5E7R
 
 | | Crystal structure of TL10-81 bound to TAK1-TAB1 | | Descriptor: | 2-chloro-N-{2-[(5-chloro-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)oxy]phenyl}acetamide, TAK1 kinase - TAB1 chimera fusion protein | | Authors: | Gurbani, D, Hunter, J.C, Tan, L, Chen, Z, Westover, K.D. | | Deposit date: | 2015-10-13 | | Release date: | 2016-09-21 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.11 Å) | | Cite: | Structure-guided development of covalent TAK1 inhibitors.
Bioorg. Med. Chem., 25, 2017
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5EA4
 | | Crystal Structure of Inhibitor JNJ-49153390 in Complex with Prefusion RSV F Glycoprotein | | Descriptor: | 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, 3-[[5-bromanyl-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-1-cyclopropyl-imidazo[4,5-c]pyridin-2-one, Fusion glycoprotein F0, ... | | Authors: | Battles, M.B, McLellan, J.S, Arnoult, E, Roymans, D, Langedijk, J.P. | | Deposit date: | 2015-10-15 | | Release date: | 2015-12-09 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Molecular mechanism of respiratory syncytial virus fusion inhibitors.
Nat.Chem.Biol., 12, 2016
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8U4K
 | | Structure of the HER2/HER4/BTC Heterodimer Extracellular Domain | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Betacellulin, ... | | Authors: | Trenker, R, Diwanji, D, Bingham, T, Verba, K.A, Jura, N. | | Deposit date: | 2023-09-10 | | Release date: | 2024-03-13 | | Last modified: | 2024-09-25 | | Method: | ELECTRON MICROSCOPY (4.27 Å) | | Cite: | Structural dynamics of the active HER4 and HER2/HER4 complexes is finely tuned by different growth factors and glycosylation.
Elife, 12, 2024
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1A0K
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5DWK
 | | Diacylglycerol Kinase solved by multi crystal multi orientation native SAD | | Descriptor: | (2R)-2,3-DIHYDROXYPROPYL(7Z)-PENTADEC-7-ENOATE, (2S)-2,3-DIHYDROXYPROPYL(7Z)-PENTADEC-7-ENOATE, ACETATE ION, ... | | Authors: | Weinert, T, Olieric, V, Finke, A.D, Li, D, Caffrey, M, Wang, M. | | Deposit date: | 2015-09-22 | | Release date: | 2016-03-23 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.601 Å) | | Cite: | Data-collection strategy for challenging native SAD phasing.
Acta Crystallogr D Struct Biol, 72, 2016
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5DXT
 | | p110alpha with GDC-0326 | | Descriptor: | (2S)-2-({2-[1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}oxy)propanamide, 1,2-ETHANEDIOL, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | Authors: | Heffron, T.P, Heald, R.A, Ndubaku, C, Wei, B.Q, Augustin, M, Do, S, Edgar, K, Eigenbrot, C, Friedman, L, Gancia, E, Jackson, P.S, Jones, G, Kolesnikov, A, Lee, L.B, Lesnick, J.D, Lewis, C, McLean, N, Mortle, M, Nonomiya, J, Pang, J, Price, S, Prior, W.W, Salphati, L, Sideris, S, Staben, S.T, Steinbacher, S, Tsui, V, Wallin, J, Sampath, D, Olivero, A. | | Deposit date: | 2015-09-23 | | Release date: | 2016-01-27 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | The Rational Design of Selective Benzoxazepin Inhibitors of the alpha-Isoform of Phosphoinositide 3-Kinase Culminating in the Identification of (S)-2-((2-(1-Isopropyl-1H-1,2,4-triazol-5-yl)-5,6-dihydrobenzo[f]imidazo[1,2-d][1,4]oxazepin-9-yl)oxy)propanamide (GDC-0326).
J.Med.Chem., 59, 2016
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8VTX
 | | Crystal structure of the A2058-N6-dimethylated Thermus thermophilus 70S ribosome in complex with macrolone MCX-128, mRNA, aminoacylated A-site Phe-tRNAphe, aminoacylated P-site fMet-tRNAmet, and deacylated E-site tRNAphe at 2.40A resolution | | Descriptor: | 1-cyclopropyl-7-(4-{4-[({[(3aR,4R,7R,8S,9S,10R,11R,13R,14E,15S,15aR)-10-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-4-ethyl-11-methoxy-14-(methoxyimino)-3a,7,9,11,13,15-hexamethyl-2,6-dioxododecahydro-2H,4H-[1,3]dioxolo[4,5-c]oxacyclotetradecin-8-yl]oxy}carbonyl)amino]butyl}piperazin-1-yl)-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid (non-preferred name), 16S Ribosomal RNA, 23S Ribosomal RNA, ... | | Authors: | Aleksandrova, E.V, Ma, C.-X, Klepacki, D, Alizadeh, F, Vazquez-Laslop, N, Liang, J.-H, Polikanov, Y.S, Mankin, A.S. | | Deposit date: | 2024-01-27 | | Release date: | 2024-08-07 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Macrolones target bacterial ribosomes and DNA gyrase and can evade resistance mechanisms.
