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3VUV	Crystal structure of the merozoite surface protein MSPDBL2 from P. falciparum bound to zinc Descriptor: Erythrocyte membrane protein, putative, ZINC ION Authors: Czabotar, P.E, Hodder, A.N, Clarke, O.B, Lin, C.S, Smith, B.J, Cowman, A.F. Deposit date: 2012-07-09 Release date: 2012-08-08 Last modified: 2024-10-30 Method: X-RAY DIFFRACTION (2.114 Å) Cite: Insights into Duffy binding-like domains through the crystal structure and function of the merozoite surface protein MSPDBL2 from Plasmodium falciparum J.Biol.Chem., 287, 2012
3VUU	Crystal structure of the merozoite surface protein MSPDBL2 from P. falciparum Descriptor: CHLORIDE ION, Erythrocyte membrane protein, putative Authors: Czabotar, P.E, Hodder, A.N, Clarke, O.B, Lin, C.S, Smith, B.J, Cowman, A.F. Deposit date: 2012-07-09 Release date: 2012-08-08 Last modified: 2024-11-13 Method: X-RAY DIFFRACTION (2.093 Å) Cite: Insights into Duffy binding-like domains through the crystal structure and function of the merozoite surface protein MSPDBL2 from Plasmodium falciparum J.Biol.Chem., 287, 2012
2M8W	Restrained CS-Rosetta Solution NMR Structure of Staphylococcus aureus protein SAV1430. Northeast Structural Genomics Target ZR18. Structure determination Descriptor: Uncharacterized protein Authors: Mao, B, Tejero, R.T, Aramini, J.M, Snyder, D.A, Montelione, G.T, Northeast Structural Genomics Consortium (NESG) Deposit date: 2013-05-29 Release date: 2013-08-21 Last modified: 2024-05-15 Method: SOLUTION NMR Cite: PDBStat: a universal restraint converter and restraint analysis software package for protein NMR. J.Biomol.Nmr, 56, 2013
2M8X	Restrained CS-Rosetta Solution NMR structure of the CARDB domain of PF1109 from Pyrococcus furiosus. Northeast Structural Genomics Consortium target PfR193A Descriptor: Uncharacterized protein Authors: Mao, B, Tejero, R.T, Aramini, J.M, Snyder, D.A, Montelione, G.T, Northeast Structural Genomics Consortium (NESG) Deposit date: 2013-05-29 Release date: 2013-08-21 Last modified: 2024-05-15 Method: SOLUTION NMR Cite: PDBStat: a universal restraint converter and restraint analysis software package for protein NMR. J.Biomol.Nmr, 56, 2013
2M6Q	Refined Solution NMR Structure of Staphylococcus aureus protein SAV1430. Northeast Strucutral Genomics Consortium Target ZR18 Descriptor: SAV1430 Authors: Baran, M.C, Aramini, J.M, Huang, Y.J, Xiao, R, Acton, T.B, Shih, L, Montelione, G.T, Northeast Structural Genomics Consortium (NESG) Deposit date: 2013-04-08 Release date: 2013-05-01 Last modified: 2024-05-15 Method: SOLUTION NMR Cite: PDBStat: a universal restraint converter and restraint analysis software package for protein NMR. J.Biomol.Nmr, 56, 2013
1S3O	Human mitochondrial single strand DNA binding protein (hmSSB) Descriptor: Single-stranded DNA-binding protein, mitochondrial Authors: Venclovas, C, Ginalski, K, Kang, C. Deposit date: 2004-01-13 Release date: 2004-06-22 Last modified: 2024-02-14 Method: X-RAY DIFFRACTION (2.47 Å) Cite: Sequence-structure mapping errors in the PDB: OB-fold domains Protein Sci., 13, 2004
5M1Y	The case of 1lkr held at the PDB and its variable amino acid occupancies; re refinement of 4ow9 to correct this Descriptor: CHLORIDE ION, DIMETHYL SULFOXIDE, IODIDE ION, ... Authors: Helliwell, J.R. Deposit date: 2016-10-11 Release date: 2016-10-26 Last modified: 2024-10-09 Method: X-RAY DIFFRACTION (1.904 Å) Cite: The case of 1lkr held at the PDB and its variable amino acid occupancies; re refinement of 4ow9 to correct this Zenodo, 2016
