5NZZ
 
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5O90
 | | Crystal structure of a P38alpha T185G mutant in complex with TAB1 peptide. | | Descriptor: | 4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-PYRIMIDINYL)-IMIDAZOLE, Mitogen-activated protein kinase 14, TGF-beta-activated kinase 1 and MAP3K7-binding protein 1 | | Authors: | Nichols, C.E, De Nicola, G.F, Thapa, D. | | Deposit date: | 2017-06-15 | | Release date: | 2018-01-31 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.49 Å) | | Cite: | TAB1-Induced Autoactivation of p38 alpha Mitogen-Activated Protein Kinase Is Crucially Dependent on Threonine 185.
Mol. Cell. Biol., 38, 2018
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8C8J
 | | Long Interspersed Nuclear Element 1 (LINE-1) reverse transcriptase ternary complex with hybrid duplex and dTTP | | Descriptor: | 1,2-ETHANEDIOL, 1,4-DIETHYLENE DIOXIDE, CHLORIDE ION, ... | | Authors: | Nichols, C.E, Walpole, T.B, Baldwin, E. | | Deposit date: | 2023-01-20 | | Release date: | 2023-12-20 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structures, functions and adaptations of the human LINE-1 ORF2 protein.
Nature, 626, 2024
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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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6SPL
 | | Fragment KCL615 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, CALCIUM ION, ... | | Authors: | Nichols, C.E, De Nicola, G.F. | | Deposit date: | 2019-09-01 | | Release date: | 2019-10-02 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.38 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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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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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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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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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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3ZET
 | | Structure of a Salmonella typhimurium YgjD-YeaZ heterodimer. | | Descriptor: | ADENOSINE MONOPHOSPHATE, CADMIUM ION, PROBABLE TRNA THREONYLCARBAMOYLADENOSINE BIOSYNTHESIS PROTEIN GCP, ... | | Authors: | Nichols, C.E, Lamb, H.K, Thompson, P, El Omari, K, Lockyer, M, Charles, I, Hawkins, A.R, Stammers, D.K. | | Deposit date: | 2012-12-07 | | Release date: | 2013-03-20 | | Last modified: | 2013-05-08 | | Method: | X-RAY DIFFRACTION (2.31 Å) | | Cite: | Crystal Structure of the Dimer of Two Essential Salmonella Typhimurium Proteins, Ygjd & Yeaz and Calorimetric Evidence for the Formation of a Ternary Ygjd-Yeaz-Yjee Complex.
Protein Sci., 22, 2013
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3ZEU
 | | Structure of a Salmonella typhimurium YgjD-YeaZ heterodimer bound to ATPgammaS | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, CHLORIDE ION, MAGNESIUM ION, ... | | Authors: | Nichols, C.E, Lamb, H.K, Thompson, P, El Omari, K, Lockyer, M, Charles, I, Hawkins, A.R, Stammers, D.K. | | Deposit date: | 2012-12-07 | | Release date: | 2013-03-20 | | Last modified: | 2017-03-29 | | Method: | X-RAY DIFFRACTION (1.653 Å) | | Cite: | Crystal Structure of the Dimer of Two Essential Salmonella Typhimurium Proteins, Ygjd & Yeaz and Calorimetric Evidence for the Formation of a Ternary Ygjd-Yeaz-Yjee Complex.
Protein Sci., 22, 2013
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1NVE
 | | Crystal structure of 3-dehydroquinate synthase (DHQS) in complex with ZN2+ and NAD | | Descriptor: | 3-DEHYDROQUINATE SYNTHASE, CHLORIDE ION, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | | Authors: | Nichols, C.E, Ren, J, Lamb, H.K, Hawkins, A.R, Stammers, D.K. | | Deposit date: | 2003-02-03 | | Release date: | 2003-03-18 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.58 Å) | | Cite: | Ligand-induced Conformational Changes and a Mechanism for Domain Closure in Aspergillus nidulans Dehydroquinate Synthase
J.MOL.BIOL., 327, 2003
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1NRX
 | | Crystal structure of 3-dehydroquinate synthase (DHQS) in complex with ZN2+ and NAD | | Descriptor: | 3-dehydroquinate synthase, CHLORIDE ION, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | | Authors: | Nichols, C.E, Ren, J, Lamb, H.K, Hawkins, A.R, Stammers, D.K. | | Deposit date: | 2003-01-26 | | Release date: | 2003-03-18 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Ligand-induced Conformational Changes and a Mechanism for Domain Closure in Aspergillus nidulans Dehydroquinate Synthase
J.MOL.BIOL., 327, 2003
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1NUA
