3K3I
 
 | | p38alpha bound to novel DGF-out compound PF-00215955 | | Descriptor: | (3S)-3-[4-(4-bromophenyl)-1H-imidazol-2-yl]-1,2,3,4-tetrahydroisoquinoline, 2-fluoro-4-[4-(4-fluorophenyl)-1H-pyrazol-3-yl]pyridine, Mitogen-activated protein kinase 14 | | Authors: | Kazmirski, S.L, DiNitto, J.P. | | Deposit date: | 2009-10-02 | | Release date: | 2009-11-17 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | The design, synthesis and potential utility of fluorescence probes that target DFG-out conformation of p38alpha for high throughput screening binding assay.
Chem.Biol.Drug Des., 74, 2009
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8HJA
 | | The crystal structure of syn_CdgR-(c-di-GMP) from Synechocystis sp. PCC 6803 | | Descriptor: | 9,9'-[(2R,3R,3aS,5S,7aR,9R,10R,10aS,12S,14aR)-3,5,10,12-tetrahydroxy-5,12-dioxidooctahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecine-2,9-diyl]bis(2-amino-1,9-dihydro-6H-purin-6-one), c-di-GMP receptor | | Authors: | Zeng, X, Peng, Y.J. | | Deposit date: | 2022-11-22 | | Release date: | 2023-03-29 | | Method: | X-RAY DIFFRACTION (2.38 Å) | | Cite: | A c-di-GMP binding effector controls cell size in a cyanobacterium.
Proc.Natl.Acad.Sci.USA, 120, 2023
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8KBK
 | | Structure of AcrIIA7 complexed with 1',2'-cADPR and cGG | | Descriptor: | (1S,3R,4R,6R,9S,11R,14R,15S,16R,18R)-4-(6-amino-9H-purin-9-yl)-9,11,15,16,18-pentahydroxy-2,5,8,10,12,17-hexaoxa-9lambda~5~,11lambda~5~-diphosphatricyclo[12.2.1.1~3,6~]octadecane-9,11-dione, 9,9'-[(2R,3R,3aS,5S,7aR,9R,10R,10aS,12S,14aR)-3,5,10,12-tetrahydroxy-5,12-dioxidooctahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecine-2,9-diyl]bis(2-amino-1,9-dihydro-6H-purin-6-one), Inhibitor of Type II CRISPR-Cas system | | Authors: | Xiao, Y, Feng, Y. | | Deposit date: | 2023-08-04 | | Release date: | 2024-08-07 | | Method: | X-RAY DIFFRACTION (2.28 Å) | | Cite: | Structure of AcrIIA7 complexed with 1',2'-cADPR and cGG
To Be Published
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8KBM
 | | Structure of AcrIIA7 complexed with cGG | | Descriptor: | 9,9'-[(2R,3R,3aS,5S,7aR,9R,10R,10aS,12S,14aR)-3,5,10,12-tetrahydroxy-5,12-dioxidooctahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecine-2,9-diyl]bis(2-amino-1,9-dihydro-6H-purin-6-one), Inhibitor of Type II CRISPR-Cas system | | Authors: | Xiao, Y, Feng, Y. | | Deposit date: | 2023-08-04 | | Release date: | 2024-08-07 | | Method: | X-RAY DIFFRACTION (1.38 Å) | | Cite: | Structure of AcrIIA7 complexed with cGG
To Be Published
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7ALR
 | | Crystal structure of TD1-gatorbulin1 complex | | Descriptor: | (2~{R})-2-oxidanyl-2-[(6~{S},9~{S},12~{S},15~{S},17~{S})-6,10,12,17-tetramethyl-3-methylidene-7-oxidanyl-2,5,8,11,14-pentakis(oxidanylidene)-13-oxa-1,4,7,10-tetrazabicyclo[13.3.0]octadecan-9-yl]ethanamide, Designed Ankyrin Repeat Protein (DARPIN) D1, GLYCEROL, ... | | Authors: | Oliva, M.A, Diaz, J.F. | | Deposit date: | 2020-10-07 | | Release date: | 2021-03-03 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Gatorbulin-1, a distinct cyclodepsipeptide chemotype, targets a seventh tubulin pharmacological site.
