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PDB: 1279 件

2UYB
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S161A mutant of Bacillus subtilis Oxalate Decarboxylase OxdC
分子名称: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, FORMIC ACID, MANGANESE (II) ION, ...
著者Just, V.J, Burrell, M.R, Bowater, L, McRobbie, I, Stevenson, C.E.M, Lawson, D.M, Bornemann, S.
登録日2007-04-03
公開日2007-08-21
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献The Identity of the Active Site of Oxalate Decarboxylase and the Importance of the Stability of Active-Site Lid Conformations.
Biochem.J., 407, 2007
7JG4
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Human GAR transformylase in complex with GAR substrate and AGF131 inhibitor
分子名称: GLYCINAMIDE RIBONUCLEOTIDE, N-(5-{3-[(1S,7R,8R,9S)-4-amino-2-oxo-7lambda~4~-thia-3,5-diazatetracyclo[4.3.0.0~1,7~.0~7,9~]nona-3,5-dien-8-yl]propyl}thiophene-2-carbonyl)-L-glutamic acid, SODIUM ION, ...
著者Wong-Roushar, J, Dann III, C.E.
登録日2020-07-18
公開日2021-03-31
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.455 Å)
主引用文献Discovery of 6-substituted thieno[2,3-d]pyrimidine analogs as dual inhibitors of glycinamide ribonucleotide formyltransferase and 5-aminoimidazole-4-carboxamide ribonucleotide formyltransferase in de novo purine nucleotide biosynthesis in folate receptor expressing human tumors
Bioorg.Med.Chem., 37, 2021
2Y1Z
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Human alphaB Crystallin ACD R120G
分子名称: (4R)-2-METHYLPENTANE-2,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, ALPHA-CRYSTALLIN B CHAIN
著者Clark, A.R, Bagneris, C, Naylor, C.E, Keep, N.H, Slingsby, C.
登録日2010-12-10
公開日2011-03-02
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Crystal Structure of R120G Disease Mutant of Human Alphab-Crystallin Domain Dimer Shows Closure of a Groove
J.Mol.Biol., 408, 2011
2XFR
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Crystal structure of barley beta-amylase at atomic resolution
分子名称: 1,2-ETHANEDIOL, BETA-AMYLASE
著者Rejzek, M, Stevenson, C.E.M, Southard, A.M, Stanley, D, Denyer, K, Smith, A.M, Naldrett, M.J, Lawson, D.M, Field, R.A.
登録日2010-05-28
公開日2010-12-01
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (0.97 Å)
主引用文献Chemical Genetics and Cereal Starch Metabolism: Structural Basis of the Non-Covalent and Covalent Inhibition of Barley Beta-Amylase.
Mol.Biosyst., 7, 2011
5R87
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PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z44592329 in complex with INTERLEUKIN-1 BETA
分子名称: Interleukin-1 beta, N-phenyl-N'-pyridin-3-ylurea, SULFATE ION
著者De Nicola, G.F, Nichols, C.E.
登録日2020-03-03
公開日2020-04-22
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.47 Å)
主引用文献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
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PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z1891773393 in complex with INTERLEUKIN-1 BETA
分子名称: Interleukin-1 beta, N-{4-[(1S)-1-aminoethyl]phenyl}cyclopropanecarboxamide, SULFATE ION
著者De Nicola, G.F, Nichols, C.E.
登録日2020-03-03
公開日2020-04-22
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.56 Å)
主引用文献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
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PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment KCL077 in complex with MAP kinase p38-alpha
分子名称: CHLORIDE ION, DIMETHYL SULFOXIDE, MAGNESIUM ION, ...
著者De Nicola, G.F, Nichols, C.E.
登録日2020-03-04
公開日2020-07-22
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.489 Å)
主引用文献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
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PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N14246a in complex with MAP kinase p38-alpha
分子名称: 2,3-dihydro-1-benzoxepine-5-carboxylic acid, CHLORIDE ION, DIMETHYL SULFOXIDE, ...
著者De Nicola, G.F, Nichols, C.E.
登録日2020-03-04
公開日2020-07-22
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.498 Å)
主引用文献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
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PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N09036b in complex with MAP kinase p38-alpha
分子名称: 1-(3-methylpyridin-2-yl)-1,4-diazepane, CHLORIDE ION, DIMETHYL SULFOXIDE, ...
