Loading
PDBj
MenuPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help

5R8I
DownloadVisualize
BU of 5r8i by Molmil
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
5R8B
DownloadVisualize
BU of 5r8b by Molmil
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
5R99
DownloadVisualize
BU of 5r99 by Molmil
PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N13619a in complex with MAP kinase p38-alpha
Descriptor: 1,2-ETHANEDIOL, 3-oxidanylidene-3-[4-(phenylmethyl)piperidin-1-yl]propanenitrile, 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 (1.89 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
DownloadVisualize
BU of 5r91 by Molmil
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
5R9P
DownloadVisualize
BU of 5r9p by Molmil
PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N13430a in complex with MAP kinase p38-alpha
Descriptor: 4-amino-N-(pyridin-2-yl)benzenesulfonamide, 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 (1.72 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
DownloadVisualize
BU of 5r9m by Molmil
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
5RA6
DownloadVisualize
BU of 5ra6 by Molmil
PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N11338a in complex with MAP kinase p38-alpha
Descriptor: 1-[(1~{R},2~{R},4~{S})-2-bicyclo[2.2.1]heptanyl]-3-(2-pyridin-2-ylethyl)thiourea, 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 (1.86 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
5RA1
DownloadVisualize
BU of 5ra1 by Molmil
PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N08141b in complex with MAP kinase p38-alpha
Descriptor: 2-phenoxyacetamide, 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 (1.61 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
4CJX
DownloadVisualize
BU of 4cjx by Molmil
The crystal structure of Trypanosoma brucei N5, N10- methylenetetrahydrofolate dehydrogenase-cyclohydrolase (FolD) complexed with NADP cofactor and inhibitor
Descriptor: (2S)-2-[[4-[[2,4-bis(azanyl)-6-oxidanylidene-1H-pyrimidin-5-yl]carbamoylamino]phenyl]carbonylamino]pentanedioic acid, C-1-TETRAHYDROFOLATE SYNTHASE, CYTOPLASMIC, ...
Authors:Eadsforth, T.C, Hunter, W.N.
Deposit date:2013-12-23
Release date:2015-02-04
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Characterization of 2,4-Diamino-6-Oxo-1,6-Dihydropyrimidin-5-Yl Ureido Based Inhibitors of Trypanosoma Brucei Fold and Testing for Antiparasitic Activity.
J.Med.Chem., 58, 2015
4C7J
DownloadVisualize
BU of 4c7j by Molmil
11b-Hydroxysteroid Dehydrogenase Type I in complex with inhibitor
Descriptor: 4-cyclopropyl-2-(2-hydroxyethyloxy)-N-[(1S,3R)-5-oxidanyl-2-adamantyl]-1,3-thiazole-5-carboxamide, CORTICOSTEROID 11-BETA-DEHYDROGENASE ISOZYME 1, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
Authors:Goldberg, F.W, Dossetter, A.G, Scott, J.S, Robb, G.R, Boyd, S, Groombridge, S.D, Kemmitt, P.D, Sjogren, T, Morentin Gutierrez, P, de Schoolmeester, J, Swales, J.G, Turnbull, A.V, Wild, M.J.
Deposit date:2013-09-23
Release date:2014-09-03
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (2.16 Å)
Cite:Optimization of Brain Penetrant 11Beta-Hydroxysteroid Dehydrogenase Type I Inhibitors and in Vivo Testing in Diet- Induced Obese Mice.
J.Med.Chem., 57, 2014
4C7K
DownloadVisualize
BU of 4c7k by Molmil
11b-Hydroxysteroid Dehydrogenase Type I in complex with inhibitor
Descriptor: 2-ethyl-N-[(1S,3R)-5-oxidanyl-2-adamantyl]-4-[(2R)-oxolan-2-yl]-1,3-thiazole-5-carboxamide, CORTICOSTEROID 11-BETA-DEHYDROGENASE ISOZYME 1, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
Authors:Goldberg, F.W, Dossetter, A.G, Scott, J.S, Robb, G.R, Boyd, S, Groombridge, S.D, Kemmitt, P.D, Sjogren, T, Morentin Gutierrez, P, de Schoolmeester, J, Swales, J.G, Turnbull, A.V, Wild, M.J.
Deposit date:2013-09-23
Release date:2014-03-05
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.91 Å)
Cite:Optimization of Brain Penetrant 11Beta-Hydroxysteroid Dehydrogenase Type I Inhibitors and in Vivo Testing in Diet- Induced Obese Mice.