Nat.Chem.Biol., 2024
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8VTV
 | | Crystal structure of the wild-type Thermus thermophilus 70S ribosome in complex with macrolone MCX-91, mRNA, aminoacylated A-site Phe-tRNAphe, aminoacylated P-site fMet-tRNAmet, and deacylated E-site tRNAphe at 2.55A resolution | | Descriptor: | 1-cyclopropyl-7-{7-[({[(3aR,4R,7R,8S,9S,10R,11R,13R,14E,15S,15aR)-10-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-4-ethyl-11-methoxy-14-(methoxyimino)-3a,7,9,11,13,15-hexamethyl-2,6-dioxododecahydro-2H,4H-[1,3]dioxolo[4,5-c]oxacyclotetradecin-8-yl]oxy}carbonyl)amino]hept-1-yn-1-yl}-4-oxo-1,4-dihydroquinoline-3-carboxylic acid (non-preferred name), 16S Ribosomal RNA, 23S Ribosomal RNA, ... | | Authors: | Aleksandrova, E.V, Ma, C.-X, Klepacki, D, Alizadeh, F, Vazquez-Laslop, N, Liang, J.-H, Polikanov, Y.S, Mankin, A.S. | | Deposit date: | 2024-01-27 | | Release date: | 2024-08-07 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Macrolones target bacterial ribosomes and DNA gyrase and can evade resistance mechanisms.
Nat.Chem.Biol., 2024
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5E8K
 | | Crystal structure of polyprenyl pyrophosphate synthase 2 from Arabidopsis thaliana | | Descriptor: | Geranylgeranyl pyrophosphate synthase 10, mitochondrial | | Authors: | Wang, C, Chen, Q, Fan, D, Li, J, Wang, G, Zhang, P. | | Deposit date: | 2015-10-14 | | Release date: | 2015-11-11 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (3.028 Å) | | Cite: | Structural Analyses of Short-Chain Prenyltransferases Identify an Evolutionarily Conserved GFPPS Clade in Brassicaceae Plants.
Mol Plant, 9, 2016
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8V9M
 | | Human Ornithine Aminotransferase cocrystallized with its inhibitor, (R)-3-amino-5,5-difluorocyclohex-1-ene-1-carboxylic acid. | | Descriptor: | 3-fluoro-5-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]benzoic acid, GLYCEROL, Ornithine aminotransferase, ... | | Authors: | Vargas, A.L, Devitt, A, Kaley, N, Silverman, R, Liu, D. | | Deposit date: | 2023-12-08 | | Release date: | 2024-05-08 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (1.61 Å) | | Cite: | Design, Synthesis, and Mechanistic Studies of ( R )-3-Amino-5,5-difluorocyclohex-1-ene-1-carboxylic Acid as an Inactivator of Human Ornithine Aminotransferase.
Acs Chem.Biol., 19, 2024
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5EA3
 | | Crystal Structure of Inhibitor JNJ-2408068 in Complex with Prefusion RSV F Glycoprotein | | Descriptor: | 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, 2-[[2-[[1-(2-azanylethyl)piperidin-4-yl]amino]-4-methyl-benzimidazol-1-yl]methyl]-6-methyl-pyridin-3-ol, Fusion glycoprotein F0, ... | | Authors: | Battles, M.B, McLellan, J.S, Arnoult, E, Langedijk, J.P, Roymans, D. | | Deposit date: | 2015-10-15 | | Release date: | 2015-12-09 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Molecular mechanism of respiratory syncytial virus fusion inhibitors.
Nat.Chem.Biol., 12, 2016
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5EAM
 | | Crystal structure of human WDR5 in complex with compound 9o | | Descriptor: | 1,2-ETHANEDIOL, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, SULFATE ION, ... | | Authors: | DONG, A, DOMBROVSKI, L, SMIL, D, GETLIK, M, BOLSHAN, Y, WALKER, J.R, SENISTERRA, G, PODA, G, AL-AWAR, R, SCHAPIRA, M, VEDADI, M, Bountra, C, Edwards, A.M, Arrowsmith, C.H, BROWN, P.J, WU, H, Structural Genomics Consortium (SGC) | | Deposit date: | 2015-10-16 | | Release date: | 2015-11-04 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structure-Based Optimization of a Small Molecule Antagonist of the Interaction Between WD Repeat-Containing Protein 5 (WDR5) and Mixed-Lineage Leukemia 1 (MLL1).
