3UQD
 
 | | Crystal structure of the Phosphofructokinase-2 from Escherichia coli in complex with substrates and products | | Descriptor: | 1,6-di-O-phosphono-beta-D-fructofuranose, 6-O-phosphono-beta-D-fructofuranose, 6-phosphofructokinase isozyme 2, ... | | Authors: | Pereira, H.M, Caniuguir, A, Baez, M, Cabrera, R, Babul, J. | | Deposit date: | 2011-11-20 | | Release date: | 2012-11-28 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.14 Å) | | Cite: | Studying the phosphoryl transfer mechanism of theE. coliphosphofructokinase-2: from X-ray structure to quantum mechanics/molecular mechanics simulations.
Chem Sci, 10, 2019
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2Z7W
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4OUE
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3V57
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3UMX
 | | Crystal structure of Pim1 kinase in complex with inhibitor (Z)-2-[(1H-indol-3-yl)methylene]-7-(azepan-1-ylmethyl)-6-hydroxybenzofuran-3(2H)-one | | Descriptor: | (2Z)-7-(azepan-1-ylmethyl)-6-hydroxy-2-(1H-indol-3-ylmethylidene)-1-benzofuran-3(2H)-one, Proto-oncogene serine/threonine-protein kinase pim-1, SULFATE ION | | Authors: | Parker, L.J, Handa, N, Yokoyama, S. | | Deposit date: | 2011-11-15 | | Release date: | 2012-08-08 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Flexibility of the P-loop of Pim-1 kinase: observation of a novel conformation induced by interaction with an inhibitor
Acta Crystallogr.,Sect.F, 68, 2012
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4OXS
 | | Structure of NavMS in complex with channel blocking compound | | Descriptor: | BROMIDE ION, HEGA-10, Ion transport protein, ... | | Authors: | Naylor, C.E, Bagneris, C, Wallace, B.A. | | Deposit date: | 2014-02-06 | | Release date: | 2014-06-04 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Prokaryotic NavMs channel as a structural and functional model for eukaryotic sodium channel antagonism.
Proc.Natl.Acad.Sci.USA, 111, 2014
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6JSZ
 | | BACE2 xaperone complex with N-{3-[(5R)-3-amino-5-methyl-9,9-dioxo-2,9lambda6-dithia-4-azaspiro[5.5]undec-3-en-5-yl]-4-fluorophenyl}-5-(fluoromethoxy)pyrazine-2-carboxamide | | Descriptor: | Beta-secretase 2, CHLORIDE ION, N-[3-[(5R)-3-azanyl-5-methyl-9,9-bis(oxidanylidene)-2,9$l^{6}-dithia-4-azaspiro[5.5]undec-3-en-5-yl]-4-fluoranyl-phenyl]-5-(fluoranylmethoxy)pyrazine-2-carboxamide, ... | | Authors: | Fujimoto, K, Matsuoka, E, Asada, N, Tadano, G, Yamamoto, T, Nakahara, K, Fuchino, K, Ito, H, Kanegawa, N, Moechars, D, Gijsen, H.J.M, Kusakabe, K.I. | | Deposit date: | 2019-04-08 | | Release date: | 2019-08-28 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.53 Å) | | Cite: | Structure-Based Design of Selective beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors: Targeting the Flap to Gain Selectivity over BACE2.
J.Med.Chem., 62, 2019
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4OUR
 | | Crystal structure of Arabidopsis thaliana phytochrome B photosensory module | | Descriptor: | 3-[5-[[(3~{R},4~{R})-3-ethyl-4-methyl-5-oxidanylidene-3,4-dihydropyrrol-2-yl]methyl]-2-[[5-[(4-ethyl-3-methyl-5-oxidanylidene-pyrrol-2-yl)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-1~{H}-pyrrol-2-yl]methyl]-4-methyl-1~{H}-pyrrol-3-yl]propanoic acid, GLYCEROL, Phytochrome B, ... | | Authors: | Sethe Burgie, E, Bussell, A.N, Walker, J.M, Dubiel, K, Vierstra, R.D. | | Deposit date: | 2014-02-18 | | Release date: | 2014-07-16 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (3.4 Å) | | Cite: | Crystal structure of the photosensing module from a red/far-red light-absorbing plant phytochrome.
