8YQ8
 
 | | Quadruple mutant (N51I+C59R+S108N+I164L) Plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS V1/S) complexed with FB8, NADPH and dUMP | | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 4-[4-[4-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]oxybutoxy]phenyl]benzoic acid, Bifunctional dihydrofolate reductase-thymidylate synthase, ... | | Authors: | Vanichtanankul, J, Vitsupakorn, D, Saeyang, T, Arwon, U, Hoarau, M, Decharuangsilp, S, Kamchonwongpaisan, S, Yuthavong, Y. | | Deposit date: | 2024-03-19 | | Release date: | 2024-09-11 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Novel flexible biphenyl Pf DHFR inhibitors with improved antimalarial activity.
Rsc Med Chem, 15, 2024
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2ZCV
 | | Crystal structure of NADPH-dependent quinone oxidoreductase QOR2 complexed with NADPH from escherichia coli | | Descriptor: | COPPER (II) ION, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, SULFATE ION, ... | | Authors: | Kim, I.K, Yim, H.S, Kim, M.K, Kim, D.W, Kim, Y.M, Cha, S.S, Kang, S.O. | | Deposit date: | 2007-11-13 | | Release date: | 2008-05-27 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Crystal structure of a new type of NADPH-dependent quinone oxidoreductase (QOR2) from Escherichia coli
J.Mol.Biol., 379, 2008
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4DT3
 | | Crystal structure of zinc-charged lysozyme | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Lysozyme C, ... | | Authors: | An, Y.J, Jeong, C.S, Cha, S.S. | | Deposit date: | 2012-02-20 | | Release date: | 2012-09-12 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Experimental phasing using zinc anomalous scattering
Acta Crystallogr.,Sect.D, 68, 2012
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1SMA
 | | CRYSTAL STRUCTURE OF A MALTOGENIC AMYLASE | | Descriptor: | MALTOGENIC AMYLASE | | Authors: | Kim, J.S, Cha, S.S, Oh, B.H. | | Deposit date: | 1999-04-21 | | Release date: | 2000-04-26 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Crystal structure of a maltogenic amylase provides insights into a catalytic versatility.
J.Biol.Chem., 274, 1999
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3OUR
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4QDI
 | | Crystal structure II of MurF from Acinetobacter baumannii | | Descriptor: | 1,2-ETHANEDIOL, ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | An, Y.J, Jeong, C.S, Cha, S.S. | | Deposit date: | 2014-05-13 | | Release date: | 2015-04-01 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | ATP-binding mode including a carbamoylated lysine and two Mg(2+) ions, and substrate-binding mode in Acinetobacter baumannii MurF
Biochem.Biophys.Res.Commun., 450, 2014
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4QF5
 | | Crystal structure I of MurF from Acinetobacter baumannii | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, UDP-N-acetylmuramoyl-tripeptide--D-alanyl-D-alanine ligase | | Authors: | An, Y.J, Jeong, C.S, Cha, S.S. | | Deposit date: | 2014-05-19 | | Release date: | 2015-04-01 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | ATP-binding mode including a carbamoylated lysine and two Mg(2+) ions, and substrate-binding mode in Acinetobacter baumannii MurF
Biochem.Biophys.Res.Commun., 450, 2014
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2JG7
 | | Crystal structure of Seabream Antiquitin and Elucidation of its substrate specificity | | Descriptor: | ANTIQUITIN, NICOTINAMIDE-ADENINE-DINUCLEOTIDE | | Authors: | Tang, W.K, Wong, K.B, Cha, S.S, Lee, H.S, Cheng, C.H.K, Fong, W.P. | | Deposit date: | 2007-02-09 | | Release date: | 2008-05-13 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.83 Å) | | Cite: | The Crystal Structure of Seabream Antiquitin Reveals the Structural Basis of its Substrate Specificity.
