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3HVX
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BU of 3hvx by Molmil
Escherichia coli Thiol peroxidase (Tpx) resolving cysteine to serine mutant (C95S) with an intermolecular disulfide bond
Descriptor: CHLORIDE ION, Thiol peroxidase
Authors:Hall, A, Sankaran, B, Karplus, P.A.
Deposit date:2009-06-16
Release date:2009-10-20
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.12 Å)
Cite:Structural changes common to catalysis in the Tpx peroxiredoxin subfamily.
J.Mol.Biol., 393, 2009
3I43
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BU of 3i43 by Molmil
Escherichia coli Thiol peroxidase (Tpx) wild type disulfide form
Descriptor: CITRIC ACID, Thiol peroxidase
Authors:Hall, A, Karplus, P.A.
Deposit date:2009-07-01
Release date:2009-10-20
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Structural changes common to catalysis in the Tpx peroxiredoxin subfamily.
J.Mol.Biol., 393, 2009
3HVS
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BU of 3hvs by Molmil
Escherichia coli Thiol peroxidase (Tpx) wild type disulfide form
Descriptor: CITRIC ACID, Thiol peroxidase
Authors:Hall, A, Karplus, P.A.
Deposit date:2009-06-16
Release date:2009-10-20
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Structural changes common to catalysis in the Tpx peroxiredoxin subfamily.
J.Mol.Biol., 393, 2009
3HVV
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BU of 3hvv by Molmil
Escherichia coli Thiol peroxidase (Tpx) peroxidatic cysteine to serine mutant (C61S)
Descriptor: Thiol peroxidase
Authors:Hall, A, Sankaran, B, Karplus, P.A.
Deposit date:2009-06-16
Release date:2009-10-20
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Structural changes common to catalysis in the Tpx peroxiredoxin subfamily.
J.Mol.Biol., 393, 2009
3MNG
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BU of 3mng by Molmil
wild type human PrxV with DTT bound as a competitive inhibitor
Descriptor: (4S,5S)-1,2-DITHIANE-4,5-DIOL, BROMIDE ION, GLYCEROL, ...
Authors:Hall, A, Karplus, P.A.
Deposit date:2010-04-21
Release date:2010-08-04
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:Structural Evidence that Peroxiredoxin Catalytic Power Is Based on Transition-State Stabilization.
J.Mol.Biol., 402, 2010
7UP7
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BU of 7up7 by Molmil
Crystal structure of C-terminal Domain of MSK1 in complex with covalently bound with literature RSK2 inhibitor indazole cyanoacrylamide compound 26 (soak)
Descriptor: (2S)-2-cyano-N-(1-hydroxy-2-methylpropan-2-yl)-3-[3-(3,4,5-trimethoxyphenyl)-1H-indazol-5-yl]propanamide, Ribosomal protein S6 kinase alpha-5
Authors:Yano, J.K, Abendroth, J, Hall, A.
Deposit date:2022-04-14
Release date:2022-07-20
Last modified:2022-08-03
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Discovery and Characterization of a Novel Series of Chloropyrimidines as Covalent Inhibitors of the Kinase MSK1.
Acs Med.Chem.Lett., 13, 2022
7UP8
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BU of 7up8 by Molmil
Crystal structure of C-terminal Domain of MSK1 in complex with covalently bound pyrrolopyrimidine compound 27 (co-crystal)
Descriptor: (5M)-5-(5-bromo-2-chloropyrimidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidine, Ribosomal protein S6 kinase alpha-5
Authors:Yano, J.K, Abendroth, J, Hall, A.
Deposit date:2022-04-14
Release date:2022-07-06
Last modified:2022-08-03
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Discovery and Characterization of a Novel Series of Chloropyrimidines as Covalent Inhibitors of the Kinase MSK1.
Acs Med.Chem.Lett., 13, 2022
7UP4
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BU of 7up4 by Molmil
Crystal structure of C-terminal Domain of MSK1 in complex with covalently bound pyrrolopyrimidine compound 20 (co-crystal)
Descriptor: (5M)-5-(2,5-dichloropyrimidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidine, Ribosomal protein S6 kinase alpha-5
Authors:Yano, J.K, Abendroth, J, Hall, A.
Deposit date:2022-04-14
Release date:2022-07-06
Last modified:2022-08-03
Method:X-RAY DIFFRACTION (3 Å)
Cite:Discovery and Characterization of a Novel Series of Chloropyrimidines as Covalent Inhibitors of the Kinase MSK1.
Acs Med.Chem.Lett., 13, 2022
7UP5
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BU of 7up5 by Molmil
Crystal structure of C-terminal Domain of MSK1 in complex with covalently bound pyrrolopyrimidine compound 23 (co-crystal)
Descriptor: (2M)-6-chloro-2-(5H-pyrrolo[3,2-d]pyrimidin-5-yl)pyridine-3-carbonitrile, IODIDE ION, Ribosomal protein S6 kinase alpha-5
Authors:Yano, J.K, Edwards, T.E, Hall, A.