J.Med.Chem., 57, 2014
3FZW
DownloadVisualize
BU of 3fzw by Molmil
Crystal Structure of Ketosteroid Isomerase D40N-D103N from Pseudomonas putida (pKSI) with bound equilenin
Descriptor: EQUILENIN, GLYCEROL, ISOPROPYL ALCOHOL, ...
Authors:Caaveiro, J.M.M, Ringe, D, Petsko, G.A.
Deposit date:2009-01-26
Release date:2009-06-02
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.32 Å)
Cite:Hydrogen bond coupling in the ketosteroid isomerase active site.
Biochemistry, 48, 2009
2UUF
DownloadVisualize
BU of 2uuf by Molmil
Thrombin-hirugen binary complex at 1.26A resolution
Descriptor: CALCIUM ION, HIRUDIN I, HUMAN ALPHA THROMBIN, ...
Authors:Ahmed, H.U, Blakeley, M.P, Cianci, M, Cruickshank, D.W.J, Hubbard, J.A, Helliwell, J.R.
Deposit date:2007-03-02
Release date:2007-09-04
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (1.26 Å)
Cite:The Determination of Protonation States in Proteins.
Acta Crystallogr.,Sect.D, 63, 2007
1YGD
DownloadVisualize
BU of 1ygd by Molmil
T-To-T(High) quaternary transitions in human hemoglobin: betaW37E alpha zinc beta oxy (10 TEST SETS)
Descriptor: Hemoglobin alpha chain, Hemoglobin beta chain, OXYGEN MOLECULE, ...
Authors:Kavanaugh, J.S, Rogers, P.H, Arnone, A.
Deposit date:2005-01-04
Release date:2005-01-11
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (2.73 Å)
Cite:Crystallographic evidence for a new ensemble of ligand-induced allosteric transitions in hemoglobin: the T-to-T(high) quaternary transitions.
Biochemistry, 44, 2005
1YEU
DownloadVisualize
BU of 1yeu by Molmil
T-To-T(High) quaternary transitions in human hemoglobin: betaW37G OXY (10 test sets)
Descriptor: Hemoglobin alpha chain, Hemoglobin beta chain, OXYGEN MOLECULE, ...
Authors:Kavanaugh, J.S, Rogers, P.H, Arnone, A.
Deposit date:2004-12-28
Release date:2005-01-11
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (2.12 Å)
Cite:Crystallographic evidence for a new ensemble of ligand-induced allosteric transitions in hemoglobin: the T-to-T(high) quaternary transitions.
Biochemistry, 44, 2005
1YIH
DownloadVisualize
BU of 1yih by Molmil
T-to-T(High) quaternary transitions in human hemoglobin: betaP100A oxy (2.2MM IHP, 20% PEG) (1 test set)
Descriptor: Hemoglobin alpha chain, Hemoglobin beta chain, OXYGEN MOLECULE, ...
Authors:Kavanaugh, J.S, Rogers, P.H, Arnone, A.
Deposit date:2005-01-11
Release date:2005-01-18
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (2 Å)
Cite:Crystallographic evidence for a new ensemble of ligand-induced allosteric transitions in hemoglobin: the T-to-T(high) quaternary transitions.
Biochemistry, 44, 2005
1YG5
DownloadVisualize
BU of 1yg5 by Molmil
T-To-T(High) quaternary transitions in human hemoglobin: betaW37H OXY (2MM IHP, 20% PEG) (10 test sets)
Descriptor: Hemoglobin alpha chain, Hemoglobin beta chain, OXYGEN MOLECULE, ...
Authors:Kavanaugh, J.S, Rogers, P.H, Arnone, A.
Deposit date:2005-01-04
Release date:2005-01-11
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Crystallographic evidence for a new ensemble of ligand-induced allosteric transitions in hemoglobin: the T-to-T(high) quaternary transitions.
Biochemistry, 44, 2005
1YE2
DownloadVisualize
BU of 1ye2 by Molmil
T-To-T(High) quaternary transitions in human hemoglobin: betaY35F oxy (2MM IHP, 20% PEG) (1 test set)
Descriptor: Hemoglobin alpha chain, Hemoglobin beta chain, OXYGEN MOLECULE, ...
Authors:Kavanaugh, J.S, Rogers, P.H, Arnone, A.
Deposit date:2004-12-27
Release date:2005-01-04
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Crystallographic evidence for a new ensemble of ligand-induced allosteric transitions in hemoglobin: the T-to-T(high) quaternary transitions.
Biochemistry, 44, 2005
1YEV
DownloadVisualize
BU of 1yev by Molmil
T-To-T(High) quaternary transitions in human hemoglobin: betaW37E OXY (10 test sets)
Descriptor: Hemoglobin alpha chain, Hemoglobin beta chain, OXYGEN MOLECULE, ...