FEBS Lett., 582, 2008
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4DWZ
 | | Crystal Structure of Ton_0340 | | Descriptor: | Hypothetical protein TON_0340, ZINC ION | | Authors: | Lee, S.G, Lee, K.H, Cha, S.S, Oh, B.H. | | Deposit date: | 2012-02-27 | | Release date: | 2013-01-16 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Experimental phasing using zinc anomalous scattering
Acta Crystallogr.,Sect.D, 68, 2012
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4FC5
 | | Crystal Structure of Ton_0340 | | Descriptor: | Putative uncharacterized protein, ZINC ION | | Authors: | Lee, S.G, Lee, K.H, An, Y.J, Cha, S.S, Oh, B.H. | | Deposit date: | 2012-05-24 | | Release date: | 2012-09-12 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Experimental phasing using zinc anomalous scattering
Acta Crystallogr.,Sect.D, 68, 2012
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4WR2
 | | Crystal structure of a putative pyrimidine-specific ribonucleoside hydrolase (RihA) Protein from Shewanella loihica PV-4 (SHEW_0697, Target PSI-029635) with divalent cation and PEG 400 bound at the active site | | Descriptor: | CALCIUM ION, PENTAETHYLENE GLYCOL, Pyrimidine-specific ribonucleoside hydrolase RihA | | Authors: | Himmel, D.M, Bhosle, R, Toro, R, Hillerich, B, Gizzi, A, Garforth, S, Kar, A, Chan, M.K, Lafluer, J, Patel, H, Matikainen, B, Chamala, S, Lim, S, Celikgil, A, Villegas, G, Evans, B, Love, J, Fiser, A, Seidel, R.D, Bonanno, J.B, Almo, S.C, New York Structural Genomics Research Consortium (NYSGRC) | | Deposit date: | 2014-10-22 | | Release date: | 2014-11-12 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Crystal structure of a putative pyrimidine-specific ribonucleoside hydrolase (RihA) Protein from Shewanella loihica PV-4 (SHEW_0697, Target PSI-029635) with divalent cation and PEG 400 bound at the active site
To be published
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2PQJ
 | | Crystal structure of active ribosome inactivating protein from maize (b-32), complex with adenine | | Descriptor: | ADENINE, Ribosome-inactivating protein 3 | | Authors: | Mak, A.N.S, Au, S.W.N, Cha, S.S, Young, J.A, Wong, K.B, Shaw, P.C. | | Deposit date: | 2007-05-02 | | Release date: | 2008-02-12 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structure-function study of maize ribosome-inactivating protein: implications for the internal inactivation region and the sole glutamate in the active site.
Nucleic Acids Res., 35, 2007
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2PQI
 | | Crystal structure of active ribosome inactivating protein from maize (b-32) | | Descriptor: | Ribosome-inactivating protein 3 | | Authors: | Mak, A.N.S, Wong, Y.T, Young, J.A, Cha, S.S, Sze, K.H, Au, S.W.N, Wong, K.B, Shaw, P.C. | | Deposit date: | 2007-05-02 | | Release date: | 2008-02-12 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structure-function study of maize ribosome-inactivating protein: implications for the internal inactivation region and the sole glutamate in the active site.
Nucleic Acids Res., 35, 2007
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2PQG
 | | Crystal structure of inactive ribosome inactivating protein from maize (b-32) | | Descriptor: | Ribosome-inactivating protein 3 | | Authors: | Mak, A.N.S, Wong, Y.T, Young, J.A, Cha, S.S, Sze, K.H, Au, S.W.N, Wong, K.B, Shaw, P.C. | | Deposit date: | 2007-05-02 | | Release date: | 2008-02-19 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.38 Å) | | Cite: | Structure-function study of maize ribosome-inactivating protein: implications for the internal inactivation region and the sole glutamate in the active site.
Nucleic Acids Res., 35, 2007
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4XI3
 | | Estrogen Receptor Alpha Ligand Binding Domain in Complex with Bazedoxifene | | Descriptor: | Bazedoxifene, Estrogen receptor | | Authors: | Fanning, S.W, Mayne, C.G, Toy, W, Carlson, K, Greene, B, Nowak, J, Walter, R, Panchamukhi, S, Tajhorshid, E, Nettles, K.W, Chandarlapaty, S, Katzenellenbogen, J, Greene, G.L. | | Deposit date: | 2015-01-06 | | Release date: | 2016-01-13 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.491 Å) | | Cite: | The SERM/SERD bazedoxifene disrupts ESR1 helix 12 to overcome acquired hormone resistance in breast cancer cells.
Elife, 7, 2018
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4WF1
 | | Crystal structure of the E. coli ribosome bound to negamycin. | | Descriptor: | 16S rRNA, 23S rRNA, 30S ribosomal protein S10, ... | | Authors: | Olivier, N.B, Altman, R.B, Noeske, J, Basarab, G.S, Code, E, Ferguson, A.D, Gao, N, Huang, J, Juette, M.F, Livchak, S, Miller, M.D, Prince, D.B, Cate, J.H.D, Buurman, E.T, Blanchard, S.C. | | Deposit date: | 2014-09-11 | | Release date: | 2014-11-05 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (3.09 Å) | | Cite: | Negamycin induces translational stalling and miscoding by binding to the small subunit head domain of the Escherichia coli ribosome.