Proc.Natl.Acad.Sci.USA, 118, 2021
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3JT4
 | | Structure of neuronal nitric oxide synthase heme domain complexed with N~5~-[(3-(ethylsulfanyl)propanimidoyl]-L-ornithine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, Nitric oxide synthase, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2009-09-11 | | Release date: | 2010-01-12 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Heme-coordinating inhibitors of neuronal nitric oxide synthase. Iron-thioether coordination is stabilized by hydrophobic contacts without increased inhibitor potency.
J.Am.Chem.Soc., 132, 2010
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1GVV
 | | Five Atomic Resolution Structures of Endothiapepsin Inhibitor Complexes; implications for the Aspartic Proteinase Mechanism | | Descriptor: | ENDOTHIAPEPSIN, N-[(5S,9S,10S,13S)-9-hydroxy-5,10-bis(2-methylpropyl)-4,7,12,16-tetraoxo-3,6,11,17-tetraazabicyclo[17.3.1]tricosa-1(23),19,21-trien-13-yl]-3-(naphthalen-1-yl)-2-(naphthalen-1-ylmethyl)propanamide, SULFATE ION | | Authors: | Coates, L, Erskine, P.T, Crump, M.P, Wood, S.P, Cooper, J.B. | | Deposit date: | 2002-02-27 | | Release date: | 2002-07-04 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.05 Å) | | Cite: | Five Atomic Resolution Structures of Endothiapepsin Inhibitor Complexes: Implications for the Aspartic Proteinase Mechanism
J.Mol.Biol., 318, 2002
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4V3Y
 | | Structure of rat neuronal nitric oxide synthase heme domain in complex with N-2-(2-(1H-imidazol-1-yl)pyrimidin-4-yl)ethyl-3-(3- chlorophenyl)propan-1-amine | | Descriptor: | 3-(3-chlorophenyl)-N-{2-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]ethyl}propan-1-amine, 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2014-10-20 | | Release date: | 2014-12-24 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.962 Å) | | Cite: | Novel 2,4-Disubstituted Pyrimidines as Potent, Selective, and Cell-Permeable Inhibitors of Neuronal Nitric Oxide Synthase.
J.Med.Chem., 58, 2015
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7AGV
 | | High-resolution structure of the K+/H+ antiporter subunit KhtT in complex with c-di-AMP | | Descriptor: | (2R,3R,3aS,5R,7aR,9R,10R,10aS,12R,14aR)-2,9-bis(6-amino-9H-purin-9-yl)octahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8 ]tetraoxadiphosphacyclododecine-3,5,10,12-tetrol 5,12-dioxide, ACETATE ION, CALCIUM ION, ... | | Authors: | Cereija, T.B, Guerra, J.P, Morais-Cabral, J.H. | | Deposit date: | 2020-09-23 | | Release date: | 2021-03-31 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | c-di-AMP, a likely master regulator of bacterial K + homeostasis machinery, activates a K + exporter.
Proc.Natl.Acad.Sci.USA, 118, 2021
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7AHM
 | | Low-resolution structure of the K+/H+ antiporter subunit KhtT in complex with c-di-AMP | | Descriptor: | (2R,3R,3aS,5R,7aR,9R,10R,10aS,12R,14aR)-2,9-bis(6-amino-9H-purin-9-yl)octahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8 ]tetraoxadiphosphacyclododecine-3,5,10,12-tetrol 5,12-dioxide, K(+)/H(+) antiporter subunit KhtT | | Authors: | Cereija, T.B, Guerra, J.P, Morais-Cabral, J.H. | | Deposit date: | 2020-09-24 | | Release date: | 2021-03-31 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (3.14 Å) | | Cite: | c-di-AMP, a likely master regulator of bacterial K + homeostasis machinery, activates a K + exporter.
