6XVF
 
 | | Crystal structure of bovine cytochrome bc1 in complex with tetrahydro-quinolone inhibitor JAG021 | | Descriptor: | 1,2-DIHEXANOYL-SN-GLYCERO-3-PHOSPHOETHANOLAMINE, 1,2-DIMYRISTOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine, ... | | Authors: | Amporndanai, K, Hasnain, S.S, Antonyuk, S.V. | | Deposit date: | 2020-01-21 | | Release date: | 2020-07-22 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (3.5 Å) | | Cite: | Potent Tetrahydroquinolone Eliminates Apicomplexan Parasites.
Front Cell Infect Microbiol, 10, 2020
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4V95
 | | Crystal structure of YAEJ bound to the 70S ribosome | | Descriptor: | 16S Ribosomal RNA, 23S Ribosomal RNA, 30S Ribosomal Protein S10, ... | | Authors: | Gagnon, M.G, Seetharaman, S.V, Bulkley, D.P, Steitz, T.A. | | Deposit date: | 2012-01-27 | | Release date: | 2014-07-09 | | Last modified: | 2018-07-11 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Structural basis for the rescue of stalled ribosomes: structure of YaeJ bound to the ribosome.
Science, 335, 2012
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3UXJ
 | | Crystal Structure of 7-cyano-7-deazaguanine reductase, QueF from Vibrio cholerae complexed with NADP and PreQ0 | | Descriptor: | 1,2-ETHANEDIOL, 7-DEAZA-7-AMINOMETHYL-GUANINE, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | Kim, Y, Zhang, R, Gu, M, Anderson, W.F, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2011-12-05 | | Release date: | 2012-01-04 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.401 Å) | | Cite: | Crystal Structure of 7-cyano-7-deazaguanine reductase, QueF from
Vibrio cholerae complexed with NADP and PreQ0
To be Published, 2012
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4V6F
 | | Elongation complex of the 70S ribosome with three tRNAs and mRNA. | | Descriptor: | 16S ribosomal RNA, 23S RIBOSOMAL RNA, 23S RRNA, ... | | Authors: | Jenner, L.B, Yusupova, G, Yusupov, M. | | Deposit date: | 2009-07-09 | | Release date: | 2014-07-09 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Structural aspects of messenger RNA reading frame maintenance by the ribosome.
Nat.Struct.Mol.Biol., 17, 2010
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3MHT
 | | TERNARY STRUCTURE OF HHAI METHYLTRANSFERASE WITH UNMODIFIED DNA AND ADOHCY | | Descriptor: | DNA (5'-D(*GP*AP*TP*AP*GP*CP*GP*CP*TP*AP*TP*C)-3'), DNA (5'-D(*TP*GP*AP*TP*AP*GP*CP*GP*CP*TP*AP*TP*C)-3'), PROTEIN (HHAI METHYLTRANSFERASE (E.C.2.1.1.73)), ... | | Authors: | O'Gara, M, Klimasauskas, S, Roberts, R.J, Cheng, X. | | Deposit date: | 1996-07-24 | | Release date: | 1997-01-27 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Enzymatic C5-cytosine methylation of DNA: mechanistic implications of new crystal structures for HhaL methyltransferase-DNA-AdoHcy complexes.
J.Mol.Biol., 261, 1996
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1APW
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1APV
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5A1S
 | | Crystal structure of the sodium-dependent citrate symporter SeCitS form Salmonella enterica. | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CHLORIDE ION, CITRATE ANION, ... | | Authors: | Woehlert, D, Groetzinger, M.J, Kuhlbrandt, W, Yildiz, O. | | Deposit date: | 2015-05-05 | | Release date: | 2016-02-17 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Mechanism of Na(+)-dependent citrate transport from the structure of an asymmetrical CitS dimer.