Proc.Natl.Acad.Sci.USA, 111, 2014
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4UYN
 | | SAR156497 an exquisitely selective inhibitor of Aurora kinases | | Descriptor: | AURORA KINASE A, ethyl (9S)-9-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]-8-hydroxy-5,6,7,9-tetrahydro-2H-pyrrolo[3,4-b]quinoline-3-carboxylate | | Authors: | Carry, J.C, Clerc, F, Minoux, H, Schio, L, Mauger, J, Nair, A, Parmantier, E, Lemoigne, R, Delorme, C, Nicolas, J.P, Krick, A, Abecassis, P.Y, Crocq-Stuerga, V, Pouzieux, S, Delarbre, L, Maignan, S, Bertrand, T, Bjergarde, K, Ma, N, Lachaud, S, Guizani, H, Lebel, R, Doerflinger, G, Monget, S, Perron, S, Gasse, F, Angouillant-Boniface, O, Filoche-Romme, B, Murer, M, Gontier, S, Prevost, C, Monteiro, M.L, Combeau, C. | | Deposit date: | 2014-09-02 | | Release date: | 2014-11-19 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Sar156497, an Exquisitely Selective Inhibitor of Aurora Kinases.
J.Med.Chem., 58, 2015
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4WUY
 | | Crystal Structure of Protein Lysine Methyltransferase SMYD2 in complex with LLY-507, a Cell-Active, Potent and Selective Inhibitor | | Descriptor: | 5-cyano-2'-{4-[2-(3-methyl-1H-indol-1-yl)ethyl]piperazin-1-yl}-N-[3-(pyrrolidin-1-yl)propyl]biphenyl-3-carboxamide, GLYCEROL, N-lysine methyltransferase SMYD2, ... | | Authors: | Nguyen, H, Allali-Hassani, A, Antonysamy, S, Chang, S, Chen, L.H, Curtis, C, Emtage, S, Fan, L, Gheyi, T, Li, F, Liu, S, Martin, J.R, Mendel, D, Olsen, J.B, Pelletier, L, Shatseva, T, Wu, S, Zhang, F.F, Arrowsmith, C.H, Brown, P.J, Campbell, R.M, Garcia, B.A, Barsyte-Lovejoy, D, Mader, M, Vedadi, M. | | Deposit date: | 2014-11-04 | | Release date: | 2015-04-08 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | LLY-507, a Cell-active, Potent, and Selective Inhibitor of Protein-lysine Methyltransferase SMYD2.
J.Biol.Chem., 290, 2015
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6X5J
 | | Discovery of Hydroxy Pyrimidine Factor IXa Inhibitors | | Descriptor: | 2-(4-HYDROXY-5-PHENYL-1H-PYRAZOL-3-YL)-1H-BENZOIMIDAZOLE-5-CARBOXAMIDINE, CITRIC ACID, Coagulation factor IX, ... | | Authors: | Jayne, C.L, Andreani, T, Chan, T, Chelliah, M.V, Clasby, M.C, Dwyer, M, Eagen, K.A, Fried, S, Greenlee, W.J, Guo, Z, Hawes, B, Hruza, A, Ingram, R, Keertikar, K.M, Neelamkavil, S, Reichert, P, Xia, Y, Chackalamannil, S. | | Deposit date: | 2020-05-26 | | Release date: | 2020-06-24 | | Method: | X-RAY DIFFRACTION (2.513 Å) | | Cite: | Discovery of hydroxy pyrimidine Factor IXa inhibitors.
Bioorg.Med.Chem.Lett., 30, 2020
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6X5L
 | | Discovery of Hydroxy Pyrimidine Factor IXa Inhibitors | | Descriptor: | 4-{[5-hydroxy-6-(4-methylphenyl)pyrimidin-4-yl]amino}benzene-1-carboximidamide, CITRIC ACID, Coagulation factor IX, ... | | Authors: | Jayne, C.L, Andreani, T, Chan, T, Chelliah, M.V, Clasby, M.C, Dwyer, M, Eagen, K.A, Fried, S, Greenlee, W.J, Guo, Z, Hawes, B, Hruza, A, Ingram, R, Keertikar, K.M, Neelamkavil, S, Reichert, P, Xia, Y, Chackalamannil, S. | | Deposit date: | 2020-05-26 | | Release date: | 2020-06-24 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.246 Å) | | Cite: | Discovery of hydroxy pyrimidine Factor IXa inhibitors.
