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7T8G
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BU of 7t8g by Molmil
G93A mutant of human SOD1 bound with MR6-8-2 in P21 space group
Descriptor: ACETATE ION, SELENIUM ATOM, SULFATE ION, ...
Authors:Amporndanai, K, Hasnain, S.S.
Deposit date:2021-12-16
Release date:2023-01-25
Last modified:2024-06-05
Method:X-RAY DIFFRACTION (1.35 Å)
Cite:Ebselen analogues delay disease onset and its course in fALS by on-target SOD-1 engagement.
Sci Rep, 14, 2024
7T8H
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BU of 7t8h by Molmil
G93A mutant of human SOD1 bound with MR6-26-2 in P21 space group
Descriptor: ACETATE ION, SULFATE ION, Superoxide dismutase [Cu-Zn], ...
Authors:Amporndanai, K, Hasnain, S.S.
Deposit date:2021-12-16
Release date:2023-01-25
Last modified:2024-06-05
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Ebselen analogues delay disease onset and its course in fALS by on-target SOD-1 engagement.
Sci Rep, 14, 2024
2K32
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BU of 2k32 by Molmil
Truncated AcrA from Campylobacter jejuni for glycosylation studies
Descriptor: A
Authors:Slynko, V, Schubert, M, Numao, S, Kowarik, M, Aebi, M, Allain, F.
Deposit date:2008-04-17
Release date:2009-02-03
Last modified:2024-05-08
Method:SOLUTION NMR
Cite:NMR structure determination of a segmentally labeled glycoprotein using in vitro glycosylation.
J.Am.Chem.Soc., 131, 2009
8EX1
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BU of 8ex1 by Molmil
Crystal structure of JAK2 JH2 (pseudokinase domain) in complex with Reversine
Descriptor: GLYCEROL, N~6~-cyclohexyl-N~2~-(4-morpholin-4-ylphenyl)-9H-purine-2,6-diamine, Tyrosine-protein kinase JAK2
Authors:Sampathkumar, P, Hubbard, S.R.
Deposit date:2022-10-24
Release date:2023-02-01
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Identification of Novel Small Molecule Ligands for JAK2 Pseudokinase Domain.
Pharmaceuticals, 16, 2023
8EX0
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BU of 8ex0 by Molmil
Crystal structure of JAK2 JH2 (pseudokinase domain) in complex with CDK2-IV
Descriptor: 4-{[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino}-N,N-diethylbenzamide, Tyrosine-protein kinase JAK2
Authors:Sampathkumar, P, Hubbard, S.R.
Deposit date:2022-10-24
Release date:2023-02-01
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Identification of Novel Small Molecule Ligands for JAK2 Pseudokinase Domain.
Pharmaceuticals, 16, 2023
8EX2
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BU of 8ex2 by Molmil
Crystal structure of JAK2 JH2 (pseudokinase domain) in complex with HTSA3
Descriptor: 3,5-diphenyl-2-(trifluoromethyl)-6~{H}-pyrazolo[1,5-a]pyrimidin-7-one, GLYCEROL, Tyrosine-protein kinase JAK2
Authors:Sampathkumar, P, Hubbard, S.R.
Deposit date:2022-10-24
Release date:2023-02-01
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Identification of Novel Small Molecule Ligands for JAK2 Pseudokinase Domain.
Pharmaceuticals, 16, 2023
6OW7
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BU of 6ow7 by Molmil
X-ray Structure of Polypeptide Deformylase with a Piperazic Acid
Descriptor: (3S)-2-{(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl}-N-(pyridin-2-yl)hexahydropyridazine-3-carboxamide, NICKEL (II) ION, Peptide deformylase, ...
Authors:Campobasso, N, Spletstoser, J, Ward, P.
Deposit date:2019-05-09
Release date:2019-06-26
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:Discovery of piperazic acid peptide deformylase inhibitors with in vivo activity for respiratory tract and skin infections.
Bioorg.Med.Chem.Lett., 29, 2019
8TM7
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BU of 8tm7 by Molmil
Human NAMPT in complex with substrate NAM and small molecule activator NP-A3
Descriptor: CHLORIDE ION, GLYCEROL, N-{2-[(4R)-2,2-dimethyl-4-(propan-2-yl)oxan-4-yl]ethyl}-N-[(4-methoxyphenyl)methyl]furan-2-carboxamide, ...
Authors:Ratia, K.M, Thatcher, G.R.
Deposit date:2023-07-28
Release date:2024-06-12
Method:X-RAY DIFFRACTION (1.79 Å)
Cite:Nicotinamide Phosphoribosyltransferase Positive Allosteric Modulators Attenuate Neuronal Oxidative Stress.
Acs Med.Chem.Lett., 15, 2024
4HSX
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BU of 4hsx by Molmil
Structure of the L100F mutant of dehaloperoxidase-hemoglobin A from Amphitrite ornata with 4-bromophenol
Descriptor: 4-BROMOPHENOL, Dehaloperoxidase A, GLYCEROL, ...