著者De Nicola, G.F, Nichols, C.E.
登録日2020-03-04
公開日2020-07-22
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.57 Å)
主引用文献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
2WWN
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BU of 2wwn by Molmil
Yersinia pseudotuberculosis Superoxide Dismutase C with bound Azide
分子名称: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, AZIDE ION, SUPEROXIDE DISMUTASE [CU-ZN], ...
著者Basak, A.K, Duffield, M.L, Naylor, C.E, Huyet, J, Titball, R.W.
登録日2009-10-26
公開日2010-11-03
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Crystal Structure of the Yersinia Pseudotuberculosis Superoxide Dismutase (Sodc)
To be Published
2X07
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cytochrome c peroxidase: engineered ascorbate binding site
分子名称: Cytochrome c peroxidase, mitochondrial, PROTOPORPHYRIN IX CONTAINING FE
著者Murphy, E.J, Metcalfe, C.L, Gumiero, A, Raven, E.L, Moody, P.C.E.
登録日2009-12-07
公開日2010-11-10
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.86 Å)
主引用文献Engineering the substrate specificity and reactivity of a heme protein: creation of an ascorbate binding site in cytochrome c peroxidase.
Biochemistry, 47, 2008
2WY6
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BU of 2wy6 by Molmil
Clostridium perfringens alpha-toxin strain NCTC8237 mutant T74I
分子名称: CADMIUM ION, CALCIUM ION, GLYCEROL, ...
著者Vachieri, S.G, Naylor, C.E, Basak, A.K.
登録日2009-11-12
公開日2009-11-24
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (3.2 Å)
主引用文献Comparison of a Nontoxic Variant of Clostridium Perfringens [Alpha]-Toxin with the Toxic Wild-Type Strain
Acta Crystallogr.,Sect.D, 66, 2011
2WU9
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BU of 2wu9 by Molmil
Crystal structure of peroxisomal KAT2 from Arabidopsis thaliana
分子名称: 1,2-ETHANEDIOL, 3-KETOACYL-COA THIOLASE 2, PEROXISOMAL
著者Pye, V.E, Christensen, C.E, Dyer, J.H, Arent, S, Henriksen, A.
登録日2009-10-01
公開日2010-05-12
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Peroxisomal Plant 3-Ketoacyl-Coa Thiolases Structure and Activity are Regulated by a Sensitive Redox Switch
J.Biol.Chem., 285, 2010
5R8D
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BU of 5r8d by Molmil
PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z1745658474 in complex with INTERLEUKIN-1 BETA
分子名称: 2-(trifluoromethyl)pyrimidine-5-carboxamide, Interleukin-1 beta, SULFATE ION
著者De Nicola, G.F, Nichols, C.E.
登録日2020-03-03
公開日2020-04-22
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.47 Å)
主引用文献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
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BU of 5r8v by Molmil
PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N09139b in complex with MAP kinase p38-alpha
分子名称: CHLORIDE ION, DIMETHYL SULFOXIDE, MAGNESIUM ION, ...
著者De Nicola, G.F, Nichols, C.E.
登録日2020-03-04
公開日2020-07-22
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.479 Å)
主引用文献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
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BU of 5r9a by Molmil
PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N13838a in complex with MAP kinase p38-alpha
分子名称: 4-benzamido-2-methyl-pyrazole-3-carboxamide, CHLORIDE ION, GLYCEROL, ...
著者De Nicola, G.F, Nichols, C.E.
登録日2020-03-04
公開日2020-07-22
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.53 Å)
主引用文献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
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BU of 5r9q by Molmil
PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N07422b in complex with MAP kinase p38-alpha
分子名称: 1-phenylmethoxyurea, CHLORIDE ION, Mitogen-activated protein kinase 14, ...
著者De Nicola, G.F, Nichols, C.E.
登録日2020-03-04
公開日2020-07-22
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.645 Å)
主引用文献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
2WUA
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Structure of the peroxisomal 3-ketoacyl-CoA thiolase from Sunflower
分子名称: ACETOACETYL COA THIOLASE
著者Pye, V.E, Christensen, C.E, Dyer, J.H, Arent, S, Henriksen, A.