Elife, 4, 2015
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9EY3
 | | The FK1 domain of FKBP51 in complex with (3S,11S,11aS)-12-((3,5-dichlorophenyl)sulfonyl)-5-oxo-11-vinyldecahydro-1H-6,10-epiminopyrrolo[1,2-a]azonine-3-carboxylic acid | | Descriptor: | (1~{S},4~{S},7~{S},8~{S},9~{R})-13-[3,5-bis(chloranyl)phenyl]sulfonyl-8-ethenyl-2-oxidanylidene-3,13-diazatricyclo[7.3.1.0^{3,7}]tridecane-4-carboxylic acid, Peptidyl-prolyl cis-trans isomerase FKBP5 | | Authors: | Meyners, C, Krajczy, P, Hausch, F. | | Deposit date: | 2024-04-09 | | Release date: | 2024-06-12 | | Method: | X-RAY DIFFRACTION (1.16 Å) | | Cite: | Structure-Based Design of Ultrapotent Tricyclic Ligands for FK506-Binding proteins.
Chemistry, 2024
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9EY4
 | | The FK1 domain of FKBP51 in complex with (3S,11S)-12-((3,5-dichlorophenyl)sulfonyl)-5-oxo-11-vinyldecahydro-1H-6,10-epiminopyrrolo[1,2-a]azonine-3-carboxamide | | Descriptor: | (1~{S},4~{S},7~{S},8~{S},9~{R})-13-[3,5-bis(chloranyl)phenyl]sulfonyl-8-ethenyl-2-oxidanylidene-3,13-diazatricyclo[7.3.1.0^{3,7}]tridecane-4-carboxamide, Peptidyl-prolyl cis-trans isomerase FKBP5 | | Authors: | Meyners, C, Krajczy, P, Hausch, F. | | Deposit date: | 2024-04-09 | | Release date: | 2024-06-12 | | Method: | X-RAY DIFFRACTION (1.16 Å) | | Cite: | Structure-Based Design of Ultrapotent Tricyclic Ligands for FK506-Binding proteins.
Chemistry, 2024
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4V9Q
 | | Crystal Structure of Blasticidin S Bound to Thermus Thermophilus 70S Ribosome. | | Descriptor: | 16S ribosomal RNA, 23S ribosomal RNA, 30S ribosomal protein S10, ... | | Authors: | Svidritskiy, E, Ling, C, Ermolenko, D.N, Korostelev, A.A. | | Deposit date: | 2013-06-12 | | Release date: | 2014-07-09 | | Last modified: | 2019-07-17 | | Method: | X-RAY DIFFRACTION (3.4 Å) | | Cite: | Blasticidin S inhibits translation by trapping deformed tRNA on the ribosome.
Proc.Natl.Acad.Sci.USA, 110, 2013
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4V8I
 | | Crystal structure of YfiA bound to the 70S ribosome. | | Descriptor: | 16S Ribosomal RNA, 23S Ribosomal RNA, 30S Ribosomal Protein S10, ... | | Authors: | Polikanov, Y.S, Blaha, G.M, Steitz, T.A. | | Deposit date: | 2011-12-12 | | Release date: | 2014-07-09 | | Last modified: | 2014-12-10 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | How hibernation factors RMF, HPF, and YfiA turn off protein synthesis.
Science, 336, 2012
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2JE3
 | | Cytochrome P460 from Nitrosomonas europaea - probable physiological form | | Descriptor: | CYTOCHROME P460, HEME C, PHOSPHATE ION | | Authors: | Pearson, A.R, Elmore, B.O, Yang, C, Ferrara, J.D, Hooper, A.B, Wilmot, C.M. | | Deposit date: | 2007-01-13 | | Release date: | 2007-07-03 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | The Crystal Structure of Cytochrome P460 of Nitrosomonas Europaea Reveals a Novel Cytochrome Fold and Heme-Protein Cross-Link.
Biochemistry, 46, 2007
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2JE2
 | | Cytochrome P460 from Nitrosomonas europaea - probable nonphysiological oxidized form | | Descriptor: | CYTOCHROME P460, HEME C, PHOSPHATE ION | | Authors: | Pearson, A.R, Elmore, B.O, Yang, C, Ferrara, J.D, Hooper, A.B, Wilmot, C.M. | | Deposit date: | 2007-01-13 | | Release date: | 2007-07-03 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | The Crystal Structure of Cytochrome P460 of Nitrosomonas Europaea Reveals a Novel Cytochrome Fold and Heme-Protein Cross-Link.