4B6Z	Crystal structure of metallo-carboxypeptidase from Burkholderia cenocepacia Descriptor: 1,2-ETHANEDIOL, ACETATE ION, CHLORIDE ION, ... Authors: Rimsa, V, Eadsforth, T.C, Joosten, R.P, Hunter, W.N. Deposit date: 2012-08-16 Release date: 2013-03-27 Last modified: 2023-12-20 Method: X-RAY DIFFRACTION (1.9 Å) Cite: High-Resolution Structure of the M14-Type Cytosolic Carboxypeptidase from Burkholderia Cenocepacia Refined Exploiting Pdb_Redo Strategies. Acta Crystallogr.,Sect.D, 70, 2014
3URP	Re-refinement of PDB entry 5RNT - ribonuclease T1 with guanosine-3',5'-diphosphate and phosphate ion bound Descriptor: GUANOSINE-3',5'-DIPHOSPHATE, Guanyl-specific ribonuclease T1, PHOSPHATE ION, ... Authors: Smart, O.S, Womack, T.O, Flensburg, C, Keller, P, Sharff, A, Paciorek, W, Vonrhein, C, Bricogne, G. Deposit date: 2011-11-22 Release date: 2012-03-28 Last modified: 2024-11-06 Method: X-RAY DIFFRACTION (3.19 Å) Cite: Exploiting structure similarity in refinement: automated NCS and target-structure restraints in BUSTER. Acta Crystallogr.,Sect.D, 68, 2012
7BWK	Structure of DotL(656-783)-IcmS-IcmW-LvgA-VpdB(461-590) derived from Legionella pneumophila Descriptor: Hypothetical virulence protein, IcmO (DotL), IcmS, ... Authors: Kim, H, Kwak, M.J, Oh, B.H. Deposit date: 2020-04-14 Release date: 2020-06-03 Last modified: 2023-11-29 Method: X-RAY DIFFRACTION (2.801 Å) Cite: Structural basis for effector protein recognition by the Dot/Icm Type IVB coupling protein complex. Nat Commun, 11, 2020
3V56	Re-refinement of PDB entry 1OSG - Complex between BAFF and a BR3 derived peptide presented in a beta-hairpin scaffold - reveals an additonal copy of the peptide. Descriptor: BR3 derived peptive, SULFATE ION, Tumor necrosis factor ligand superfamily member 13B Authors: Smart, O.S, Womack, T.O, Flensburg, C, Keller, P, Sharff, A, Paciorek, W, Vonrhein, C, Bricogne, G. Deposit date: 2011-12-16 Release date: 2012-03-28 Last modified: 2024-10-09 Method: X-RAY DIFFRACTION (3 Å) Cite: Exploiting structure similarity in refinement: automated NCS and target-structure restraints in BUSTER. Acta Crystallogr.,Sect.D, 68, 2012
5R8D	PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z1745658474 in complex with INTERLEUKIN-1 BETA Descriptor: 2-(trifluoromethyl)pyrimidine-5-carboxamide, Interleukin-1 beta, SULFATE ION Authors: De Nicola, G.F, Nichols, C.E. Deposit date: 2020-03-03 Release date: 2020-04-22 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (1.47 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
5R8V	PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N09139b in complex with MAP kinase p38-alpha Descriptor: CHLORIDE ION, DIMETHYL SULFOXIDE, MAGNESIUM ION, ... Authors: De Nicola, G.F, Nichols, C.E. Deposit date: 2020-03-04 Release date: 2020-07-22 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (1.479 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
5R9A	PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N13838a in complex with MAP kinase p38-alpha Descriptor: 4-benzamido-2-methyl-pyrazole-3-carboxamide, CHLORIDE ION, GLYCEROL, ... Authors: De Nicola, G.F, Nichols, C.E. Deposit date: 2020-03-04 Release date: 2020-07-22 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (1.53 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
5R9Q	PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N07422b in complex with MAP kinase p38-alpha Descriptor: 1-phenylmethoxyurea, CHLORIDE ION, Mitogen-activated protein kinase 14, ... Authors: De Nicola, G.F, Nichols, C.E. Deposit date: 2020-03-04 Release date: 2020-07-22 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (1.645 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
5RA5	PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N11302a in complex with MAP kinase p38-alpha Descriptor: (1~{S},5~{R})-8-methyl-8-azabicyclo[3.2.1]octan-3-amine, CHLORIDE ION, DIMETHYL SULFOXIDE, ... Authors: De Nicola, G.F, Nichols, C.E. Deposit date: 2020-03-04 Release date: 2020-07-22 Last modified: 2024-03-06 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