Proc.Natl.Acad.Sci.USA, 111, 2014
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2Z3P
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2Z3Z
 | | Prolyl tripeptidyl aminopeptidase mutant E636A complexd with an inhibitor | | Descriptor: | Dipeptidyl aminopeptidase IV, SULFATE ION, [(2R)-1-(L-ALANYL-L-ISOLEUCYL)PYRROLIDIN-2-YL]BORONIC ACID | | Authors: | Xu, Y, Nakajima, Y, Ito, K, Yoshimoto, T. | | Deposit date: | 2007-06-09 | | Release date: | 2008-02-19 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Novel inhibitor for prolyl tripeptidyl aminopeptidase from Porphyromonas gingivalis and details of substrate-recognition mechanism
J.Mol.Biol., 375, 2008
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3UT9
 | | Crystal Structure of Nucleosome Core Particle Assembled with a Palindromic Widom '601' Derivative (NCP-601L) | | Descriptor: | 145-mer DNA, CHLORIDE ION, Histone H2A, ... | | Authors: | Chua, E.Y.D, Vasudevan, D, Davey, G.E, Wu, B, Davey, C.A. | | Deposit date: | 2011-11-25 | | Release date: | 2012-04-11 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | The mechanics behind DNA sequence-dependent properties of the nucleosome
Nucleic Acids Res., 40, 2012
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3UQ0
 | | Crystal structure of the post-catalytic product complex of polymerase lambda with an rAMP at the primer terminus. | | Descriptor: | 1,2-ETHANEDIOL, 5'-D(*CP*AP*GP*TP*AP*CP)-R(P*A)-3', 5'-D(*CP*GP*GP*CP*TP*GP*TP*AP*CP*TP*G)-3', ... | | Authors: | Gosavi, R.A, Moon, A.F, Kunkel, T.A, Pedersen, L.C, Bebenek, K. | | Deposit date: | 2011-11-18 | | Release date: | 2012-05-23 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.14 Å) | | Cite: | The catalytic cycle for ribonucleotide incorporation by human DNA Pol lambda
Nucleic Acids Res., 40, 2012
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2Z5S
 | | Molecular basis for the inhibition of p53 by Mdmx | | Descriptor: | Cellular tumor antigen p53, Mdm4 protein | | Authors: | Popowicz, G.M, Czarna, A, Rothweiler, U, Szwagierczak, A, Holak, T.A. | | Deposit date: | 2007-07-17 | | Release date: | 2007-11-06 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Molecular basis for the inhibition of p53 by Mdmx.
Cell Cycle, 6, 2007
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3UQY
 | | H2-reduced structure of E. coli hydrogenase-1 | | Descriptor: | CARBONMONOXIDE-(DICYANO) IRON, CHLORIDE ION, DODECYL-BETA-D-MALTOSIDE, ... | | Authors: | Volbeda, A, Fontecilla-Camps, J.C, Darnault, C. | | Deposit date: | 2011-11-21 | | Release date: | 2012-03-28 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.47 Å) | | Cite: | X-ray crystallographic and computational studies of the O2-tolerant [NiFe]-hydrogenase 1 from Escherichia coli.
Proc.Natl.Acad.Sci.USA, 109, 2012
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4OZW
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4P0N
 | | Crystal structure of PDE10a with a novel Imidazo[4,5-b]pyridine inhibitor | | Descriptor: | GLYCEROL, N-[cis-3-(2-methoxy-3H-imidazo[4,5-b]pyridin-3-yl)cyclobutyl]-1,3-benzothiazol-2-amine, N-[trans-3-(2-methoxy-3H-imidazo[4,5-b]pyridin-3-yl)cyclobutyl]-1,3-benzothiazol-2-amine, ... | | Authors: | Chmait, S. | | Deposit date: | 2014-02-21 | | Release date: | 2014-10-01 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.08 Å) | | Cite: | Discovery of Novel Imidazo[4,5-b]pyridines as Potent and Selective Inhibitors of Phosphodiesterase 10A (PDE10A).
Acs Med.Chem.Lett., 5, 2014
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3UWA
 | | Crystal structure of a probable peptide deformylase from synechococcus phage S-SSM7 | | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, RIIA-RIIB membrane-associated protein, ZINC ION | | Authors: | Lorimer, D, Abendroth, J, Edwards, T.E, Burgin, A, Segall, A, Rohwer, F. | | Deposit date: | 2011-12-01 | | Release date: | 2013-01-09 | | Last modified: | 2024-11-27 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structure and function of a cyanophage-encoded peptide deformylase.
