polymerase II transcription subunit 1 peptide, Vitamin D3 receptor | | Authors: | Kakuda, S, Takimoto-Kamimura, M. | | Deposit date: | 2009-05-20 | | Release date: | 2010-05-26 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structural basis of the histidine-mediated vitamin D receptor agonistic and antagonistic mechanisms of (23S)-25-dehydro-1alpha-hydroxyvitamin D(3)-26,23-lactone
Acta Crystallogr.,Sect.D, 66, 2010
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6ZH7
 | | Crystal structure of fatty acid photodecarboxylase in the dark state determined by serial femtosecond crystallography at room temperature | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, Fatty acid photodecarboxylase, chloroplastic, ... | | Authors: | Hadjidemetriou, K, Coquelle, N, Weik, M, Schlichting, I, Barends, T.R.M, Colletier, J.P. | | Deposit date: | 2020-06-21 | | Release date: | 2021-04-14 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Mechanism and dynamics of fatty acid photodecarboxylase.
Science, 372, 2021
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3ABM
 | | Bovine heart cytochrome c oxidase at the fully oxidized state (200-s X-ray exposure dataset) | | Descriptor: | (1R)-2-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-1-[(PALMITOYLOXY)METHYL]ETHYL (11E)-OCTADEC-11-ENOATE, (1S)-2-{[(2-AMINOETHOXY)(HYDROXY)PHOSPHORYL]OXY}-1-[(STEAROYLOXY)METHYL]ETHYL (5E,8E,11E,14E)-ICOSA-5,8,11,14-TETRAENOATE, (7R,17E,20E)-4-HYDROXY-N,N,N-TRIMETHYL-9-OXO-7-[(PALMITOYLOXY)METHYL]-3,5,8-TRIOXA-4-PHOSPHAHEXACOSA-17,20-DIEN-1-AMINIUM 4-OXIDE, ... | | Authors: | Aoyama, H, Muramoto, K, Shinzawa-Itoh, K, Yamashita, E, Tsukihara, T, Ogura, T, Yoshikawa, S. | | Deposit date: | 2009-12-16 | | Release date: | 2010-01-19 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | A peroxide bridge between Fe and Cu ions in the O2 reduction site of fully oxidized cytochrome c oxidase could suppress the proton pump
Proc.Natl.Acad.Sci.USA, 106, 2009
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5HLK
 | | Crystal structure of the ternary EcoRV-DNA-Lu complex with cleaved DNA substrate. | | Descriptor: | 1,2-ETHANEDIOL, DNA (5'-D(*AP*AP*AP*GP*AP*TP)-3'), DNA (5'-D(*AP*TP*CP*TP*TP*TP)-3'), ... | | Authors: | Sangani, S.S, Kehr, A.D, Sinha, K, Rule, G.S, Jen-Jacobson, L. | | Deposit date: | 2016-01-15 | | Release date: | 2016-11-09 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Metal Ion Binding at the Catalytic Site Induces Widely Distributed Changes in a Sequence Specific Protein-DNA Complex.
Biochemistry, 55, 2016
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2ZXW
 | | Bovine heart cytochrome c oxidase at the fully oxidized state (1-s X-ray exposure dataset) | | Descriptor: | (1R)-2-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-1-[(PALMITOYLOXY)METHYL]ETHYL (11E)-OCTADEC-11-ENOATE, (1S)-2-{[(2-AMINOETHOXY)(HYDROXY)PHOSPHORYL]OXY}-1-[(STEAROYLOXY)METHYL]ETHYL (5E,8E,11E,14E)-ICOSA-5,8,11,14-TETRAENOATE, (7R,17E,20E)-4-HYDROXY-N,N,N-TRIMETHYL-9-OXO-7-[(PALMITOYLOXY)METHYL]-3,5,8-TRIOXA-4-PHOSPHAHEXACOSA-17,20-DIEN-1-AMINIUM 4-OXIDE, ... | | Authors: | Aoyama, H, Muramoto, K, Shinzawa-Itoh, K, Hirata, K, Yamashita, E, Tsukihara, T, Ogura, T, Yoshikawa, S. | | Deposit date: | 2009-01-08 | | Release date: | 2009-02-24 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | A peroxide bridge between Fe and Cu ions in the O2 reduction site of fully oxidized cytochrome c oxidase could suppress the proton pump
Proc.Natl.Acad.Sci.USA, 106, 2009
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4NDO
 | | Crystal structure Molybdenum Storage Protein with fully Mo-loaded cavity | | Descriptor: | (mu3-oxo)-tris(mu2-oxo)-nonakisoxo-trimolybdenum (VI), ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Poppe, J, Warkentin, E, Demmer, U, Ermler, U. | | Deposit date: | 2013-10-27 | | Release date: | 2014-08-13 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Structural diversity of polyoxomolybdate clusters along the three-fold axis of the molybdenum storage protein.