Bioorg.Med.Chem.Lett., 30, 2020
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6X5P
 | | Discovery of Hydroxy Pyrimidine Factor IXa Inhibitors | | Descriptor: | 3-chloro-4-{[5-hydroxy-6-(4-methylphenyl)pyrimidin-4-yl]amino}benzene-1-carboximidamide, CITRIC ACID, Coagulation factor IX, ... | | Authors: | Jayne, C.L, Andreani, T, Chan, T, Chelliah, M.V, Clasby, M.C, Dwyer, M, Eagen, K.A, Fried, S, Greenlee, W.J, Guo, Z, Hawes, B, Hruza, A, Ingram, R, Keertikar, K.M, Neelamkavil, S, Reichert, P, Xia, Y, Chackalamannil, S. | | Deposit date: | 2020-05-26 | | Release date: | 2020-06-24 | | Method: | X-RAY DIFFRACTION (1.997 Å) | | Cite: | Discovery of hydroxy pyrimidine Factor IXa inhibitors.
Bioorg.Med.Chem.Lett., 30, 2020
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6Q8P
 | | Structure of CLK1 with bound N-methyl-10-nitropyrido[3,4-g]quinazolin-2-amine | | Descriptor: | Dual specificity protein kinase CLK1, POTASSIUM ION, ~{N}-methyl-10-nitro-pyrido[3,4-g]quinazolin-2-amine | | Authors: | Joerger, A.C, Chatterjee, D, Schroeder, M, Tazarki, H, Zeinyeh, W, Esvan, Y.J, Khiari, J, Josselin, B, Baratte, B, Bach, S, Ruchaud, S, Anizon, F, Giraud, F, Moreau, P, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2018-12-15 | | Release date: | 2019-02-20 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | New pyrido[3,4-g]quinazoline derivatives as CLK1 and DYRK1A inhibitors: synthesis, biological evaluation and binding mode analysis.
Eur J Med Chem, 166, 2019
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8V15
 | | Human SIRT3 bound to p53-AMC peptide, Carba-NAD, and Honokiol | | Descriptor: | (1P)-3',5-di(prop-2-en-1-yl)[1,1'-biphenyl]-2,4'-diol, CARBA-NICOTINAMIDE-ADENINE-DINUCLEOTIDE, GLN-PRO-LYS-FDL, ... | | Authors: | Chakrabarti, R, Ghosh, A, Guan, X, Upadhyay, A, Dumpati, R.K, Munshi, S, Roy, S, Chall, S, Rahnamoun, A, Reverdy, C, Errasti, G, Delacroix, T. | | Deposit date: | 2023-11-19 | | Release date: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Computationally Driven Discovery and Characterization of SIRT3 Activating Compounds that Fully Recover Catalytic Activity under NAD+ Depletion
biorxiv, 2023
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8V2N
 | | Human SIRT3 co-crystallized with ligands, including p53-AMC peptide and Carba-NAD | | Descriptor: | CARBA-NICOTINAMIDE-ADENINE-DINUCLEOTIDE, GLN-PRO-LYS-FDL, NAD-dependent protein deacetylase sirtuin-3, ... | | Authors: | Chakrabarti, R, Ghosh, A, Guan, X, Upadhyay, A, Dumpati, R.K, Munshi, S, Roy, S, Chall, S, Rahnamoun, A, Reverdy, C, Errasti, G, Delacroix, T. | | Deposit date: | 2023-11-23 | | Release date: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.74 Å) | | Cite: | Computationally Driven Discovery and Characterization of SIRT3 Activating Compounds that Fully Recover Catalytic Activity under NAD+ Depletion
biorxiv, 2023
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4WOI
 | | 4,5-linked aminoglycoside antibiotics regulate the bacterial ribosome by targeting dynamic conformational processes within intersubunit bridge B2 | | Descriptor: | 16S ribosomal RNA, 23S ribosomal RNA, 30S ribosomal protein S10, ... | | Authors: | Pulk, A, Cate, J.H.D, Blanchard, S, Wasserman, M, Altman, R, Zhou, Z, Zinder, J, Green, K, Garneau-Tsodikova, S. | | Deposit date: | 2014-10-15 | | Release date: | 2015-08-05 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Chemically related 4,5-linked aminoglycoside antibiotics drive subunit rotation in opposite directions.
Nat Commun, 6, 2015
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