3NDF
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3NDD
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3HYS
| Structure of Rv0554 from Mycobacterium tuberculosis complexed with Malonic Acid | Descriptor: | 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, MALONIC ACID, ... | Authors: | Johnston, J.M, Baker, E.N. | Deposit date: | 2009-06-23 | Release date: | 2010-06-02 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structural and functional analysis of Rv0554 from Mycobacterium tuberculosis: testing a putative role in menaquinone biosynthesis. Acta Crystallogr.,Sect.D, 66, 2010
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3HSS
| A higher resolution structure of Rv0554 from Mycobacterium tuberculosis complexed with malonic acid | Descriptor: | 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ACETATE ION, ... | Authors: | Johnston, J.M, Baker, E.N. | Deposit date: | 2009-06-10 | Release date: | 2010-05-26 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structural and functional analysis of Rv0554 from Mycobacterium tuberculosis: testing a putative role in menaquinone biosynthesis. Acta Crystallogr.,Sect.D, 66, 2010
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2PZV
| Crystal Structure of Ketosteroid Isomerase D40N from Pseudomonas Putida (pksi) with bound Phenol | Descriptor: | PHENOL, Steroid Delta-isomerase | Authors: | Pybus, B, Caaveiro, J.M.M, Petsko, G.A, Ringe, D. | Deposit date: | 2007-05-18 | Release date: | 2007-06-12 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | Testing Electrostatic complementarity in Enzyme Catalysis: Hydrogen Bonding in the Ketosteroid Isomerase Oxyanion Hole PLoS Biol., 4, 2006
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1QU9
| 1.2 A CRYSTAL STRUCTURE OF YJGF GENE PRODUCT FROM E. COLI | Descriptor: | YJGF PROTEIN | Authors: | Volz, K. | Deposit date: | 1999-07-07 | Release date: | 1999-12-01 | Last modified: | 2018-01-31 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | A test case for structure-based functional assignment: the 1.2 A crystal structure of the yjgF gene product from Escherichia coli Protein Sci., 8, 1999
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8FVZ
| PiPT Y150A | Descriptor: | CITRATE ANION, PHOSPHATE ION, Phosphate transporter | Authors: | Gupta, M, Finer-Moore, J, Stroud, R.M. | Deposit date: | 2023-01-20 | Release date: | 2024-01-03 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Roles of PiPT residues in phosphate binding and transport tested by mutagenesis To be published
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7TXE
| Plasmodium falciparum Cyt c2 DSD | Descriptor: | Cytochrome c2, HEME C | Authors: | Hill, C.P, Wienkers, H.J, Whitby, F.G. | Deposit date: | 2022-02-08 | Release date: | 2023-05-10 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Direct tests of cytochrome c and c1 functions in the electron transport chain of malaria parasites Proc Natl Acad Sci U S A, 120, 2023
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7U2V
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4X2Q
| Crystal Structure of Human Aldehyde Dehydrogenase, ALDH1a2 | Descriptor: | NICOTINAMIDE-ADENINE-DINUCLEOTIDE, Retinal dehydrogenase 2 | Authors: | Stenkamp, R.E, Le Trong, I, Amory, J.K, Paik, J, Goldstein, A.S. | Deposit date: | 2014-11-26 | Release date: | 2015-12-02 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.94 Å) | Cite: | Synthesis and In Vitro Testing of Bisdichloroacetyldiamine Analogs for Use as a Reversible Male Contraceptive To Be Published
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4XDP
| Crystal structure of human KDM4C catalytic domain bound to tris | Descriptor: | 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, ... | Authors: | Swinger, K.K, Boriack-Sjodin, P.A. | Deposit date: | 2014-12-19 | Release date: | 2015-03-25 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.07 Å) | Cite: | A High-Throughput Mass Spectrometry Assay Coupled with Redox Activity Testing Reduces Artifacts and False Positives in Lysine Demethylase Screening. J Biomol Screen, 20, 2015
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4XDO
| Crystal structure of human KDM4C catalytic domain with OGA | Descriptor: | 1,2-ETHANEDIOL, FE (III) ION, Lysine-specific demethylase 4C, ... | Authors: | Swinger, K.K, Boriack-Sjodin, P.A. | Deposit date: | 2014-12-19 | Release date: | 2015-03-25 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.97 Å) | Cite: | A High-Throughput Mass Spectrometry Assay Coupled with Redox Activity Testing Reduces Artifacts and False Positives in Lysine Demethylase Screening. J Biomol Screen, 20, 2015
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7EAG
| Crystal structure of the RAGATH-18 k-turn | Descriptor: | RNA (5'-R(*GP*UP*CP*UP*AP*UP*GP*AP*AP*GP*GP*CP*UP*GP*GP*AP*GP*AP*C)-3') | Authors: | Huang, L, Lilley, D.M.J. | Deposit date: | 2021-03-07 | Release date: | 2021-06-02 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structure and folding of four putative kink turns identified in structured RNA species in a test of structural prediction rules. Nucleic Acids Res., 49, 2021
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7EAF
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7F3P