 | | Crystal structure of 3-dehydroquinate synthase (DHQS) in complex with ZN2+ | | Descriptor: | 3-DEHYDROQUINATE SYNTHASE, CHLORIDE ION, ZINC ION | | Authors: | Nichols, C.E, Ren, J, Lamb, H.K, Hawkins, A.R, Stammers, D.K. | | Deposit date: | 2003-01-31 | | Release date: | 2003-03-18 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | Ligand-induced Conformational Changes and a Mechanism for Domain Closure in Aspergillus nidulans Dehydroquinate Synthase
J.MOL.BIOL., 327, 2003
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1NVF
 | | Crystal structure of 3-dehydroquinate synthase (DHQS) in complex with ZN2+, ADP and carbaphosphonate | | Descriptor: | 3-DEHYDROQUINATE SYNTHASE, ADENOSINE-5'-DIPHOSPHATE, CHLORIDE ION, ... | | Authors: | Nichols, C.E, Ren, J, Lamb, H.K, Hawkins, A.R, Stammers, D.K. | | Deposit date: | 2003-02-03 | | Release date: | 2003-03-18 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Ligand-induced Conformational Changes and a Mechanism for Domain Closure in Aspergillus nidulans Dehydroquinate Synthase
J.MOL.BIOL., 327, 2003
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1NVD
 | | Crystal structure of 3-dehydroquinate synthase (DHQS) in complex with ZN2+ and carbaphosphonate | | Descriptor: | 3-DEHYDROQUINATE SYNTHASE, CHLORIDE ION, ZINC ION, ... | | Authors: | Nichols, C.E, Ren, J, Lamb, H.K, Hawkins, A.R, Stammers, D.K. | | Deposit date: | 2003-02-03 | | Release date: | 2003-03-18 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.51 Å) | | Cite: | Ligand-induced Conformational Changes and a Mechanism for Domain Closure in Aspergillus nidulans Dehydroquinate Synthase
J.MOL.BIOL., 327, 2003
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1NR5
 | | Crystal structure of 3-dehydroquinate synthase (DHQS) in complex with ZN2+, NAD and carbaphosphonate | | Descriptor: | 3-DEHYDROQUINATE SYNTHASE, CHLORIDE ION, COBALT (II) ION, ... | | Authors: | Nichols, C.E, Ren, J, Lamb, H.K, Hawkins, A.R, Stammers, D.K. | | Deposit date: | 2003-01-23 | | Release date: | 2003-03-18 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Ligand-induced Conformational Changes and a Mechanism for Domain Closure in Aspergillus nidulans Dehydroquinate Synthase
J.MOL.BIOL., 327, 2003
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1NVA
 | | Crystal structure of 3-dehydroquinate synthase (DHQS) in complex with ZN2+ and ADP | | Descriptor: | 3-DEHYDROQUINATE SYNTHASE, ADENOSINE-5'-DIPHOSPHATE, CHLORIDE ION, ... | | Authors: | Nichols, C.E, Ren, J, Lamb, H.K, Hawkins, A.R, Stammers, D.K. | | Deposit date: | 2003-02-03 | | Release date: | 2003-03-18 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.62 Å) | | Cite: | Ligand-induced Conformational Changes and a Mechanism for Domain Closure in Aspergillus nidulans Dehydroquinate Synthase
J.MOL.BIOL., 327, 2003
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1NVB
 | | Crystal structure of 3-dehydroquinate synthase (DHQS) in complex with ZN2+ and carbaphosphonate | | Descriptor: | 3-DEHYDROQUINATE SYNTHASE, CHLORIDE ION, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | | Authors: | Nichols, C.E, Ren, J, Lamb, H.K, Hawkins, A.R, Stammers, D.K. | | Deposit date: | 2003-02-03 | | Release date: | 2003-03-18 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Ligand-induced Conformational Changes and a Mechanism for Domain Closure in Aspergillus nidulans Dehydroquinate Synthase
J.MOL.BIOL., 327, 2003
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2P1R
 | | Crystal structure of Salmonella typhimurium YegS, a putative lipid kinase homologous to eukaryotic sphingosine and diacylglycerol kinases. | | Descriptor: | CALCIUM ION, CHLORIDE ION, Lipid kinase yegS, ... | | Authors: | Nichols, C.E, Lamb, H.K, Lockyer, M, Charles, I.G, Pyne, S, Hawkins, A.R, Stammers, D.K. | | Deposit date: | 2007-03-06 | | Release date: | 2007-10-23 | | Last modified: | 2019-07-24 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Characterization of Salmonella typhimurium YegS, a putative lipid kinase homologous to eukaryotic sphingosine and diacylglycerol kinases
Proteins: Struct.,Funct.,Genet., 68, 2007
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1XAG
 | | CRYSTAL STRUCTURE OF STAPHLYOCOCCUS AUREUS 3-DEHYDROQUINATE SYNTHASE (DHQS) IN COMPLEX WITH ZN2+, NAD+ AND CARBAPHOSPHONATE | | Descriptor: | 3-dehydroquinate synthase, CHLORIDE ION, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | | Authors: | Nichols, C.E, Ren, J, Leslie, K, Dhaliwal, B, Lockyer, M, Charles, I, Hawkins, A.R, Stammers, D.K. | | Deposit date: | 2004-08-25 | | Release date: | 2005-03-01 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Comparison of ligand induced conformational changes and domain closure mechanisms, between prokaryotic and eukaryotic dehydroquinate synthases.
J.Mol.Biol., 343, 2004
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