ISME J, 7, 2013
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2Z9O
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2Z1G
 | | Crystal structure of E.coli RNase HI surface charged mutant(Q4R/T40E/Q72H/Q76K/Q80E/T92K/Q105K) | | Descriptor: | Ribonuclease HI | | Authors: | You, D.J, Fukuchi, S, Nishikawa, K, Koga, Y, Takano, K, Kanaya, S. | | Deposit date: | 2007-05-08 | | Release date: | 2007-11-13 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Protein Thermostabilization Requires a Fine-tuned Placement of Surface-charged Residues
J.Biochem.(Tokyo), 142, 2007
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3UWU
 | | Crystal structure of Staphylococcus Aureus triosephosphate isomerase complexed with glycerol-3-phosphate | | Descriptor: | CITRIC ACID, SN-GLYCEROL-3-PHOSPHATE, Triosephosphate isomerase | | Authors: | Mukherjee, S, Roychowdhury, A, Dutta, D, Das, A.K. | | Deposit date: | 2011-12-03 | | Release date: | 2012-10-17 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Crystal structures of triosephosphate isomerase from methicillin resistant Staphylococcus aureus MRSA252 provide structural insights into novel modes of ligand binding and unique conformations of catalytic loop
Biochimie, 94, 2012
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2ZA0
 | | Crystal structure of mouse glyoxalase I complexed with methyl-gerfelin | | Descriptor: | Glyoxalase I, ZINC ION, methyl 4-(2,3-dihydroxy-5-methylphenoxy)-2-hydroxy-6-methylbenzoate | | Authors: | Okumura, H, Kawatani, M, Osada, H. | | Deposit date: | 2007-09-26 | | Release date: | 2008-08-12 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | The identification of an osteoclastogenesis inhibitor through the inhibition of glyoxalase I
Proc.Natl.Acad.Sci.Usa, 105, 2008
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1ZNU
 | | Structure of cyclotide Kalata B1 in DPC micelles solution | | Descriptor: | Kalata B1 | | Authors: | Shenkarev, Z.O, Nadezhdin, K.D, Sobol, V.A, Sobol, A.G, Skjeldal, L, Arseniev, A.S. | | Deposit date: | 2005-05-12 | | Release date: | 2006-04-25 | | Last modified: | 2024-11-06 | | Method: | SOLUTION NMR | | Cite: | Conformation and mode of membrane interaction in cyclotides. Spatial structure of kalata B1 bound to a dodecylphosphocholine micelle.
Febs J., 273, 2006
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2ZAY
 | | Crystal structure of response regulator from Desulfuromonas acetoxidans | | Descriptor: | Response regulator receiver protein | | Authors: | Fedorov, A.A, Fedorov, E.V, Meyer, A, Sauder, J.M, Burley, S.K, Almo, S.C, New York SGX Research Center for Structural Genomics (NYSGXRC) | | Deposit date: | 2007-10-12 | | Release date: | 2007-10-23 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal structure of response regulator from Desulfuromonas acetoxidans.
To be Published
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4O7U
 | | Etherocomplex of Enteroccocus faecalis thymidylate synthase with 5-hydroxymethilene-6-hydrofolic acid and the phtalimidic inhibitor SS7 | | Descriptor: | 1,2-ETHANEDIOL, 4-{[(2S)-2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propyl]oxy}-3,5-dimethylphenyl acetate, 5-HYDROXYMETHYLENE-6-HYDROFOLIC ACID, ... | | Authors: | Mangani, S, Pozzi, C. | | Deposit date: | 2013-12-26 | | Release date: | 2014-12-31 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | X-ray crystal structures of Enterococcus faecalis thymidylate synthase with folate binding site inhibitors.
Eur.J.Med.Chem., 123, 2016
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3UXM
 | | Structure Guided Development of Novel Thymidine Mimetics targeting Pseudomonas aeruginosa Thymidylate Kinase: from Hit to Lead Generation | | Descriptor: | 5'-deoxy-5'-fluorothymidine, MAGNESIUM ION, Thymidylate kinase | | Authors: | Choi, J.Y, Plummer, M.S, Starr, J, Desbonnet, C.R, Soutter, H.H, Chang, J, Miller, J.R, Dillman, K, Miller, A.A, Roush, W.R. | | Deposit date: | 2011-12-05 | | Release date: | 2012-02-01 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structure guided development of novel thymidine mimetics targeting Pseudomonas aeruginosa thymidylate kinase: from hit to lead generation.
J.Med.Chem., 55, 2012
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