Biochemistry, 46, 2007
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6R2L
 | | NYBR1-A2-SLSKILDTV | | Descriptor: | 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Beta-2-microglobulin, ... | | Authors: | Rizkallah, P.J, Cole, D.K, Sami, M. | | Deposit date: | 2019-03-18 | | Release date: | 2020-02-26 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | NYBR1-A2-SLSKILDTV
To Be Published
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10MH
 | | TERNARY STRUCTURE OF HHAI METHYLTRANSFERASE WITH ADOHCY AND HEMIMETHYLATED DNA CONTAINING 5,6-DIHYDRO-5-AZACYTOSINE AT THE TARGET | | Descriptor: | DNA (5'-D(P*CP*CP*AP*TP*GP*(5CM)P*GP*CP*TP*GP*AP*C)-3'), DNA (5'-D(P*GP*TP*CP*AP*GP*5NCP*GP*CP*AP*TP*GP*G)-3'), PROTEIN (CYTOSINE-SPECIFIC METHYLTRANSFERASE HHAI), ... | | Authors: | Sheikhnejad, G, Brank, A, Christman, J.K, Goddard, A, Alvarez, E, Ford Junior, H, Marquez, V.E, Marasco, C.J, Sufrin, J.R, O'Gara, M, Cheng, X. | | Deposit date: | 1998-08-10 | | Release date: | 1999-02-09 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Mechanism of inhibition of DNA (cytosine C5)-methyltransferases by oligodeoxyribonucleotides containing 5,6-dihydro-5-azacytosine.
J.Mol.Biol., 285, 1999
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4TVH
 | | HIV Protease (PR) dimer in closed form with TL-3 in active site and fragment AK-2097 in the outside/top of flap | | Descriptor: | 3-(morpholin-4-ylmethyl)-1H-indole-6-carboxylic acid, BETA-MERCAPTOETHANOL, Protease, ... | | Authors: | Tiefenbrunn, T, Kislukhin, A, Finn, M.G, Stout, C.D. | | Deposit date: | 2014-06-26 | | Release date: | 2014-09-17 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.195 Å) | | Cite: | Distinguishing Binders from False Positives by Free Energy Calculations: Fragment Screening Against the Flap Site of HIV Protease.
J.Phys.Chem.B, 119, 2015
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6F6R
 | | Crystal structure of human Caspase-1 with N-{3-[1-((S)-2-Hydroxy-5-oxo-tetrahydro-furan-3-ylcarbamoyl)-ethyl]-1-methyl-2,4-dioxo-1,2,3,4-tetrahydro-pyrimidin-5-yl}-4-(quinoxalin-2-ylamino)-benzamide | | Descriptor: | (3~{S})-3-[[(2~{R})-2-[3-methyl-2,6-bis(oxidanylidene)-5-[[4-(quinoxalin-2-ylamino)phenyl]carbonylamino]pyrimidin-1-yl]propanoyl]amino]-4-oxidanyl-butanoic acid, Caspase-1, SULFATE ION | | Authors: | Fournier, J.F, Clary, L, Chambon, S, Dumais, L, Harris, C.S, Millois-Barbuis, C, Pierre, R, Talano, S, Thoreau, E, Aubert, J, Aurelly, M, Bouix-Peter, C, Brethon, A, Chantalat, L, Christin, O, Comino, C, El-Bazbouz, G, Ghilini, A.L, Isabet, T, Lardy, C, Luzy, A.P, Mathieu, C, Mebrouk, K, Orfila, D, Pascau, J, Reverse, K, Roche, D, Rodeschini, V, Hennequin, L.F. | | Deposit date: | 2017-12-06 | | Release date: | 2018-05-02 | | Last modified: | 2018-05-23 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Rational Drug Design of Topically Administered Caspase 1 Inhibitors for the Treatment of Inflammatory Acne.
J. Med. Chem., 61, 2018
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1GKM
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1GKJ
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2WOQ
 | | Porphobilinogen Synthase (HemB) in Complex with 5-acetamido-4- oxohexanoic acid (Alaremycin 2) | | Descriptor: | 3,6,9,12,15,18,21,24-OCTAOXAHEXACOSAN-1-OL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ALAREMYCIN 2, ... | | Authors: | Heinemann, I.U, Schulz, C, Schubert, W.-D, Heinz, D.W, Wang, Y.-G, Kobayashi, Y, Awa, Y, Wachi, M, Jahn, D, Jahn, M. | | Deposit date: | 2009-07-27 | | Release date: | 2009-10-27 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Structure of the heme biosynthetic Pseudomonas aeruginosa porphobilinogen synthase in complex with the antibiotic alaremycin.