J. Med. Chem., 59, 2016
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7LYC
 | | Cryo-EM structure of the human nucleosome core particle ubiquitylated at histone H2A Lys13 and Lys15 in complex with BARD1 (residues 415-777) | | Descriptor: | BRCA1-associated RING domain protein 1, DNA (146-MER), DNA (147-MER), ... | | Authors: | Hu, Q, Botuyan, M.V, Zhao, D, Cui, D, Mer, E, Mer, G. | | Deposit date: | 2021-03-06 | | Release date: | 2021-06-16 | | Last modified: | 2021-09-01 | | Method: | ELECTRON MICROSCOPY (2.94 Å) | | Cite: | Mechanisms of BRCA1-BARD1 nucleosome recognition and ubiquitylation.
Nature, 596, 2021
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1A87
 | | COLICIN N | | Descriptor: | COLICIN N | | Authors: | Vetter, I.R, Parker, M.W, Tucker, A.D, Lakey, J.H, Pattus, F, Tsernoglou, D. | | Deposit date: | 1998-04-03 | | Release date: | 1999-04-06 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Crystal structure of a colicin N fragment suggests a model for toxicity.
Structure, 6, 1998
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5FWB
 | | Human Spectrin SH3 domain D48G, E7F, K60F | | Descriptor: | SPECTRIN ALPHA CHAIN, NON-ERYTHROCYTIC 1 | | Authors: | Gallego, P, Navarro, S, Ventura, S, Reverter, D. | | Deposit date: | 2016-02-12 | | Release date: | 2016-12-28 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Human Spectrin SH3 Domain D48G, E7F, K60F
To be Published
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8WWW
 | | Crystal structure of the adenylation domain of SyAstC | | Descriptor: | Carrier domain-containing protein, DIMETHYL SULFOXIDE, GLYCEROL, ... | | Authors: | Li, Z, Zhu, Z, Zhu, D, Shen, Y. | | Deposit date: | 2023-10-27 | | Release date: | 2024-06-05 | | Method: | X-RAY DIFFRACTION (2.78 Å) | | Cite: | Functional Application of the Single-Module NRPS-like d-Alanyltransferase in Maytansinol Biosynthesis
Acs Catalysis, 14, 2024
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1ABB
 | | CONTROL OF PHOSPHORYLASE B CONFORMATION BY A MODIFIED COFACTOR: CRYSTALLOGRAPHIC STUDIES ON R-STATE GLYCOGEN PHOSPHORYLASE RECONSTITUTED WITH PYRIDOXAL 5'-DIPHOSPHATE | | Descriptor: | GLYCOGEN PHOSPHORYLASE B, INOSINIC ACID, PYRIDOXAL-5'-DIPHOSPHATE, ... | | Authors: | Leonidas, D.D, Oikonomakos, N.G, Papageorgiou, A.C, Acharya, K.R, Barford, D, Johnson, L.N. | | Deposit date: | 1992-04-09 | | Release date: | 1993-10-31 | | Last modified: | 2024-06-05 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Control of phosphorylase b conformation by a modified cofactor: crystallographic studies on R-state glycogen phosphorylase reconstituted with pyridoxal 5'-diphosphate.
Protein Sci., 1, 1992
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5FLJ
 | | enzyme-substrate-dioxygen complex of Ni-quercetinase | | Descriptor: | 3,5,7,3',4'-PENTAHYDROXYFLAVONE, DIMETHYL SULFOXIDE, NICKEL (II) ION, ... | | Authors: | Jeoung, J.-H, Nianios, D, Fetzner, S, Dobbek, H. | | Deposit date: | 2015-10-26 | | Release date: | 2016-06-01 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.818 Å) | | Cite: | Quercetin 2,4-Dioxygenase Activates Dioxygen in a Side-on O2 -Ni Complex.
Angew.Chem.Int.Ed.Engl., 55, 2016
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5FUF
 | | Crystal structure of the Mep2 mutant S453D from Candida albicans | | Descriptor: | AMMONIUM TRANSPORTER, DECYL-BETA-D-MALTOPYRANOSIDE | | Authors: | van den Berg, B, Chembath, A, Jefferies, D, Basle, A, Khalid, S, Rutherford, J. | | Deposit date: | 2016-01-26 | | Release date: | 2016-05-04 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.066 Å) | | Cite: | Structural Basis for Mep2 Ammonium Transceptor Activation by Phosphorylation.