J.Inorg.Biochem., 138, 2014
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4NYX
 | | Crystal Structure of the Bromodomain of human CREBBP in complex with a dihydroquinoxalinone ligand | | Descriptor: | (3R)-N-[3-(7-methoxy-3,4-dihydroquinolin-1(2H)-yl)propyl]-3-methyl-2-oxo-1,2,3,4-tetrahydroquinoxaline-5-carboxamide, CREB-binding protein | | Authors: | Filippakopoulos, P, Picaud, S, Felletar, I, Rooney, T.P.C, Fedorov, O, Martin, S, Monteiro, O.P, Conway, S.J, von Delft, F, Brennan, P, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2013-12-11 | | Release date: | 2014-01-29 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Crystal Structure of the Bromodomain of human CREBBP in complex with a dihydroquinoxalinone ligand
TO BE PUBLISHED
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4NZN
 | | Crystal structure of the catalytic domain of PPIP5K2 in complex with AMPPNP and 2-O-BN-5-PA-INSP4 | | Descriptor: | (2-{[(1s,2R,3R,4r,5S,6S)-4-(benzyloxy)-2,3,5,6-tetrakis(phosphonooxy)cyclohexyl]oxy}-2-oxoethyl)phosphonic acid, Inositol hexakisphosphate and diphosphoinositol-pentakisphosphate kinase 2, MAGNESIUM ION, ... | | Authors: | Wang, H, Shears, S.B. | | Deposit date: | 2013-12-12 | | Release date: | 2014-04-02 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Synthetic Inositol Phosphate Analogs Reveal that PPIP5K2 Has a Surface-Mounted Substrate Capture Site that Is a Target for Drug Discovery.
Chem.Biol., 21, 2014
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4O07
 | | Identification of novel HSP90/isoform selective inhibitors using structure-based drug design. Demonstration of potential utility in treating CNS disorders such as Huntington's disease | | Descriptor: | 2,7,7-trimethyl-9-[8-(2-methylpropyl)-1-oxo-1,2,3,4-tetrahydroisoquinolin-6-yl]-1,2,3,4,6,7,8,9-octahydro-5H-beta-carbolin-5-one, Heat shock protein HSP 90-alpha | | Authors: | Zuccola, H.J, Ernst, J.T. | | Deposit date: | 2013-12-13 | | Release date: | 2014-04-09 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Identification of Novel HSP90 alpha / beta Isoform Selective Inhibitors Using Structure-Based Drug Design. Demonstration of Potential Utility in Treating CNS Disorders such as Huntington's Disease.
J.Med.Chem., 57, 2014
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4NZ9
 | | Crystal Structure of FabI from S. aureus in complex with a novel benzimidazole inhibitor | | Descriptor: | 1-(4-methoxy-3-methylbenzyl)-5,6,7,8-tetrahydro-1H-naphtho[2,3-d]imidazole, Enoyl-[acyl-carrier-protein] reductase [NADPH], NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Mehboob, S, Johnson, M.E, Santarsiero, B.D. | | Deposit date: | 2013-12-11 | | Release date: | 2014-12-31 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | To be published
To be Published
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4O2B
 | | Tubulin-Colchicine complex | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Prota, A.E, Franck, D, Bachmann, F, Bargsten, K, Buey, R.M, Pohlmann, J, Reinelt, S, Lane, H, Steinmetz, M.O. | | Deposit date: | 2013-12-17 | | Release date: | 2014-03-05 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | The Novel Microtubule-Destabilizing Drug BAL27862 Binds to the Colchicine Site of Tubulin with Distinct Effects on Microtubule Organization.
J.Mol.Biol., 426, 2014
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8TRG
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7TA9
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4O9S
 | | Crystal structure of Retinol-Binding Protein 4 (RBP4)in complex with a non-retinoid ligand | | Descriptor: | 1,2-ETHANEDIOL, 1-[4-(7-thia-9,11-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone, CHLORIDE ION, ... | | Authors: | Wang, Z, Johnstone, S, Walker, N.P. | | Deposit date: | 2014-01-02 | | Release date: | 2014-07-02 | | Last modified: | 2020-02-19 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structure-assisted discovery of the first non-retinoid ligands for Retinol-Binding Protein 4.
Bioorg.Med.Chem.Lett., 24, 2014
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