| Crystal structure of a nadp-dependent alcohol dehydrogenase mutant in apo form | Descriptor: | NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, NADP-dependent isopropanol dehydrogenase, ZINC ION | Authors: | Han, X, Bi, Y, Wei, H.L, Gao, J, Li, Q, Qu, G, Sun, Z.T, Liu, W.D. | Deposit date: | 2021-06-16 | Release date: | 2021-10-27 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Unlocking the Stereoselectivity and Substrate Acceptance of Enzymes: Proline-Induced Loop Engineering Test. Angew.Chem.Int.Ed.Engl., 61, 2022
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6BGA
| 2B4 I-Ek TCR-MHC complex with affinity-enhancing Velcro peptide | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2B4 peptide,MHC I-Ek B chain, ... | Authors: | Gee, M.H, Sibener, L.V, Birnbaum, M.E, Jude, K.M, Garcia, K.C. | Deposit date: | 2017-10-27 | Release date: | 2018-07-18 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.307 Å) | Cite: | Stress-testing the relationship between T cell receptor/peptide-MHC affinity and cross-reactivity using peptide velcro. Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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6SO1
| Fragment N13569a in complex with MAP kinase p38-alpha | Descriptor: | 1-(1,3-benzodioxol-5-yl)-~{N}-[[(2~{R})-oxolan-2-yl]methyl]methanamine, CHLORIDE ION, MAGNESIUM ION, ... | Authors: | Nichols, C.E, De Nicola, G.F. | Deposit date: | 2019-08-28 | Release date: | 2019-10-02 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.66 Å) | Cite: | Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem., 63, 2020
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6SOI
| Fragment N13788a in complex with MAP kinase p38-alpha | Descriptor: | CHLORIDE ION, DIMETHYL SULFOXIDE, MAGNESIUM ION, ... | Authors: | Nichols, C.E, De Nicola, G.F. | Deposit date: | 2019-08-29 | Release date: | 2019-10-02 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem., 63, 2020
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6SOT
| Fragment N11290a in complex with MAP kinase p38-alpha | Descriptor: | 1,2-ETHANEDIOL, 1-(4-methylphenyl)pyrrolidine-2,5-dione, CHLORIDE ION, ... | Authors: | Nichols, C.E, De Nicola, G.F. | Deposit date: | 2019-08-29 | Release date: | 2019-10-02 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.54 Å) | Cite: | Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem., 63, 2020
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6SOU
| Fragment N13565a in complex with MAP kinase p38-alpha | Descriptor: | 2-(4-methylphenoxy)-1-(4-methylpiperazin-4-ium-1-yl)ethanone, CHLORIDE ION, Mitogen-activated protein kinase 14, ... | Authors: | Nichols, C.E, De Nicola, G.F. | Deposit date: | 2019-08-29 | Release date: | 2019-10-02 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem., 63, 2020
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6SO4
| Fragment RZ132 in complex with MAP kinase p38-alpha | Descriptor: | (2~{S})-2-methyl-4-(oxetan-3-yl)-~{N}-(phenylmethyl)piperazine-2-carboxamide, CHLORIDE ION, MAGNESIUM ION, ... | Authors: | Nichols, C.E, De Nicola, G.F. | Deposit date: | 2019-08-29 | Release date: | 2019-09-11 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.51 Å) | Cite: | Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem., 63, 2020
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6SP9
| Fragment KCL802 in complex with MAP kinase p38-alpha | Descriptor: | 4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-PYRIMIDINYL)-IMIDAZOLE, 6-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]pyridine-3-sulfonamide, CALCIUM ION, ... | Authors: | Nichols, C.E, De Nicola, G.F. | Deposit date: | 2019-08-31 | Release date: | 2019-10-02 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.22 Å) | Cite: | Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem., 63, 2020
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6SOD
| Fragment N14056a in complex with MAP kinase p38-alpha | Descriptor: | 1-[[(3~{S})-1,4-dioxaspiro[4.5]decan-3-yl]methyl]piperidine, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | Authors: | Nichols, C.E, De Nicola, G.F. | Deposit date: | 2019-08-29 | Release date: | 2019-10-02 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.87 Å) | Cite: | Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem., 63, 2020
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6SOV
| Fragments KCL_615 and KCL_802 in complex with MAP kinase p38-alpha | Descriptor: | (5~{S},7~{R})-3-azanyladamantan-1-ol, 4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-PYRIMIDINYL)-IMIDAZOLE, 6-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]pyridine-3-sulfonamide, ... | Authors: | Nichols, C.E, De Nicola, G.F. | Deposit date: | 2019-08-30 | Release date: | 2019-10-02 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.31 Å) | Cite: | Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem., 63, 2020
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6SO2
| Fragment N13460a in complex with MAP kinase p38-alpha | Descriptor: | CHLORIDE ION, MAGNESIUM ION, Mitogen-activated protein kinase 14, ... | Authors: | Nichols, C.E, De Nicola, G.F. | Deposit date: | 2019-08-28 | Release date: | 2019-10-02 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem., 63, 2020
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