Nat.Commun., 7, 2016
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1AYE
 | | HUMAN PROCARBOXYPEPTIDASE A2 | | Descriptor: | PROCARBOXYPEPTIDASE A2, ZINC ION | | Authors: | Garcia-Saez, I, Reverte, D, Vendrell, J, Aviles, F.X, Coll, M. | | Deposit date: | 1997-11-03 | | Release date: | 1999-01-13 | | Last modified: | 2023-08-02 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | The three-dimensional structure of human procarboxypeptidase A2. Deciphering the basis of the inhibition, activation and intrinsic activity of the zymogen.
EMBO J., 16, 1997
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5FJR
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5FNS
 | | Structure of the Keap1 Kelch domain in complex with a small molecule inhibitor. | | Descriptor: | (3s)-{4-Chloro-3-[(N-methylmethanesulfonamido) methyl]phenyl}-3-(1-methyl-1H-1,2,3-benzotriazol-5-yl) propanoic acid, CHLORIDE ION, KELCH-LIKE ECH-ASSOCIATED PROTEIN 1 | | Authors: | Davies, T.G, Wixted, W.E, Coyle, J.E, Griffiths-Jones, C, Hearn, K, McMenamin, R, Norton, D, Rich, S.J, Richardson, C, Saxty, G, Willems, H.M.G, Woolford, A.J, Cottom, J.E, Kou, J, Yonchuk, J.G, Feldser, H.G, Sanchez, Y, Foley, J.P, Bolognese, B.J, Logan, G, Podolin, P.L, Yan, H, Callahan, J.F, Heightman, T.D, Kerns, J.K. | | Deposit date: | 2015-11-16 | | Release date: | 2016-04-13 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Mono-Acidic Inhibitors of the Kelch-Like Ech-Associated Protein 1 : Nuclear Factor Erythroid 2-Related Factor 2 (Keap1:Nrf2) Protein-Protein Interaction with High Cell Potency Identified by Fragment-Based Discovery.
J.Med.Chem., 59, 2016
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8WJL
 | | Cryo-EM structure of 6-subunit Smc5/6 hinge region | | Descriptor: | E3 SUMO-protein ligase MMS21, Structural maintenance of chromosomes protein 5, Structural maintenance of chromosomes protein 6 | | Authors: | Li, Q, Zhang, J, Zhang, X, Cheng, T, Wang, Z, Jin, D, Chen, Z, Wang, L. | | Deposit date: | 2023-09-26 | | Release date: | 2024-06-26 | | Last modified: | 2024-07-03 | | Method: | ELECTRON MICROSCOPY (6.15 Å) | | Cite: | Cryo-EM structures of Smc5/6 in multiple states reveal its assembly and functional mechanisms.
Nat.Struct.Mol.Biol., 2024
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8WJO
 | | Cryo-EM structure of 8-subunit Smc5/6 arm region | | Descriptor: | DNA repair protein KRE29, E3 SUMO-protein ligase MMS21, Structural maintenance of chromosomes protein 5, ... | | Authors: | Li, Q, Zhang, J, Zhang, X, Cheng, T, Wang, Z, Jin, D, Chen, Z, Wang, L. | | Deposit date: | 2023-09-26 | | Release date: | 2024-06-26 | | Last modified: | 2024-07-03 | | Method: | ELECTRON MICROSCOPY (6.04 Å) | | Cite: | Cryo-EM structures of Smc5/6 in multiple states reveal its assembly and functional mechanisms.
Nat.Struct.Mol.Biol., 2024
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5FQU
 | | Orthorhombic crystal structure of of PlpD (selenomethionine derivative) | | Descriptor: | AZIDE ION, PATATIN-LIKE PROTEIN, PLPD, ... | | Authors: | Vinicius da Mata Madeira, P, Zouhir, S, Basso, P, Neves, D, Laubier, A, Salacha, R, Bleves, S, Faudry, E, Contreras-Martel, C, Dessen, A. | | Deposit date: | 2015-12-14 | | Release date: | 2016-04-06 | | Last modified: | 2017-09-27 | | Method: | X-RAY DIFFRACTION (2.74 Å) | | Cite: | Structural Basis of Lipid Targeting and Destruction by the Type V Secretion System of Pseudomonas Aeruginosa.
J.Mol.Biol., 428, 2016
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