Deposit date:2022-04-14
Release date:2022-07-06
Last modified:2022-08-03
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Discovery and Characterization of a Novel Series of Chloropyrimidines as Covalent Inhibitors of the Kinase MSK1.
Acs Med.Chem.Lett., 13, 2022
7UP6
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BU of 7up6 by Molmil
Crystal structure of C-terminal domain of MSK1 in complex with in covalently bound literature RSK2 inhibitor pyrrolopyrimidine cyanoacrylamide compound 25 (co-crystal)
Descriptor: (E)-3-(3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl)-2-cyanoacrylamide bound form, OXAMIC ACID, Ribosomal protein S6 kinase alpha-5
Authors:Yano, J.K, Abendroth, J, Hall, A.
Deposit date:2022-04-14
Release date:2022-08-31
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Discovery and Characterization of a Novel Series of Chloropyrimidines as Covalent Inhibitors of the Kinase MSK1.
Acs Med.Chem.Lett., 13, 2022
6G96
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BU of 6g96 by Molmil
Crystal structure of TacT3 (tRNA acetylating toxin) from Salmonella
Descriptor: ACETYL COENZYME *A, Acetyltransferase, BICINE, ...
Authors:Grabe, G.J, Rycroft, J.A, Gollan, B, Hall, A, Cheverton, A.M, Larrouy-Maumus, G, Hare, S.A, Helaine, S.
Deposit date:2018-04-10
Release date:2018-05-16
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.4766078 Å)
Cite:Activity of acetyltransferase toxins involved in Salmonella persister formation during macrophage infection.
Nat Commun, 9, 2018
3EMP
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BU of 3emp by Molmil
Crystal Structure of the S-acetanilide modified form of C165S AhpC
Descriptor: Alkyl hydroperoxide reductase subunit C
Authors:Karplus, P.A, Hall, A.
Deposit date:2008-09-24
Release date:2009-03-03
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (4 Å)
Cite:Cysteine pK(a) Values for the Bacterial Peroxiredoxin AhpC
Biochemistry, 47, 2008
5O0U
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BU of 5o0u by Molmil
Crystal structure of tarantula venom peptide Protoxin-II
Descriptor: 1,2-ETHANEDIOL, Beta/omega-theraphotoxin-Tp2a, CHLORIDE ION
Authors:Tabor, A, McCarthy, S, Reyes, F.E.
Deposit date:2017-05-17
Release date:2017-09-13
Last modified:2019-03-27
Method:X-RAY DIFFRACTION (0.99 Å)
Cite:The Role of Disulfide Bond Replacements in Analogues of the Tarantula Toxin ProTx-II and Their Effects on Inhibition of the Voltage-Gated Sodium Ion Channel Nav1.7.
J.Am.Chem.Soc., 139, 2017
5HKW
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BU of 5hkw by Molmil
Crystal Structure of Apo c-Cbl TKBD Refined to 2.25 A Resolution
Descriptor: E3 ubiquitin-protein ligase CBL, SODIUM ION
Authors:Lovell, S, Battaile, K.P, Mehzabeen, N, Zhang, N, Cooper, A, Gao, P, Perez, R.P.
Deposit date:2016-01-14
Release date:2017-01-18
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Crystal Structure of Apo c-Cbl TKBD Refined to 2.25 A Resolution
To be published
5HKY
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BU of 5hky by Molmil
Crystal structure of c-Cbl TKBD domain in complex with SPRY2 peptide (36-60, pY55) Refined to 1.8A Resolution (P6 form)
Descriptor: CHLORIDE ION, E3 ubiquitin-protein ligase CBL, PENTAETHYLENE GLYCOL, ...
Authors:Lovell, S, Battaile, K.P, Mehzabeen, N, Zhang, N, Cooper, A, Gao, P, Perez, R.P.
Deposit date:2016-01-14
Release date:2017-01-18
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Crystal structure of c-Cbl TKBD domain in complex with SPRY2 peptide (36-60, pY55) Refined to 1.8A Resolution (P6 form)
To be published
5HKZ
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BU of 5hkz by Molmil
Crystal Structure of c-Cbl TKBD in complex with SPRY2 peptide (36-60, pY55) Refined to 1.8 A Resolution (P21 form)
Descriptor: E3 ubiquitin-protein ligase CBL, Protein sprouty homolog 2, SODIUM ION
Authors:Lovell, S, Battaile, K.P, Mehzabeen, N, Zhang, N, Cooper, A, Gao, P, Perez, R.P.
Deposit date:2016-01-14
Release date:2017-01-18
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Crystal Structure of c-Cbl TKBD in complex with SPRY2 peptide (36-60, pY55) Refined to 1.8 A Resolution (P21 form)
To be published
5HKX
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BU of 5hkx by Molmil
Crystal Structure of c-Cbl TKBD-RING domains (Y371E mutant) Refined to 1.85 A Resolution
Descriptor: 1,2-ETHANEDIOL, E3 ubiquitin-protein ligase CBL, SODIUM ION, ...