Antimicrob. Agents Chemother., 54, 2010
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5MTK
 | | Crystal structure of human Caspase-1 with (3S,6S,10aS)-N-((2S,3S)-2-hydroxy-5-oxotetrahydrofuran-3-yl)-6-(isoquinoline-1-carboxamido)-5-oxodecahydropyrrolo[1,2-a]azocine-3-carboxamide (PGE-3935199) | | Descriptor: | (3~{S})-3-[[(3~{S},6~{S},10~{a}~{S})-6-(isoquinolin-1-ylcarbonylamino)-5-oxidanylidene-2,3,6,7,8,9,10,10~{a}-octahydro-1~{H}-pyrrolo[1,2-a]azocin-3-yl]carbonylamino]-4-oxidanyl-butanoic acid, Caspase-1 | | Authors: | Brethon, A, Chantalat, L, Christin, O, Clary, L, Fournier, J.F, Gastreich, M, Harris, C, Pascau, J, Isabet, T, Rodeschin, V, Thoreau, E, Roche, D. | | Deposit date: | 2017-01-09 | | Release date: | 2018-02-28 | | Method: | X-RAY DIFFRACTION (2.53 Å) | | Cite: | Playing against the odds: scaffold hopping from 3D-fragments
To Be Published
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5MMV
 | | Crystal structure of human Caspase-1 with 2-((2-naphthoyl)-L-valyl)-4-hydroxy-N-((3S)-2-hydroxy-5-oxotetrahydrofuran-3-yl)-2-azabicyclo[2.2.2]octane-3-carboxamide (Compound 1) | | Descriptor: | (3~{S})-3-[[(3~{S})-2-[(2~{S})-3-methyl-2-(naphthalen-2-ylcarbonylamino)butanoyl]-4-oxidanyl-2-azabicyclo[2.2.2]octan-3-yl]carbonylamino]-4-oxidanyl-butanoic acid, Caspase-1 | | Authors: | Brethon, A, Chantalat, L, Christin, O, Clary, L, Fournier, J.F, Gastreich, M, Harris, C, Pascau, J, Isabet, T, Rodeschin, V, Thoreau, E, Roche, D. | | Deposit date: | 2016-12-12 | | Release date: | 2017-12-20 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Crystal structure of human Caspase-1 with 2-((2-naphthoyl)-L-valyl)-4-hydroxy-N-((3S)-2-hydroxy-5-oxotetrahydrofuran-3-yl)-2-azabicyclo[2.2.2]octane-3-carboxamide (Compound 1)
To Be Published
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3P8E
 | | Crystal structure of human DIMETHYLARGININE DIMETHYLAMINOHYDROLASE-1 (DDAH-1) covalently bound with N5-(1-iminopentyl)-L-ornithine | | Descriptor: | N(G),N(G)-dimethylarginine dimethylaminohydrolase 1, N~5~-[(1S)-1-aminopentyl]-L-ornithine | | Authors: | Lluis, M, Wang, Y, Monzingo, A.F, Fast, W, Robertus, J.D. | | Deposit date: | 2010-10-13 | | Release date: | 2010-11-10 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.4946 Å) | | Cite: | Characterization of C-Alkyl Amidines as Bioavailable Covalent Reversible Inhibitors of Human DDAH-1.
Chemmedchem, 6, 2011
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3LT5
 | | X-ray Crystallographic structure of a Pseudomonas Aeruginosa Azoreductase in complex with balsalazide | | Descriptor: | (3E)-3-({4-[(2-carboxyethyl)carbamoyl]phenyl}hydrazono)-6-oxocyclohexa-1,4-diene-1-carboxylic acid, FLAVIN MONONUCLEOTIDE, FMN-dependent NADH-azoreductase 1, ... | | Authors: | Ryan, A, Laurieri, N, Westwood, I, Wang, C.-J, Lowe, E, Sim, E. | | Deposit date: | 2010-02-15 | | Release date: | 2010-05-12 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | A Novel Mechanism for Azoreduction
J.Mol.Biol., 400, 2010
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