4DL9
 
 | | Crystal structure of S-nitrosoglutathione reductase from tomato (Solanum lycopersicum) in complex with NAD+ | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Alcohol dehydrogenase class III, GLYCEROL, ... | | Authors: | Kopecny, D, Tylichova, M, Briozzo, P. | | Deposit date: | 2012-02-06 | | Release date: | 2012-12-26 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Structural and functional characterization of a plant S-nitrosoglutathione reductase from Solanum lycopersicum.
Biochimie, 95, 2013
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4DL8
 | | Crystal structure of Trypanosoma brucei dUTPase with dUMP, planar [AlF3-OPO3] transition state analogue, Mg2+, and Na+ | | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, ALUMINUM FLUORIDE, Deoxyuridine triphosphatase, ... | | Authors: | Hemsworth, G.R, Gonzalez-Pacanowska, D, Wilson, K.S. | | Deposit date: | 2012-02-06 | | Release date: | 2013-08-07 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.698 Å) | | Cite: | On the catalytic mechanism of dimeric dUTPases.
Biochem.J., 456, 2013
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4I02
 | | structure of the mutant Catabolite gene activator protein V140A | | Descriptor: | ADENOSINE-3',5'-CYCLIC-MONOPHOSPHATE, Catabolite gene activator | | Authors: | Pohl, E, Townsend, P.D, Rodgers, T, Burnell, D, McLeish, T.C.B, Wilson, M.R, Cann, M.J. | | Deposit date: | 2012-11-16 | | Release date: | 2013-10-30 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Modulation of global low-frequency motions underlies allosteric regulation: demonstration in CRP/FNR family transcription factors.
Plos Biol., 11, 2013
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4IAR
 | | Crystal structure of the chimeric protein of 5-HT1B-BRIL in complex with ergotamine (PSI Community Target) | | Descriptor: | (2S)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, Chimera protein of human 5-hydroxytryptamine receptor 1B and E. Coli soluble cytochrome b562, Ergotamine | | Authors: | Wang, C, Jiang, Y, Ma, J, Wu, H, Wacker, D, Katritch, V, Han, G.W, Liu, W, Huang, X, Vardy, E, McCorvy, J.D, Gao, X, Zhou, E.X, Melcher, K, Zhang, C, Bai, F, Yang, H, Yang, L, Jiang, H, Roth, B.L, Cherezov, V, Stevens, R.C, Xu, H.E, GPCR Network (GPCR) | | Deposit date: | 2012-12-07 | | Release date: | 2013-03-13 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Structural basis for molecular recognition at serotonin receptors.
Science, 340, 2013
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1MO0
 | | Structural Genomics Of Caenorhabditis Elegans: Triose Phosphate Isomerase | | Descriptor: | ACETATE ION, SULFATE ION, Triosephosphate isomerase | | Authors: | Symersky, J, Li, S, Finley, J, Liu, Z.-J, Qui, H, Luan, C.H, Carson, M, Tsao, J, Johnson, D, Lin, G, Zhao, J, Thomas, W, Nagy, L.A, Sha, B, DeLucas, L.J, Wang, B.-C, Luo, M, Southeast Collaboratory for Structural Genomics (SECSG) | | Deposit date: | 2002-09-06 | | Release date: | 2002-09-13 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structural genomics of Caenorhabditis elegans: triosephosphate isomerase
Proteins, 51, 2003
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4HSG
 | | Crystal structure of human PRMT3 in complex with an allosteric inhibitor (PRMT3- KTD) | | Descriptor: | 1-(1,2,3-benzothiadiazol-6-yl)-3-(2-oxo-2-phenylethyl)urea, PRMT3 protein, UNKNOWN ATOM OR ION | | Authors: | Dobrovetsky, E, Dong, A, Liu, F, Li, F, Tempel, W, Siarheyeva, A, Hajian, T, Smil, D, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Brown, P.J, Schapira, M, Jin, J, Vedadi, M, Structural Genomics Consortium (SGC) | | Deposit date: | 2012-10-30 | | Release date: | 2012-12-05 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Exploiting an allosteric binding site of PRMT3 yields potent and selective inhibitors.
