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5K6M
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BU of 5k6m by Molmil
Structure of a GH3 b-glIcosidase from cow rumen metagenome in complex with glucose
Descriptor: B-GLUCOSIDASE, SULFATE ION, beta-D-glucopyranose
Authors:Ramirez-Escudero, M, Sanz-Aparicio, J.
Deposit date:2016-05-25
Release date:2016-10-05
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.17 Å)
Cite:Structural and Functional Characterization of a Ruminal beta-Glycosidase Defines a Novel Subfamily of Glycoside Hydrolase Family 3 with Permuted Domain Topology.
J.Biol.Chem., 291, 2016
4R6V
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BU of 4r6v by Molmil
Crystal Structure of FGF Receptor (FGFR) 4 Kinase Harboring the V550L Gate-Keeper Mutation in Complex with FIIN-3, an Irreversible Tyrosine Kinase Inhibitor Capable of Overcoming FGFR kinase Gate-Keeper Mutations
Descriptor: Fibroblast growth factor receptor 4, N-[4-({[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl](6-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)amino}methyl)phenyl]propanamide, SULFATE ION
Authors:Huang, Z, Mohammadi, M.
Deposit date:2014-08-26
Release date:2014-10-29
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.353 Å)
Cite:Development of covalent inhibitors that can overcome resistance to first-generation FGFR kinase inhibitors.
Proc.Natl.Acad.Sci.USA, 111, 2014
5K6L
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BU of 5k6l by Molmil
Structure of a GH3 b-glucosidase from cow rumen metagenome
Descriptor: B-GLUCOSIDASE, GLYCEROL
Authors:Ramirez-Escudero, M, Sanz-Aparicio, J.
Deposit date:2016-05-25
Release date:2016-10-05
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.83 Å)
Cite:Structural and Functional Characterization of a Ruminal beta-Glycosidase Defines a Novel Subfamily of Glycoside Hydrolase Family 3 with Permuted Domain Topology.
J.Biol.Chem., 291, 2016
4R6Z
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BU of 4r6z by Molmil
Crystal Structure of CNG mimicking NaK mutant, NaK-ETPP, Cs+ complex
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, CESIUM ION, GLYCINE, ...
Authors:De March, M, Napolitano, L.M.R, Onesti, S.
Deposit date:2014-08-26
Release date:2015-07-01
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:A structural, functional, and computational analysis suggests pore flexibility as the base for the poor selectivity of CNG channels.
Proc.Natl.Acad.Sci.USA, 112, 2015
4R8C
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BU of 4r8c by Molmil
Crystal Structure of CNG mimicking NaK-ETPP mutant in complex with Rb+
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, GLYCINE, Potassium channel protein, ...
Authors:De March, M, Napolitano, L.M.R, Onesti, S.
Deposit date:2014-09-01
Release date:2015-07-01
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:A structural, functional, and computational analysis suggests pore flexibility as the base for the poor selectivity of CNG channels.
Proc.Natl.Acad.Sci.USA, 112, 2015
4RBZ
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BU of 4rbz by Molmil
X-ray structure of RNA containing adenosine phosphorodithioate
Descriptor: 5'-R(*CP*GP*CP*GP*(A2M)P*(ADS)P*UP*UP*AP*GP*CP*G)-3'
Authors:Pallan, P.S, Egli, M.
Deposit date:2014-09-13
Release date:2015-09-16
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.18 Å)
Cite:Crystal Structure, Stability and siRNA Activity of Phosphorodithioate-Modified RNAs
To be Published
4RAI
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BU of 4rai by Molmil
Crystal Structure of CNG mimicking NaK-ETPP mutant in complex with Na+
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, GLYCINE, Potassium channel protein, ...
Authors:De March, M, Napolitano, L.M.R, Onesti, S.
Deposit date:2014-09-10
Release date:2015-07-01
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.31 Å)
Cite:A structural, functional, and computational analysis suggests pore flexibility as the base for the poor selectivity of CNG channels.
Proc.Natl.Acad.Sci.USA, 112, 2015
3ZN2
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BU of 3zn2 by Molmil
protein engineering of halohydrin dehalogenase
Descriptor: 1-METHOXY-2-[2-(2-METHOXY-ETHOXY]-ETHANE, ACETATE ION, HALOHYDRIN DEHALOGENASE, ...
Authors:Schallmey, M, Jekel, P, Tang, L, Majeric-Elenkov, M, Hoeffken, H.W, Hauer, B, Janssen, D.B.