Proc.Natl.Acad.Sci.USA, 118, 2021
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4UV9
 | | LSD1(KDM1A)-CoREST in complex with 1-Ethyl-Tranylcypromine | | Descriptor: | LYSINE-SPECIFIC HISTONE DEMETHYLASE 1A, REST COREPRESSOR 1, [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4S)-2,3,4-trihydroxy-5-[(4aS,10aS)-4a-[(1S,3E)-3-imino-1-phenylpentyl]-7,8-dimethyl-2,4-dioxo-1,3,4,4a,5,10a-hexahydrobenzo[g]pteridin-10(2H)-yl]pentyl dihydrogen diphosphate | | Authors: | Vianello, P, Botrugno, O, Cappa, A, Ciossani, G, Dessanti, P, Mai, A, Mattevi, A, Meroni, G, Minucci, S, Thaler, F, Tortorici, M, Trifiro, P, Valente, S, Villa, M, Varasi, M, Mercurio, C. | | Deposit date: | 2014-08-05 | | Release date: | 2014-09-10 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Synthesis, Biological Activity and Mechanistic Insights of 1-Substituted Cyclopropylamine Derivatives: A Novel Class of Irreversible Inhibitors of Histone Demethylase Kdm1A.
Eur.J.Med.Chem., 86C, 2014
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6PCQ
 | | E. coli 50S ribosome bound to VM2 | | Descriptor: | (3R,4R,5E,10E,12E,14S,26aR)-14-hydroxy-4,12-dimethyl-3-(propan-2-yl)-8,9,14,15,24,25,26,26a-octahydro-1H,3H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosine-1,7,16,22(4H,17H)-tetrone, 23S ribosomal RNA, 50S ribosomal protein L13, ... | | Authors: | Pellegrino, J, Lee, D.J, Fraser, J.S, Seiple, I.B. | | Deposit date: | 2019-06-18 | | Release date: | 2020-06-17 | | Last modified: | 2020-10-07 | | Method: | ELECTRON MICROSCOPY (2.6 Å) | | Cite: | Synthetic group A streptogramin antibiotics that overcome Vat resistance.
Nature, 586, 2020
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8CGJ
 | | Streptomycin bound to the 30S body | | Descriptor: | 16S rRNA, 23S rRNA, 30S ribosomal protein S16, ... | | Authors: | Paternoga, H, Crowe-McAuliffe, C, Beckert, B, Wilson, D.N. | | Deposit date: | 2023-02-05 | | Release date: | 2023-07-26 | | Last modified: | 2024-04-24 | | Method: | ELECTRON MICROSCOPY (1.79 Å) | | Cite: | Structural conservation of antibiotic interaction with ribosomes.
Nat.Struct.Mol.Biol., 30, 2023
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6PCT
 | | E. coli 50S ribosome bound to compound 41q | | Descriptor: | (2S)-2-[(3S,4R,5E,10E,12E,14S,26aR)-14-hydroxy-4,12-dimethyl-1,7,16,22-tetraoxo-4,7,8,9,14,15,16,17,24,25,26,26a-dodecahydro-1H,3H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosin-3-yl]propyl isoquinolin-3-ylcarbamate, 23S ribosomal RNA, 50S ribosomal protein L13, ... | | Authors: | Pellegrino, J, Lee, D.J, Fraser, J.S, Seiple, I.B. | | Deposit date: | 2019-06-18 | | Release date: | 2020-06-17 | | Last modified: | 2020-10-07 | | Method: | ELECTRON MICROSCOPY (2.8 Å) | | Cite: | Synthetic group A streptogramin antibiotics that overcome Vat resistance.
Nature, 586, 2020
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3JT7
 | | Structure of neuronal nitric oxide synthase heme domain complexed with N~5~-[2-(propylsulfanyl)ethanimidoyl]-L-ornithine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, Nitric oxide synthase, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2009-09-11 | | Release date: | 2010-01-12 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Heme-coordinating inhibitors of neuronal nitric oxide synthase. Iron-thioether coordination is stabilized by hydrophobic contacts without increased inhibitor potency.