J. Med. Chem., 56, 2013
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4DOY
 | | Crystal structure of Dibenzothiophene desulfurization enzyme C | | Descriptor: | Dibenzothiophene desulfurization enzyme C, GLYCEROL | | Authors: | Liu, S, Zhang, C, Zhu, D, Gu, L. | | Deposit date: | 2012-02-12 | | Release date: | 2013-02-13 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.789 Å) | | Cite: | Crystal structure of DszC from Rhodococcus sp. XP at 1.79 angstrom
Proteins, 82, 2014
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4DPD
 | | WILD TYPE PLASMODIUM FALCIPARUM DIHYDROFOLATE REDUCTASE-THYMIDYLATE SYNTHASE (PfDHFR-TS), DHF COMPLEX, NADP+, dUMP | | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, Bifunctional dihydrofolate reductase-thymidylate synthase, DIHYDROFOLIC ACID, ... | | Authors: | Yuthavong, Y, Vilaivan, T, Kamchonwongpaisan, S, Charman, S.A, McLennan, D.N, White, K.L, Vivas, L, Bongard, E, Chitnumsub, P, Tarnchompoo, B, Thongphanchang, C, Taweechai, S, Vanichtanakul, J, Arwon, U, Fantauzzi, P, Yuvaniyama, J, Charman, W.N, Matthews, D. | | Deposit date: | 2012-02-13 | | Release date: | 2012-11-14 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Malarial dihydrofolate reductase as a paradigm for drug development against a resistance-compromised target
Proc.Natl.Acad.Sci.USA, 109, 2012
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4EH2
 | | Human p38 MAP kinase in complex with NP-F1 and RL87 | | Descriptor: | 3-phenylquinazolin-4(3H)-one, Mitogen-activated protein kinase 14, N~4~-cyclopropyl-2-phenylquinazoline-4,7-diamine | | Authors: | Over, B, Gruetter, C, Waldmann, H, Rauh, D. | | Deposit date: | 2012-04-02 | | Release date: | 2012-12-05 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Natural-product-derived fragments for fragment-based ligand discovery.
Nat Chem, 5, 2012
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4EOO
 | | Thr 160 phosphorylated CDK2 Q131E - human cyclin A3 complex with ATP | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Cyclin-A2, Cyclin-dependent kinase 2, ... | | Authors: | Echalier, A, Cot, E, Camasses, A, Hodimont, E, Hoh, F, Sheinerman, F, Krasinska, L, Fisher, D. | | Deposit date: | 2012-04-14 | | Release date: | 2013-02-06 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | An integrated chemical biology approach provides insight into Cdk2 functional redundancy and inhibitor sensitivity.
Chem.Biol., 19, 2012
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4I67
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4HY3
 | | Crystal structure of a phosphoglycerate oxidoreductase from rhizobium etli | | Descriptor: | phosphoglycerate oxidoreductase | | Authors: | Kumaran, D, Chamala, S, Evans, B, Foti, R, Gizzi, A, Hillerich, B, Kar, A, Lafleur, J, Seidel, R, Villigas, G, Zencheck, W, Almo, S.C, Swaminathan, S, New York Structural Genomics Research Consortium (NYSGRC) | | Deposit date: | 2012-11-12 | | Release date: | 2012-12-12 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Crystal structure of a phosphoglycerate oxidoreductase from rhizobium etli
To be Published
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4EL9
 | | Structure of N-terminal kinase domain of RSK2 with afzelin | | Descriptor: | 5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl 6-deoxy-alpha-L-mannopyranoside, Ribosomal protein S6 kinase alpha-3 | | Authors: | Utepbergenov, D, Derewenda, U, Derewenda, Z.S. | | Deposit date: | 2012-04-10 | | Release date: | 2012-09-05 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Insights into the Inhibition of the p90 Ribosomal S6 Kinase (RSK) by the Flavonol Glycoside SL0101 from the 1.5 A Crystal Structure of the N-Terminal Domain of RSK2 with Bound Inhibitor.
Biochemistry, 51, 2012
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4I2P
 | | Crystal structure of HIV-1 reverse transcriptase in complex with rilpivirine (TMC278) based analogue | | Descriptor: | (2E)-3-[4-({6-[(4-methoxyphenyl)amino]-7H-purin-2-yl}amino)-3,5-dimethylphenyl]prop-2-enenitrile, Gag-Pol polyprotein | | Authors: | Patel, D, Bauman, J.D, Das, K, Arnold, E. | | Deposit date: | 2012-11-22 | | Release date: | 2013-01-16 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.2964 Å) | | Cite: | A comparison of the ability of rilpivirine (TMC278) and selected analogues to inhibit clinically relevant HIV-1 reverse transcriptase mutants.
Retrovirology, 9, 2012
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4I0B
 | | structure of the mutant Catabolite gene activator protein H160L | | Descriptor: | ADENOSINE-3',5'-CYCLIC-MONOPHOSPHATE, Catabolite gene activator | | Authors: | Pohl, E, Townsend, P.D, Rodgers, T, Burnell, D, McLeish, T.C.B, Wilson, M.R, Cann, M.J. | | Deposit date: | 2012-11-16 | | Release date: | 2013-10-30 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Modulation of global low-frequency motions underlies allosteric regulation: demonstration in CRP/FNR family transcription factors.
Plos Biol., 11, 2013
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4I0N
 | | Pore forming protein | | Descriptor: | 1,2-ETHANEDIOL, MAGNESIUM ION, Necrotic enteritis toxin B | | Authors: | Yan, X, Porter, C.J, Hardy, S.P, Steer, D, Smith, A.I, Quinset, N, Hughes, V, Cheung, J.K, Keyburn, A.L, Kaldhusdal, M, Moore, R.J, Bannam, T.L, Whisstock, J.C, Rood, J.I. | | Deposit date: | 2012-11-16 | | Release date: | 2013-03-20 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structural and functional analysis of the pore-forming toxin NetB from Clostridium perfringens
MBio, 4, 2013
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4I11
 | | Structure-based design of novel dihydroisoquinoline BACE-1 inhibitors that do not engage the catalytic aspartates. | | Descriptor: | Beta-secretase 1, N-(3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)-L-phenylalanine, ZINC ION | | Authors: | Bowers, B, Xu, Y, Yuan, S, Probst, G.D, Hom, R.K, Chan, W, Konradi, A.W, Sham, H.L, Zhu, Y.L, Beroza, P, Pan, H, Brecht, E, Yao, N, Lougheed, J, Artis, D.R, Tam, D, Bova, M. | | Deposit date: | 2012-11-19 | | Release date: | 2013-03-06 | | Last modified: | 2013-04-24 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Structure-based design of novel dihydroisoquinoline BACE-1 inhibitors that do not engage the catalytic aspartates.