登録日2009-10-01
公開日2010-05-12
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Peroxisomal Plant 3-Ketoacyl-Coa Thiolases Structure and Activity are Regulated by a Sensitive Redox Switch
J.Biol.Chem., 285, 2010
5RA5
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BU of 5ra5 by Molmil
PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N11302a in complex with MAP kinase p38-alpha
分子名称: (1~{S},5~{R})-8-methyl-8-azabicyclo[3.2.1]octan-3-amine, CHLORIDE ION, DIMETHYL SULFOXIDE, ...
著者De Nicola, G.F, Nichols, C.E.
登録日2020-03-04
公開日2020-07-22
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.54 Å)
主引用文献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
5OCT
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Discovery of small molecules binding to KRAS via high affinity antibody fragment competition method.
分子名称: DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, GTPase KRas, ...
著者Cruz-Migoni, A, Ehebauer, M.T, Phillips, S.E.V, Quevedo, C.E, Rabbitts, T.H.
登録日2017-07-03
公開日2018-08-22
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2.07 Å)
主引用文献Small molecule inhibitors of RAS-effector protein interactions derived using an intracellular antibody fragment.
Nat Commun, 9, 2018
2XEY
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Crystal structure of checkpoint kinase 1 (Chk1) in complex with inhibitors
分子名称: 3-(1H-INDOL-3-YL)-6-(1H-PYRAZOL-4-YL)IMIDAZO[1,2-A]PYRAZINE, SERINE/THREONINE-PROTEIN KINASE CHK1
著者Matthews, T.P, McHardy, T, Klair, S, Boxall, K, Fisher, M, Cherry, M, Allen, C.E, Addison, G.J, Ellard, J, Aherne, G.W, Westwood, I.M, van Montfort, R, Garrett, M.D, Reader, J.C, Collins, I.
登録日2010-05-19
公開日2010-06-30
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献Design and Evaluation of 3,6-Di(Hetero)Aryl Imidazo[1,2-A]Pyrazines as Inhibitors of Checkpoint and Other Kinases.
Bioorg.Med.Chem.Lett., 20, 2010
2XPE
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Oxidised Thiol peroxidase (Tpx) from Yersinia pseudotuberculosis
分子名称: THIOL PEROXIDASE
著者Gabrielsen, M, Zetterstrom, C.E, Wang, D, Elofsson, M, Roe, A.J.
登録日2010-08-26
公開日2011-08-10
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Structural Characterisation of Tpx from Yersinia Pseudotuberculosis Reveals Insights Into the Binding of Salicylidene Acylhydrazide Compounds.
Plos One, 7, 2012
2VCN
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BU of 2vcn by Molmil
Structure of isoniazid (INH) bound to cytosolic soybean ascorbate peroxidase mutant W41A
分子名称: 4-(DIAZENYLCARBONYL)PYRIDINE, ASCORBATE PEROXIDASE, PROTOPORPHYRIN IX CONTAINING FE, ...
著者Metcalfe, C.L, Macdonald, I.K, Brown, K.A, Raven, E.L, Moody, P.C.E.
登録日2007-09-25
公開日2007-12-04
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (1.2 Å)
主引用文献The Tuberculosis Prodrug Isoniazid Bound to Activating Peroxidases.
J.Biol.Chem., 283, 2008
2UYK
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Crystal structure of E. coli TdcF with bound serine
分子名称: PROTEIN TDCF, SERINE
著者Burman, J.D, Stevenson, C.E.M, Sawers, R.G, Lawson, D.M.
登録日2007-04-10
公開日2007-05-29
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献The Crystal Structure of Escherichia Coli Tdcf, a Member of the Highly Conserved Yjgf/Yer057C/Uk114 Family.
Bmc Struct.Biol., 7, 2007
2V2E
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Structure of isoniazid (INH) bound to cytochrome c peroxidase mutant N184R Y36A
分子名称: 4-(DIAZENYLCARBONYL)PYRIDINE, CYTOCHROME C PEROXIDASE, PROTOPORPHYRIN IX CONTAINING FE
著者Metcalfe, C.L, Macdonald, I.K, Brown, K.A, Raven, E.L, Moody, P.C.E.
登録日2007-06-05
公開日2007-12-04
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (1.68 Å)
主引用文献The Tuberculosis Prodrug Isoniazid Bound to Activating Peroxidases.
J.Biol.Chem., 283, 2008

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