Authors:Lovell, S, Battaile, K.P, Mehzabeen, N, Zhang, N, Cooper, A, Gao, P, Perez, R.P.
Deposit date:2016-01-14
Release date:2017-01-18
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Crystal Structure of c-Cbl TKBD-RING domains (Y371E mutant) Refined to 1.85 A Resolution
To be published
5HL0
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BU of 5hl0 by Molmil
Crystal Structure of c-Cbl TKBD in complex with SPRY2 peptide (54-60, pY55) Refined to 2.2A Resolution
Descriptor: E3 ubiquitin-protein ligase CBL, SODIUM ION, Sprouty 2 (SPRY2)
Authors:Lovell, S, Battaile, K.P, Mehzabeen, N, Zhang, N, Cooper, A, Gao, P, Perez, R.P.
Deposit date:2016-01-14
Release date:2017-01-18
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Crystal Structure of c-Cbl TKBD in complex with SPRY2 peptide (54-60, pY55) Refined to 2.2A Resolution
To Be Published
8P41
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BU of 8p41 by Molmil
Crystal structure of glucocerebrosidase in complex with allosteric activator
Descriptor: 2-[2-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]ethanoylamino]-5-chloranyl-benzoic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Schulze, M.-S.
Deposit date:2023-05-18
Release date:2024-03-06
Method:X-RAY DIFFRACTION (1.83 Å)
Cite:Identification of ss-Glucocerebrosidase Activators for Glucosylceramide hydrolysis.
Chemmedchem, 2024
8P3E
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BU of 8p3e by Molmil
Crystal structure of glucocerebrosidase in complex with allosteric activator
Descriptor: 2-[[3-[(4-chlorophenyl)carbamoyl]phenyl]sulfonylamino]benzoic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Schulze, M.-S.
Deposit date:2023-05-17
Release date:2024-03-06
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Identification of ss-Glucocerebrosidase Activators for Glucosylceramide hydrolysis.
Chemmedchem, 2024
5LOV
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BU of 5lov by Molmil
DZ-2384 tubulin complex
Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, DZ 2384, ...
Authors:Prota, A.E, Steinmetz, M.O, Shore, G.C, Brouhard, G, Roulston, A.
Deposit date:2016-08-10
Release date:2016-11-30
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:The synthetic diazonamide DZ-2384 has distinct effects on microtubule curvature and dynamics without neurotoxicity.
Sci Transl Med, 8, 2016
3UCP
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BU of 3ucp by Molmil
Outer membrane Endecaheme cytochrome UndA from Shewanella sp. HRCR-6
Descriptor: CALCIUM ION, GLYCEROL, HEME C, ...
Authors:Edwards, M.J, Clarke, T.A.
Deposit date:2011-10-27
Release date:2012-08-08
Method:X-RAY DIFFRACTION (1.76 Å)
Cite:The Crystal Structure of the Extracellular 11-heme Cytochrome UndA Reveals a Conserved 10-heme Motif and Defined Binding Site for Soluble Iron Chelates.
Structure, 20, 2012
3UFH
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BU of 3ufh by Molmil
Crystal structure of UndA with Iron Citrate bound
Descriptor: CALCIUM ION, CITRATE ANION, FE (III) ION, ...
Authors:Edwards, M.J, Clarke, T.A.
Deposit date:2011-11-01
Release date:2012-08-08
Method:X-RAY DIFFRACTION (2.23 Å)
Cite:The Crystal Structure of the Extracellular 11-heme Cytochrome UndA Reveals a Conserved 10-heme Motif and Defined Binding Site for Soluble Iron Chelates.
Structure, 20, 2012
3UFK
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BU of 3ufk by Molmil
Crystal structure of UndA complexed with Iron Nitrilotriacetate
Descriptor: CALCIUM ION, FE (III) ION, GLYCEROL, ...
Authors:Edwards, M.J, Clarke, T.A.
Deposit date:2011-11-01
Release date:2012-08-08
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:The Crystal Structure of the Extracellular 11-heme Cytochrome UndA Reveals a Conserved 10-heme Motif and Defined Binding Site for Soluble Iron Chelates.
Structure, 20, 2012
5VCJ
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BU of 5vcj by Molmil
Structure of alpha-galactosylphytosphingosine bound by CD1d and in complex with the Va14Vb8.2 TCR
Descriptor: (2S,3S,4R)-2-amino-3,4-dihydroxyoctadecyl alpha-D-galactopyranoside, 2-acetamido-2-deoxy-beta-D-glucopyranose, Antigen-presenting glycoprotein CD1d1, ...
Authors:Wang, J, Zajonc, D.M.
Deposit date:2017-03-31
Release date:2018-04-04
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (3.16 Å)
Cite:Enhancing T cell responses and tumour immunity by vaccination with peptides conjugated to a weak NKT cell agonist.
Org. Biomol. Chem., 17, 2019

 

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