J.Am.Chem.Soc., 132, 2010
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4UVB
 | | LSD1(KDM1A)-CoREST in complex with 1-Methyl-Tranylcypromine (1S,2R) | | Descriptor: | LYSINE-SPECIFIC HISTONE DEMETHYLASE 1A, REST COREPRESSOR 1, [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4S)-5-[(1R,3S,3aS,7aS)-1-amino-1,10,11-trimethyl-4,6-dioxo-3-phenyl-2,3,5,6,7,7a-hexahydro-1H-benzo[g]pyrrolo[2,1-e]pteridin-8(4H)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate | | Authors: | Vianello, P, Botrugno, O, Cappa, A, Ciossani, G, Dessanti, P, Mai, A, Mattevi, A, Meroni, G, Minucci, S, Thaler, F, Tortorici, M, Trifiro, P, Valente, S, Villa, M, Varasi, M, Mercurio, C. | | Deposit date: | 2014-08-05 | | Release date: | 2014-09-10 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Synthesis, Biological Activity and Mechanistic Insights of 1-Substituted Cyclopropylamine Derivatives: A Novel Class of Irreversible Inhibitors of Histone Demethylase Kdm1A.
Eur.J.Med.Chem., 86C, 2014
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6YAJ
 | | Split gene transketolase, inactive beta4 tetramer | | Descriptor: | 1,2-ETHANEDIOL, C-terminal chain of split transketolase from Carboxydothermus hydrogenoformans, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Isupov, M.N, Littlechild, J.A, James, P. | | Deposit date: | 2020-03-12 | | Release date: | 2020-11-25 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | A 'Split-Gene' Transketolase From the Hyper-Thermophilic Bacterium Carboxydothermus hydrogenoformans : Structure and Biochemical Characterization.
Front Microbiol, 11, 2020
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1H5N
 | | DMSO REDUCTASE MODIFIED BY THE PRESENCE OF DMS AND AIR | | Descriptor: | 2-AMINO-5,6-DIMERCAPTO-7-METHYL-3,7,8A,9-TETRAHYDRO-8-OXA-1,3,9,10-TETRAAZA-ANTHRACEN-4-ONE GUANOSINE DINUCLEOTIDE, Dimethyl sulfoxide/trimethylamine N-oxide reductase, MOLYBDENUM(VI) ION, ... | | Authors: | Bailey, S, Adams, B, Smith, A.T, Richards, R.L, Lowe, D.J, Bray, R.C. | | Deposit date: | 2001-05-22 | | Release date: | 2002-05-17 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Reactions of Dimethyl Sulphoxide Reductase in the Presence of Dimethylsulphide and the Structure of the Dimethylsulphide-Modified Enzyme
Biochemistry, 40, 2001
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7APO
 | | Crystal structure of RARalpha ligand binding domain in complex with a fragment of the TIF2 coactivator | | Descriptor: | 4-{[(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)carbonyl]amino}benzoic acid, GLYCEROL, Nuclear receptor coactivator 2, ... | | Authors: | le Maire, A, Guee, L, Bourguet, W. | | Deposit date: | 2020-10-19 | | Release date: | 2021-08-04 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structural Insights into the Interaction of the Intrinsically Disordered Co-activator TIF2 with Retinoic Acid Receptor Heterodimer (RXR/RAR).
J.Mol.Biol., 433, 2021
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8P2F
 | | Staphylococcus aureus 70S ribosome with elongation factor G locked with fusidic acid cyclopentane in post-translocational state | | Descriptor: | 1,4-DIAMINOBUTANE, 16S ribosomal RNA, 2-[(3~{R},4~{S},5~{S},8~{S},9~{S},10~{S},11~{R},13~{S},14~{S},16~{S})-16-acetyloxy-4,8,10,14-tetramethyl-3,11-bis(oxidanyl)-1,2,3,4,5,6,7,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5-cyclopentyl-pentanoic acid, ... | | Authors: | Gonzalez-Lopez, A, Selmer, M. | | Deposit date: | 2023-05-16 | | Release date: | 2024-05-01 | | Last modified: | 2024-07-03 | | Method: | ELECTRON MICROSCOPY (2.44 Å) | | Cite: | Structures of the Staphylococcus aureus ribosome inhibited by fusidic acid and fusidic acid cyclopentane.
