4ENV
| Structure of the S234I variant of E. coli KatE | Descriptor: | CIS-HEME D HYDROXYCHLORIN GAMMA-SPIROLACTONE, Catalase HPII, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Loewen, P.C, Jha, V. | Deposit date: | 2012-04-13 | Release date: | 2012-05-02 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Influence of main channel structure on H(2)O(2) access to the heme cavity of catalase KatE of Escherichia coli. Arch.Biochem.Biophys., 526, 2012
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4EP8
| Initial Urease Structure for Radiation Damage Experiment at 100 K | Descriptor: | NICKEL (II) ION, Urease subunit alpha, Urease subunit beta, ... | Authors: | Warkentin, M, Badeau, R, Hopkins, J.B, Thorne, R.E. | Deposit date: | 2012-04-17 | Release date: | 2012-08-29 | Last modified: | 2013-01-23 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Spatial distribution of radiation damage to crystalline proteins at 25-300 K. Acta Crystallogr.,Sect.D, 68, 2012
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4EH9
| Human p38 MAP kinase in complex with NP-F11 and RL87 | Descriptor: | (1R,5S)-3-[4-(trifluoromethyl)benzoyl]-1,2,3,4,5,6-hexahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-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 (2.1 Å) | Cite: | Natural-product-derived fragments for fragment-based ligand discovery. Nat Chem, 5, 2012
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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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4ETV
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4EU8
| Succinyl-CoA:acetate CoA-transferase (AarCH6-S71A) in complex with CoA | Descriptor: | CHLORIDE ION, COENZYME A, Succinyl-CoA:acetate coenzyme A transferase | Authors: | Mullins, E.A, Kappock, T.J. | Deposit date: | 2012-04-25 | Release date: | 2012-10-10 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.809 Å) | Cite: | Crystal Structures of Acetobacter aceti Succinyl-Coenzyme A (CoA):Acetate CoA-Transferase Reveal Specificity Determinants and Illustrate the Mechanism Used by Class I CoA-Transferases. Biochemistry, 51, 2012
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4EUN
| Crystal structure of a sugar kinase (Target EFI-502144 from Janibacter sp. HTCC2649), unliganded structure | Descriptor: | SULFATE ION, thermoresistant glucokinase | Authors: | Vetting, M.W, Toro, R, Bhosle, R, Al Obaidi, N.F, Morisco, L.L, Wasserman, S.R, Sojitra, S, Washington, E, Scott Glenn, A, Chowdhury, S, Evans, B, Hammonds, J, Hillerich, B, Love, J, Seidel, R.D, Imker, H.J, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI) | Deposit date: | 2012-04-25 | Release date: | 2012-05-16 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Crystal structure of a sugar kinase (Target EFI-502144 from Janibacter sp. HTCC2649), unliganded structure To be Published
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4EBU
| Crystal structure of a sugar kinase (Target EFI-502312) from Oceanicola granulosus, with bound AMP/ADP crystal form I | Descriptor: | 2-dehydro-3-deoxygluconokinase, ADENOSINE MONOPHOSPHATE, ADENOSINE-5'-DIPHOSPHATE, ... | Authors: | Vetting, M.W, Toro, R, Bhosle, R, Al Obaidi, N.F, Morisco, L.L, Wasserman, S.R, Sojitra, S, Washington, E, Scott Glenn, A, Chowdhury, S, Evans, B, Hammonds, J, Hillerich, B, Love, J, Seidel, R.D, Imker, H.J, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI) | Deposit date: | 2012-03-24 | Release date: | 2012-04-18 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Crystal structure of a sugar kinase (Target EFI-502312) from Oceanicola granulosus, with bound AMP/ADP crystal form I TO BE PUBLISHED
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4E5I
| Crystal structure of avian influenza virus PAn bound to compound 4 | Descriptor: | 5-hydroxy-2-(1-methyl-1H-imidazol-4-yl)-6-oxo-1,6-dihydropyrimidine-4-carboxylic acid, MANGANESE (II) ION, Polymerase protein PA, ... | Authors: | DuBois, R.M, Slavish, P.J, Webb, T.R, White, S.W. | Deposit date: | 2012-03-14 | Release date: | 2012-08-08 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.944 Å) | Cite: | Structural and Biochemical Basis for Development of Influenza Virus Inhibitors Targeting the PA Endonuclease. Plos Pathog., 8, 2012
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4FM8
| Crystal Structure of BACE with Compound 12a | Descriptor: | (5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-8-[3-(propan-2-yloxy)benzyl]-2-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide, 1,2-ETHANEDIOL, Beta-secretase 1, ... | Authors: | Vajdos, F.F, Varghese, A.H. | Deposit date: | 2012-06-15 | Release date: | 2012-10-03 | Last modified: | 2013-06-19 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Spirocyclic sulfamides as beta-secretase 1 (BACE-1) inhibitors for the treatment of Alzheimer's disease: utilization of structure based drug design, WaterMap, and CNS penetration studies to identify centrally efficacious inhibitors. J.Med.Chem., 55, 2012
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4FR7
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4FLC
| Structural and Biochemical Characterization of Human Adenylosuccinate Lyase (ADSL) and the R303C ADSL Deficiency Associated Mutation | Descriptor: | Adenylosuccinate lyase | Authors: | Deaton, M.K, Ray, S.P, Capodagli, G.C, Calkins, L.A.F, Sawle, L, Ghosh, K, Patterson, D, Pegan, S.D. | Deposit date: | 2012-06-14 | Release date: | 2012-08-01 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Structural and Biochemical Characterization of Human Adenylosuccinate Lyase (ADSL) and the R303C ADSL Deficiency-Associated Mutation. Biochemistry, 51, 2012