Bioorg.Med.Chem.Lett., 23, 2013
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4E7W
 | | Structure of GSK3 from Ustilago maydis | | Descriptor: | Glycogen Synthase Kinase 3 | | Authors: | Gruetter, C, Rauh, D. | | Deposit date: | 2012-03-19 | | Release date: | 2012-05-16 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (3.3 Å) | | Cite: | Targeting GSK3 from Ustilago maydis: Type-II Kinase Inhibitors as Potential Antifungals.
Acs Chem.Biol., 7, 2012
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4I50
 | | Crystal structure of tubulin-stathmin-TTL-Epothilone A complex | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, CHLORIDE ION, ... | | Authors: | Prota, A.E, Bargsten, K, Zurwerra, D, Field, J.J, Diaz, J.F, Altmann, K.H, Steinmetz, M.O. | | Deposit date: | 2012-11-28 | | Release date: | 2013-01-23 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Molecular Mechanism of Action of Microtubule-Stabilizing Anticancer Agents.
Science, 339, 2013
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4I69
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4I8G
 | | Bovine trypsin at 0.8 resolution | | Descriptor: | BENZAMIDINE, CALCIUM ION, Cationic trypsin, ... | | Authors: | Dauter, Z, Liebschner, D, Dauter, M, Brzuszkiewicz, A. | | Deposit date: | 2012-12-03 | | Release date: | 2012-12-19 | | Last modified: | 2013-09-18 | | Method: | X-RAY DIFFRACTION (0.8 Å) | | Cite: | On the reproducibility of protein crystal structures: five atomic resolution structures of trypsin.
Acta Crystallogr.,Sect.D, 69, 2013
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4I9B
 | | Structure of aminoaldehyde dehydrogenase 1 from Solanum lycopersium (SlAMADH1) with a thiohemiacetal intermediate | | Descriptor: | (2-hydroxyethoxy)acetaldehyde, 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Morera, S, Vigouroux, A, Kopecny, D. | | Deposit date: | 2012-12-05 | | Release date: | 2013-02-20 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Plant ALDH10 family: identifying critical residues for substrate specificity and trapping a thiohemiacetal intermediate.
J.Biol.Chem., 288, 2013
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4I8Q
 | | Structure of the aminoaldehyde dehydrogenase 1 E260A mutant from Solanum lycopersicum (SlAMADH1-E260A) | | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | | Authors: | Morera, S, Vigouroux, A, Kopecny, D. | | Deposit date: | 2012-12-04 | | Release date: | 2013-02-20 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Plant ALDH10 family: identifying critical residues for substrate specificity and trapping a thiohemiacetal intermediate.
J.Biol.Chem., 288, 2013
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4EWO
 | | Design and synthesis of potent hydroxyethylamine (hea) bace-1 inhibitors | | Descriptor: | Beta-secretase 1, N-[(2S,3R)-4-{[(4S)-2-(2,2-dimethylpropyl)-6,6-dimethyl-4,5,6,7-tetrahydro-2H-indazol-4-yl]amino}-3-hydroxy-1-phenylbutan-2-yl]acetamide | | Authors: | Borkakoti, N, Lindberg, J, Derbyshire, D. | | Deposit date: | 2012-04-27 | | Release date: | 2012-10-31 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Design and synthesis of potent hydroxyethylamine (HEA) BACE-1 inhibitors carrying prime side 4,5,6,7-tetrahydrobenzazole and 4,5,6,7-tetrahydropyridinoazole templates.
Bioorg.Med.Chem.Lett., 22, 2012
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4EEN
 | | crystal structure of HAD FAMILY HYDROLASE DR_1622 from Deinococcus radiodurans R1 (TARGET EFI-501256) with bound magnesium | | Descriptor: | Beta-phosphoglucomutase-related protein, CHLORIDE ION, MAGNESIUM ION | | Authors: | Patskovsky, Y, Toro, R, Bhosle, R, Hillerich, B, Seidel, R.D, Washington, E, Scott Glenn, A, Chowdhury, S, Evans, B, Hammonds, J, Zencheck, W.D, Imker, H.J, Gerlt, J.A, Allen, K.N, Dunaway-Mariano, D, Almo, S.C, Enzyme Function Initiative (EFI) | | Deposit date: | 2012-03-28 | | Release date: | 2012-04-18 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Crystal structure of HAD HYDROLASE DR_1622 Deinococcus radiodurans R1 (TARGET EFI-501256)
To be Published
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