5R87	PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z44592329 in complex with INTERLEUKIN-1 BETA Descriptor: Interleukin-1 beta, N-phenyl-N'-pyridin-3-ylurea, SULFATE ION Authors: De Nicola, G.F, Nichols, C.E. Deposit date: 2020-03-03 Release date: 2020-04-22 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (1.47 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
5R8L	PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z1891773393 in complex with INTERLEUKIN-1 BETA Descriptor: Interleukin-1 beta, N-{4-[(1S)-1-aminoethyl]phenyl}cyclopropanecarboxamide, SULFATE ION Authors: De Nicola, G.F, Nichols, C.E. Deposit date: 2020-03-03 Release date: 2020-04-22 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (1.56 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
5R93	PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment KCL077 in complex with MAP kinase p38-alpha Descriptor: CHLORIDE ION, DIMETHYL SULFOXIDE, MAGNESIUM ION, ... Authors: De Nicola, G.F, Nichols, C.E. Deposit date: 2020-03-04 Release date: 2020-07-22 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (1.489 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
5R9K	PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N14246a in complex with MAP kinase p38-alpha Descriptor: 2,3-dihydro-1-benzoxepine-5-carboxylic acid, CHLORIDE ION, DIMETHYL SULFOXIDE, ... Authors: De Nicola, G.F, Nichols, C.E. Deposit date: 2020-03-04 Release date: 2020-07-22 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (1.498 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
5RA2	PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N09036b in complex with MAP kinase p38-alpha Descriptor: 1-(3-methylpyridin-2-yl)-1,4-diazepane, CHLORIDE ION, DIMETHYL SULFOXIDE, ... Authors: De Nicola, G.F, Nichols, C.E. Deposit date: 2020-03-04 Release date: 2020-07-22 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (1.57 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
5R8I	PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z210803634 in complex with INTERLEUKIN-1 BETA Descriptor: (1~{R})-1-(4-ethoxyphenyl)ethanamine, Interleukin-1 beta, SULFATE ION Authors: De Nicola, G.F, Nichols, C.E. Deposit date: 2020-03-03 Release date: 2020-04-22 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (1.47 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
5R91	PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment KCL057 in complex with MAP kinase p38-alpha Descriptor: 2-[4-(2-aminophenyl)piperazin-1-yl]ethanol, ACETATE ION, CHLORIDE ION, ... Authors: De Nicola, G.F, Nichols, C.E. Deposit date: 2020-03-04 Release date: 2020-07-22 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (1.731 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
5R9M	PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N13418a in complex with MAP kinase p38-alpha Descriptor: CHLORIDE ION, MAGNESIUM ION, Mitogen-activated protein kinase 14, ... Authors: De Nicola, G.F, Nichols, C.E. Deposit date: 2020-03-04 Release date: 2020-07-22 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (1.809 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
5R8B	PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z2027049478 in complex with INTERLEUKIN-1 BETA Descriptor: 5-(1,3-thiazol-2-yl)-1H-1,2,4-triazole, Interleukin-1 beta, SULFATE ION Authors: De Nicola, G.F, Nichols, C.E. Deposit date: 2020-03-03 Release date: 2020-04-22 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (1.49 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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