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4FRR
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4FRI
| Crystal structure of BACE1 in complex with biarylspiro aminooxazoline 6 | Descriptor: | (4R)-4-[3-(2-fluoropyridin-3-yl)phenyl]-4-(4-methoxyphenyl)-4,5-dihydro-1,3-oxazol-2-amine, Beta-secretase 1, DIMETHYL SULFOXIDE, ... | Authors: | Whittington, D.A, Long, A.M. | Deposit date: | 2012-06-26 | Release date: | 2012-09-12 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structure- and Property-Based Design of Aminooxazoline Xanthenes as Selective, Orally Efficacious, and CNS Penetrable BACE Inhibitors for the Treatment of Alzheimer's Disease. J.Med.Chem., 55, 2012
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4FHN
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4FSN
| Crystal Structure of the CHK1 | Descriptor: | 4-(6-{[(4-METHYLCYCLOHEXYL)AMINO]METHYL}-1,4-DIHYDROINDENO[1,2-C]PYRAZOL-3-YL)BENZOIC ACID, ISOPROPYL ALCOHOL, SULFATE ION, ... | Authors: | Kang, Y.N, Stuckey, J.A, Chang, P, Russell, A.J. | Deposit date: | 2012-06-27 | Release date: | 2012-08-22 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Crystal Structure of the CHK1 To be Published
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4FUB
| Crystal Structure of the Urokinase | Descriptor: | 6-[(2S,3S)-3-phenyloxiran-2-yl]naphthalene-2-carboximidamide, ACETATE ION, GLYCEROL, ... | Authors: | Kang, Y.N, Stuckey, J.A, Nienaber, V, Giranda, V. | Deposit date: | 2012-06-28 | Release date: | 2012-08-22 | Last modified: | 2017-11-15 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Crystal Structure of the Urokinase to be published
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4G4M
| Crystal structure of the de novo designed fluorinated peptide alpha4F3(6-13) | Descriptor: | 1,2-ETHANEDIOL, TETRAETHYLENE GLYCOL, alpha4F3(6-13) | Authors: | Buer, B.C, Meagher, J.L, Stuckey, J.A, Marsh, E.N.G. | Deposit date: | 2012-07-16 | Release date: | 2012-10-31 | Last modified: | 2017-11-15 | Method: | X-RAY DIFFRACTION (1.48 Å) | Cite: | Comparison of the structures and stabilities of coiled-coil proteins containing hexafluoroleucine and t-butylalanine provides insight into the stabilizing effects of highly fluorinated amino acid side-chains. Protein Sci., 21, 2012
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4FV2
| Crystal Structure of the ERK2 complexed with EK5 | Descriptor: | 1,2-ETHANEDIOL, 4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1H-pyrrole-2-carboxamide, GLYCEROL, ... | Authors: | Kang, Y.N, Stuckey, J.A, Xie, X. | Deposit date: | 2012-06-29 | Release date: | 2012-08-29 | Last modified: | 2014-09-24 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Crystal Structure of the ERK2 complexed with EK5 TO BE PUBLISHED
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4FWK
| Crystal structure of Salmonella typhimurium propionate kinase (TdcD) in complex with AMP | Descriptor: | 1,2-ETHANEDIOL, ADENOSINE MONOPHOSPHATE, Propionate kinase | Authors: | Chittori, S, Savithri, H.S, Murthy, M.R.N. | Deposit date: | 2012-07-01 | Release date: | 2013-06-19 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Mechanistic features of Salmonella typhimurium propionate kinase (TdcD): insights from kinetic and crystallographic studies. Biochim.Biophys.Acta, 1834, 2013
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4FXH
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4G68
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4FYX
| E. coli Aspartate Transcarbamoylase complexed with dCTP, UTP, and Mg2+ | Descriptor: | 2'-DEOXYCYTIDINE-5'-TRIPHOSPHATE, Aspartate carbamoyltransferase catalytic chain, Aspartate carbamoyltransferase regulatory chain, ... | Authors: | Cockrell, G.M, Kantrowitz, E.R. | Deposit date: | 2012-07-05 | Release date: | 2012-10-10 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.0889 Å) | Cite: | Metal Ion Involvement in the Allosteric Mechanism of Escherichia coli Aspartate Transcarbamoylase. Biochemistry, 51, 2012
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4FZR
| Crystal Structure of SsfS6, Streptomyces sp. SF2575 glycosyltransferase | Descriptor: | SsfS6 | Authors: | Wang, F, Zhou, M, Singh, S, Bingman, C.A, Thorson, J.S, Phillips Jr, G.N, Enzyme Discovery for Natural Product Biosynthesis (NatPro) | Deposit date: | 2012-07-07 | Release date: | 2012-07-25 | Last modified: | 2017-11-15 | Method: | X-RAY DIFFRACTION (2.397 Å) | Cite: | Crystal structure of SsfS6, the putative C-glycosyltransferase involved in SF2575 biosynthesis. Proteins, 81, 2013
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4GBD
| Crystal Structure Of Adenosine Deaminase From Pseudomonas Aeruginosa Pao1 with bound Zn and methylthio-coformycin | Descriptor: | (8R)-3-(5-S-methyl-5-thio-beta-D-ribofuranosyl)-3,6,7,8-tetrahydroimidazo[4,5-d][1,3]diazepin-8-ol, PHOSPHATE ION, Putative uncharacterized protein, ... | Authors: | Ho, M, Guan, R, Almo, S.C, Schramm, V.L. | Deposit date: | 2012-07-27 | Release date: | 2013-06-12 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.975 Å) | Cite: | Methylthioadenosine deaminase in an alternative quorum sensing pathway in Pseudomonas aeruginosa. Biochemistry, 51, 2012
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