Authors:Kavanaugh, J.S, Rogers, P.H, Arnone, A.
Deposit date:2004-12-28
Release date:2005-01-11
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (2.11 Å)
Cite:Crystallographic evidence for a new ensemble of ligand-induced allosteric transitions in hemoglobin: the T-to-T(high) quaternary transitions.
Biochemistry, 44, 2005
1YEO
DownloadVisualize
BU of 1yeo by Molmil
T-To-T(High) quaternary transitions in human hemoglobin: betaW37A OXY (10 test sets)
Descriptor: Hemoglobin alpha chain, Hemoglobin beta chain, OXYGEN MOLECULE, ...
Authors:Kavanaugh, J.S, Rogers, P.H, Arnone, A.
Deposit date:2004-12-28
Release date:2005-02-01
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (2.22 Å)
Cite:Crystallographic evidence for a new ensemble of ligand-induced allosteric transitions in hemoglobin: the T-to-T(high) quaternary transitions.
Biochemistry, 44, 2005
1Y45
DownloadVisualize
BU of 1y45 by Molmil
T-To-T(high) quaternary transitions in human hemoglobin: betaP36A deoxy low-salt (10 test sets)
Descriptor: Hemoglobin alpha chain, Hemoglobin beta chain, PROTOPORPHYRIN IX CONTAINING FE
Authors:Kavanaugh, J.S, Rogers, P.H, Arnone, A.
Deposit date:2004-11-30
Release date:2004-12-07
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (2 Å)
Cite:Crystallographic evidence for a new ensemble of ligand-induced allosteric transitions in hemoglobin: the T-to-T(high) quaternary transitions.
Biochemistry, 44, 2005
1Y8W
DownloadVisualize
BU of 1y8w by Molmil
T-To-T(High) quaternary transitions in human hemoglobin: alphaR92A oxy (2mM IHP, 20% PEG) (10 test sets)
Descriptor: Hemoglobin alpha chain, Hemoglobin beta chain, OXYGEN MOLECULE, ...
Authors:Kavanaugh, J.S, Rogers, P.H, Arnone, A.
Deposit date:2004-12-13
Release date:2005-01-04
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Crystallographic evidence for a new ensemble of ligand-induced allosteric transitions in hemoglobin: the T-to-T(high) quaternary transitions.
Biochemistry, 44, 2005
1YGF
DownloadVisualize
BU of 1ygf by Molmil
T-to-T(high) quaternary transitions in human hemoglobin: betaH97A oxy (2MM IHP, 20% PEG) (1 test set)
Descriptor: Hemoglobin alpha chain, Hemoglobin beta chain, OXYGEN MOLECULE, ...
Authors:Kavanaugh, J.S, Rogers, P.H, Arnone, A.
Deposit date:2005-01-04
Release date:2005-01-11
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Crystallographic evidence for a new ensemble of ligand-induced allosteric transitions in hemoglobin: the T-to-T(high) quaternary transitions.
Biochemistry, 44, 2005
1YEQ
DownloadVisualize
BU of 1yeq by Molmil
T-To-T(High) quaternary transitions in human hemoglobin: betaW37Y OXY (10 test sets)
Descriptor: Hemoglobin alpha chain, Hemoglobin beta chain, OXYGEN MOLECULE, ...
Authors:Kavanaugh, J.S, Rogers, P.H, Arnone, A.
Deposit date:2004-12-28
Release date:2005-01-11
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (2.75 Å)
Cite:Crystallographic evidence for a new ensemble of ligand-induced allosteric transitions in hemoglobin: the T-to-T(high) quaternary transitions.
Biochemistry, 44, 2005
1YDZ
DownloadVisualize
BU of 1ydz by Molmil
T-To-T(High) quaternary transitions in human hemoglobin: alphaY140F oxy (2MM IHP, 20% PEG) (1 test set)
Descriptor: Hemoglobin alpha chain, Hemoglobin beta chain, OXYGEN MOLECULE, ...
Authors:Kavanaugh, J.S, Rogers, P.H, Arnone, A.
Deposit date:2004-12-27
Release date:2005-01-04
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (3.3 Å)
Cite:Crystallographic evidence for a new ensemble of ligand-induced allosteric transitions in hemoglobin: the T-to-T(high) quaternary transitions.
Biochemistry, 44, 2005

221051

數據於2024-06-12公開中

PDB statisticsPDBj update infoContact PDBjnumon