Authors:Thompson, M.K, Plummer, A, Franzen, S.
Deposit date:2012-10-31
Release date:2013-05-01
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.12 Å)
Cite:Role of polarity of the distal pocket in the control of inhibitor binding in dehaloperoxidase-hemoglobin.
Biochemistry, 52, 2013
4HSW
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BU of 4hsw by Molmil
Structure of the L100F mutant of dehaloperoxidase-hemoglobin A from Amphitrite ornata
Descriptor: Dehaloperoxidase A, GLYCEROL, PROTOPORPHYRIN IX CONTAINING FE, ...
Authors:Thompson, M.K, Plummer, A, Franzen, S.
Deposit date:2012-10-31
Release date:2013-05-01
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.22 Å)
Cite:Role of polarity of the distal pocket in the control of inhibitor binding in dehaloperoxidase-hemoglobin.
Biochemistry, 52, 2013
2OPC
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BU of 2opc by Molmil
Structure of Melampsora lini avirulence protein, AvrL567-A
Descriptor: AvrL567-A, COBALT (II) ION, IMIDAZOLE
Authors:Guncar, G, Wang, C.I, Forwood, J.K, Teh, T, Catanzariti, A.M, Ellis, J.G, Dodds, P.N, Kobe, B.
Deposit date:2007-01-29
Release date:2007-03-06
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (1.43 Å)
Cite:The use of Co2+ for crystallization and structure determination, using a conventional monochromatic X-ray source, of flax rust avirulence protein.
Acta Crystallogr.,Sect.F, 63, 2007
6NBL
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BU of 6nbl by Molmil
Cytochrome P450cam-putidaredoxin complex bound to camphor and cyanide
Descriptor: 1,1'-hexane-1,6-diyldipyrrolidine-2,5-dione, CALCIUM ION, CAMPHOR, ...
Authors:Follmer, A.H, Tripathi, S.M, Poulos, T.L.
Deposit date:2018-12-07
Release date:2019-03-06
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Ligand and Redox Partner Binding Generates a New Conformational State in Cytochrome P450cam (CYP101A1).
J. Am. Chem. Soc., 141, 2019
3ZRV
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BU of 3zrv by Molmil
The high resolution structure of a dimeric Hamp-Dhp fusion displays asymmetry - A291F mutant
Descriptor: HAMP, OSMOLARITY SENSOR PROTEIN ENVZ
Authors:Zeth, K, Hulko, M, Ferris, H.U, Martin, J.
Deposit date:2011-06-20
Release date:2011-07-06
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Mechanism of Regulation of Receptor Histidine Kinases.
Structure, 20, 2012
4AKM
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BU of 4akm by Molmil
Crystal structure of the human lysosome-associated membrane protein LAMP-3 (aka DC-LAMP)
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, IRIDIUM (III) ION, LYSOSOME-ASSOCIATED MEMBRANE GLYCOPROTEIN 3
Authors:Krausze, J, Wilke, S, Buessow, K.
Deposit date:2012-02-24
Release date:2012-08-15
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (2.687 Å)
Cite:Crystal Structure of the Conserved Domain of the Dc Lysosomal Associated Membrane Protein: Implications for the Lysosomal Glycocalyx.
Bmc Biol., 10, 2012
2Q7I
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BU of 2q7i by Molmil
The Wild Type Androgen Receptor Ligand Binding Domain Bound with Testosterone and an AR 20-30 Peptide
Descriptor: Androgen receptor, GLYCEROL, SULFATE ION, ...
Authors:Gampe, R.T.
Deposit date:2007-06-06
Release date:2007-07-24
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.87 Å)
Cite:Modulation of androgen receptor activation function 2 by testosterone and dihydrotestosterone.
J.Biol.Chem., 282, 2007
4G31
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BU of 4g31 by Molmil
Crystal Structure of GSK6414 Bound to PERK (R587-R1092, delete A660-T867) at 2.28 A Resolution
Descriptor: 1-[5-(4-amino-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydro-1H-indol-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone, Eukaryotic translation initiation factor 2-alpha kinase 3, GLYCEROL
Authors:Gampe, R.T, Axten, J.M.
Deposit date:2012-07-13
Release date:2012-08-08
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.28 Å)
Cite:Discovery of 7-Methyl-5-(1-{[3-(trifluoromethyl)phenyl]acetyl}-2,3-dihydro-1H-indol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine (GSK2606414), a Potent and Selective First-in-Class Inhibitor of Protein Kinase R (PKR)-like Endoplasmic Reticulum Kinase (PERK).
J.Med.Chem., 55, 2012
2RIU
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BU of 2riu by Molmil
Alternative models for two crystal structures of Candida albicans 3,4-dihydroxy-2-butanone 4-phosphate synthase- alternate interpreation
Descriptor: 3,4-dihydroxy-2-butanone 4-phosphate synthase, RIBULOSE-5-PHOSPHATE
Authors:Stenkamp, R.E, Le Trong, I.
