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PDB: 1279 results

2UYB
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S161A mutant of Bacillus subtilis Oxalate Decarboxylase OxdC
Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, FORMIC ACID, MANGANESE (II) ION, ...
Authors:Just, V.J, Burrell, M.R, Bowater, L, McRobbie, I, Stevenson, C.E.M, Lawson, D.M, Bornemann, S.
Deposit date:2007-04-03
Release date:2007-08-21
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.1 Å)
Cite: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
Descriptor: 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, ...
Authors:Wong-Roushar, J, Dann III, C.E.
Deposit date:2020-07-18
Release date:2021-03-31
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.455 Å)
Cite: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
Descriptor: (4R)-2-METHYLPENTANE-2,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, ALPHA-CRYSTALLIN B CHAIN
Authors:Clark, A.R, Bagneris, C, Naylor, C.E, Keep, N.H, Slingsby, C.
Deposit date:2010-12-10
Release date:2011-03-02
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (2.5 Å)
Cite: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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BU of 2xfr by Molmil
Crystal structure of barley beta-amylase at atomic resolution
Descriptor: 1,2-ETHANEDIOL, BETA-AMYLASE
Authors: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.
Deposit date:2010-05-28
Release date:2010-12-01
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (0.97 Å)
Cite: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
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
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BU of 5r8l by Molmil
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
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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
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BU of 5r9k by Molmil
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
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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
2WWN
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BU of 2wwn by Molmil
Yersinia pseudotuberculosis Superoxide Dismutase C with bound Azide
Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, AZIDE ION, SUPEROXIDE DISMUTASE [CU-ZN], ...
Authors:Basak, A.K, Duffield, M.L, Naylor, C.E, Huyet, J, Titball, R.W.
Deposit date:2009-10-26
Release date:2010-11-03
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Crystal Structure of the Yersinia Pseudotuberculosis Superoxide Dismutase (Sodc)
To be Published
2X07
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BU of 2x07 by Molmil
cytochrome c peroxidase: engineered ascorbate binding site
Descriptor: Cytochrome c peroxidase, mitochondrial, PROTOPORPHYRIN IX CONTAINING FE
Authors:Murphy, E.J, Metcalfe, C.L, Gumiero, A, Raven, E.L, Moody, P.C.E.
Deposit date:2009-12-07
Release date:2010-11-10
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.86 Å)
Cite: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
Descriptor: CADMIUM ION, CALCIUM ION, GLYCEROL, ...
Authors:Vachieri, S.G, Naylor, C.E, Basak, A.K.
Deposit date:2009-11-12
Release date:2009-11-24
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (3.2 Å)
Cite: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
Descriptor: 1,2-ETHANEDIOL, 3-KETOACYL-COA THIOLASE 2, PEROXISOMAL
Authors:Pye, V.E, Christensen, C.E, Dyer, J.H, Arent, S, Henriksen, A.
Deposit date:2009-10-01
Release date:2010-05-12
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.5 Å)
Cite: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
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
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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
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
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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
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
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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
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
2WUA
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BU of 2wua by Molmil
Structure of the peroxisomal 3-ketoacyl-CoA thiolase from Sunflower
Descriptor: ACETOACETYL COA THIOLASE
Authors:Pye, V.E, Christensen, C.E, Dyer, J.H, Arent, S, Henriksen, A.
Deposit date:2009-10-01
Release date:2010-05-12
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.8 Å)
Cite: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
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
5OCT
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BU of 5oct by Molmil
Discovery of small molecules binding to KRAS via high affinity antibody fragment competition method.
Descriptor: DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, GTPase KRas, ...
Authors:Cruz-Migoni, A, Ehebauer, M.T, Phillips, S.E.V, Quevedo, C.E, Rabbitts, T.H.
Deposit date:2017-07-03
Release date:2018-08-22
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.07 Å)
Cite:Small molecule inhibitors of RAS-effector protein interactions derived using an intracellular antibody fragment.
Nat Commun, 9, 2018
2XEY
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BU of 2xey by Molmil
Crystal structure of checkpoint kinase 1 (Chk1) in complex with inhibitors
Descriptor: 3-(1H-INDOL-3-YL)-6-(1H-PYRAZOL-4-YL)IMIDAZO[1,2-A]PYRAZINE, SERINE/THREONINE-PROTEIN KINASE CHK1
Authors: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.
Deposit date:2010-05-19
Release date:2010-06-30
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.7 Å)
Cite: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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BU of 2xpe by Molmil
Oxidised Thiol peroxidase (Tpx) from Yersinia pseudotuberculosis
Descriptor: THIOL PEROXIDASE
Authors:Gabrielsen, M, Zetterstrom, C.E, Wang, D, Elofsson, M, Roe, A.J.
Deposit date:2010-08-26
Release date:2011-08-10
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.5 Å)
Cite: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
Descriptor: 4-(DIAZENYLCARBONYL)PYRIDINE, ASCORBATE PEROXIDASE, PROTOPORPHYRIN IX CONTAINING FE, ...
Authors:Metcalfe, C.L, Macdonald, I.K, Brown, K.A, Raven, E.L, Moody, P.C.E.
Deposit date:2007-09-25
Release date:2007-12-04
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (1.2 Å)
Cite:The Tuberculosis Prodrug Isoniazid Bound to Activating Peroxidases.
J.Biol.Chem., 283, 2008
2UYK
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BU of 2uyk by Molmil
Crystal structure of E. coli TdcF with bound serine
Descriptor: PROTEIN TDCF, SERINE
Authors:Burman, J.D, Stevenson, C.E.M, Sawers, R.G, Lawson, D.M.
Deposit date:2007-04-10
Release date:2007-05-29
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (1.6 Å)
Cite: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
Descriptor: 4-(DIAZENYLCARBONYL)PYRIDINE, CYTOCHROME C PEROXIDASE, PROTOPORPHYRIN IX CONTAINING FE
Authors:Metcalfe, C.L, Macdonald, I.K, Brown, K.A, Raven, E.L, Moody, P.C.E.
Deposit date:2007-06-05
Release date:2007-12-04
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (1.68 Å)
Cite:The Tuberculosis Prodrug Isoniazid Bound to Activating Peroxidases.
J.Biol.Chem., 283, 2008

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