Sci Rep, 14, 2024
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8P2G
 | | Staphylococcus aureus 70S ribosome with elongation factor G locked with fusidic acid cyclopentane with a tRNA in pe/E chimeric state | | Descriptor: | 1,4-DIAMINOBUTANE, 16S ribosomal RNA, 2-[(3~{R},4~{S},5~{S},8~{S},9~{S},10~{S},11~{R},13~{S},14~{S},16~{S})-16-acetyloxy-4,8,10,14-tetramethyl-3,11-bis(oxidanyl)-1,2,3,4,5,6,7,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5-cyclopentyl-pentanoic acid, ... | | Authors: | Gonzalez-Lopez, A, Selmer, M. | | Deposit date: | 2023-05-16 | | Release date: | 2024-05-01 | | Last modified: | 2024-07-03 | | Method: | ELECTRON MICROSCOPY (2.02 Å) | | Cite: | Structures of the Staphylococcus aureus ribosome inhibited by fusidic acid and fusidic acid cyclopentane.
Sci Rep, 14, 2024
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8HNH
 | | Cryo-EM structure of human OATP1B1 in complex with simeprevir | | Descriptor: | (2R,3aR,10Z,11aS,12aR,14aR)-N-(cyclopropylsulfonyl)-2-({7-methoxy-8-methyl-2-[4-(1-methylethyl)-1,3-thiazol-2-yl]quinolin-4-yl}oxy)-5-methyl-4,14-dioxo-2,3,3a,4,5,6,7,8,9,11a,12,13,14,14a-tetradecahydrocyclopenta[c]cyclopropa[g][1,6]diazacyclotetradecine-12a(1H)-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Shan, Z, Yang, X, Zhang, Y. | | Deposit date: | 2022-12-07 | | Release date: | 2023-09-13 | | Last modified: | 2023-12-20 | | Method: | ELECTRON MICROSCOPY (3.73 Å) | | Cite: | Cryo-EM structures of human organic anion transporting polypeptide OATP1B1.
Cell Res., 33, 2023
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6PCH
 | | E. coli 50S ribosome bound to compound 21 | | Descriptor: | (3R,4R,5E,10E,12E,14S,26aR)-14-hydroxy-12-methyl-3-(propan-2-yl)-4-(prop-2-en-1-yl)-8,9,14,15,24,25,26,26a-octahydro-1H,3H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosine-1,7,16,22(4H,17H)-tetrone, 23S ribosomal RNA, 50S ribosomal protein L13, ... | | Authors: | Pellegrino, J, Lee, D.J, Fraser, J.S, Seiple, I.B. | | Deposit date: | 2019-06-17 | | Release date: | 2020-06-17 | | Last modified: | 2020-10-07 | | Method: | ELECTRON MICROSCOPY (2.9 Å) | | Cite: | Synthetic group A streptogramin antibiotics that overcome Vat resistance.
Nature, 586, 2020
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6DNZ
 | | Trypanosoma brucei PRMT1 enzyme-prozyme heterotetrameric complex with AdoHcy | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Arginine N-methyltransferase, putative, ... | | Authors: | Hashimoto, H, Kafkova, L, Jordan, K, Read, L.K, Debler, E.W. | | Deposit date: | 2018-06-08 | | Release date: | 2019-06-12 | | Last modified: | 2020-02-12 | | Method: | X-RAY DIFFRACTION (2.384 Å) | | Cite: | Structural Basis of Protein Arginine Methyltransferase Activation by a Catalytically Dead Homolog (Prozyme).
J.Mol.Biol., 432, 2020
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6TZU
 | | Dihydrodipicolinate synthase (DHDPS) from C.jejuni, N84A mutant with pyruvate bound in the active site | | Descriptor: | 1,2-ETHANEDIOL, 4-hydroxy-tetrahydrodipicolinate synthase, ACETATE ION, ... | | Authors: | Saran, S, Majdi Yazdi, M, Lehnert, C, Palmer, D.R.J, Sanders, D.A.R. | | Deposit date: | 2019-08-13 | | Release date: | 2019-12-04 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Asparagine-84, a regulatory allosteric site residue, helps maintain the quaternary structure of Campylobacter jejuni dihydrodipicolinate synthase.
J.Struct.Biol., 209, 2020
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