Deposit date:2007-10-12
Release date:2008-01-29
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Alternative models for two crystal structures of Candida albicans 3,4-dihydroxy-2-butanone 4-phosphate synthase.
Acta Crystallogr.,Sect.D, 64, 2008
3O87
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BU of 3o87 by Molmil
Crystal structure of AmpC beta-lactamase in complex with a sulfonamide boronic acid inhibitor
Descriptor: 4-({[(dihydroxyboranyl)methyl]sulfamoyl}methyl)benzoic acid, Beta-lactamase, PHOSPHATE ION
Authors:Eidam, O, Romagnoli, C, Karpiak, J, Shoichet, B.K.
Deposit date:2010-08-02
Release date:2010-11-03
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.78 Å)
Cite:Design, Synthesis, Crystal Structures, and Antimicrobial Activity of Sulfonamide Boronic Acids as beta-Lactamase Inhibitors
J.Med.Chem., 53, 2010
6DPX
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BU of 6dpx by Molmil
X-ray crystal structure of AmpC beta-lactamase with inhibitor
Descriptor: (3-{[(3-chloro-2-hydroxyphenyl)sulfonyl]amino}phenyl)acetic acid, Beta-lactamase
Authors:Singh, I.
Deposit date:2018-06-09
Release date:2018-07-04
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Ultra-large library docking for discovering new chemotypes.
Nature, 566, 2019
2PNX
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BU of 2pnx by Molmil
The PHD finger of ING4 in complex with an H3K4Me3 histone peptide
Descriptor: H3K4Me3 peptide, Inhibitor of growth protein 4, ZINC ION
Authors:Champagne, K.S, Johnson, K, Kutateladze, T.G.
Deposit date:2007-04-25
Release date:2008-04-15
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:ING4 mediates crosstalk between histone H3 K4 trimethylation and H3 acetylation to attenuate cellular transformation
Mol.Cell, 33, 2009
6DPZ
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BU of 6dpz by Molmil
X-ray crystal structure of AmpC beta-lactamase with inhibitor
Descriptor: (1R,2S)-2-{[(pyrrolidin-1-yl)sulfonyl]amino}cyclooctane-1-carboxylic acid, Beta-lactamase
Authors:Singh, I.
Deposit date:2018-06-09
Release date:2018-07-04
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Ultra-large library docking for discovering new chemotypes.
Nature, 566, 2019
3O86
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BU of 3o86 by Molmil
Crystal structure of AmpC beta-lactamase in complex with a sulfonamide boronic acid inhibitor
Descriptor: Beta-lactamase, PHOSPHATE ION, {[(benzylsulfonyl)amino]methyl}boronic acid
Authors:Eidam, O, Romagnoli, C, Karpiak, J, Shoichet, B.K.
Deposit date:2010-08-02
Release date:2010-11-03
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Design, Synthesis, Crystal Structures, and Antimicrobial Activity of Sulfonamide Boronic Acids as beta-Lactamase Inhibitors
J.Med.Chem., 53, 2010
3O88
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BU of 3o88 by Molmil
Crystal structure of AmpC beta-lactamase in complex with a sulfonamide boronic acid inhibitor
Descriptor: 3-[(2R)-2-[(benzylsulfonyl)amino]-2-(dihydroxyboranyl)ethyl]benzoic acid, Beta-lactamase, PHOSPHATE ION
Authors:Eidam, O, Romagnoli, C, Karpiak, J, Shoichet, B.K.
Deposit date:2010-08-02
Release date:2010-11-03
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.64 Å)
Cite:Design, Synthesis, Crystal Structures, and Antimicrobial Activity of Sulfonamide Boronic Acids as beta-Lactamase Inhibitors
J.Med.Chem., 53, 2010
6DPT
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BU of 6dpt by Molmil
X-ray crystal structure of AmpC beta-lactamase with nanomolar inhibitor
Descriptor: 3-chloro-2-hydroxy-N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]phenyl}benzene-1-sulfonamide, Beta-lactamase
Authors:Singh, I.
Deposit date:2018-06-09
Release date:2018-07-04
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.79 Å)
Cite:Ultra-large library docking for discovering new chemotypes.
Nature, 566, 2019
2Q7L
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BU of 2q7l by Molmil
The Androgen Receptor Prostate Cancer Mutant H874Y Ligand Binding Domain Bound with Testosterone and a TIF2 box3 Coactivator Peptide 740-753
Descriptor: Androgen receptor, GLYCEROL, Nuclear receptor coactivator 2, ...
Authors:Gampe, R.T.
Deposit date:2007-06-07
Release date:2007-07-24
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.92 Å)
Cite:Modulation of androgen receptor activation function 2 by testosterone and dihydrotestosterone.
J.Biol.Chem., 282, 2007

224201

數據於2024-08-28公開中

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