Deposit date:2013-02-13
Release date:2014-03-05
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:A Single Point Mutation Enhances Hydroxynitrile Synthesis by Halohydrin Dehalogenase.
Enzyme.Microb.Technol., 70, 2015
7SQO
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BU of 7sqo by Molmil
Structure of the orexin-2 receptor(OX2R) bound to TAK-925, Gi and scFv16
Descriptor: Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, Guanine nucleotide-binding protein G(i) subunit alpha-1, ...
Authors:McGrath, A.P, Kang, Y, Flinspach, M.
Deposit date:2021-11-05
Release date:2022-05-25
Last modified:2022-07-06
Method:ELECTRON MICROSCOPY (3.17 Å)
Cite:Molecular mechanism of the wake-promoting agent TAK-925.
Nat Commun, 13, 2022
7SNO
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BU of 7sno by Molmil
Structure of Bacple_01701(H214N), a 6-O-galactose porphyran sulfatase
Descriptor: 1,2-ETHANEDIOL, 6-O-sulfo-alpha-L-galactopyranose-(1-3)-beta-D-galactopyranose-(1-4)-6-O-sulfo-alpha-L-galactopyranose-(1-3)-beta-D-galactopyranose, Arylsulfatase, ...
Authors:Ulaganathan, T, Cygler, M.
Deposit date:2021-10-28
Release date:2022-10-05
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:The porphyran degradation system of the human gut microbiota is complete, phylogenetically diverse and geographically structured across Asian populations
Biorxiv, 2023
7SNJ
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BU of 7snj by Molmil
Structure of Bacple_01701, a 6-O-galactose porphyran sulfatase
Descriptor: 1,2-ETHANEDIOL, 1-ETHOXY-2-(2-ETHOXYETHOXY)ETHANE, Arylsulfatase, ...
Authors:Ulaganathan, T, Cygler, M.
Deposit date:2021-10-28
Release date:2022-10-05
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.74 Å)
Cite:The porphyran degradation system of the human gut microbiota is complete, phylogenetically diverse and geographically structured across Asian populations
Biorxiv, 2023
3EV0
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BU of 3ev0 by Molmil
Crystal Structure of Ribonuclease A in 70% Dimethyl Sulfoxide
Descriptor: DIMETHYL SULFOXIDE, Ribonuclease pancreatic
Authors:Dechene, M, Wink, G, Smith, M, Swartz, P, Mattos, C.
Deposit date:2008-10-12
Release date:2009-06-23
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (1.76 Å)
Cite:Multiple solvent crystal structures of ribonuclease A: An assessment of the method
Proteins, 76, 2009
7AWE
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BU of 7awe by Molmil
HUMAN IMMUNOPROTEASOME 20S PARTICLE IN COMPLEX WITH [(1R)-2-(1-benzofuran-3-yl)-1-{[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]formamido}ethyl]boronic acid
Descriptor: Proteasome subunit alpha type-1, Proteasome subunit alpha type-2, Proteasome subunit alpha type-3, ...
Authors:Musil, D, Klein, M.
Deposit date:2020-11-06
Release date:2021-06-09
Last modified:2021-08-11
Method:X-RAY DIFFRACTION (2.288 Å)
Cite:M3258 Is a Selective Inhibitor of the Immunoproteasome Subunit LMP7 ( beta 5i) Delivering Efficacy in Multiple Myeloma Models.
Mol.Cancer Ther., 20, 2021
3EAM
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BU of 3eam by Molmil
An open-pore structure of a bacterial pentameric ligand-gated ion channel
Descriptor: 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, DODECYL-BETA-D-MALTOSIDE, Glr4197 protein
Authors:Bocquet, N, Nury, H, Baaden, M, Le Poupon, C, Changeux, J.P, Delarue, M, Corringer, P.J.
Deposit date:2008-08-26
Release date:2008-11-04
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:X-ray structure of a pentameric ligand-gated ion channel in an apparently open conformation.
Nature, 457, 2009
2VCD
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BU of 2vcd by Molmil
Solution structure of the FKBP-domain of Legionella pneumophila Mip in complex with rapamycin
Descriptor: Outer membrane protein MIP, RAPAMYCIN IMMUNOSUPPRESSANT DRUG
Authors:Ceymann, A, Horstmann, M, Ehses, P, Schweimer, K, Paschke, A.-K, Fischer, G, Roesch, P, Faber, C.
Deposit date:2007-09-20
Release date:2008-09-02
Last modified:2024-05-15
Method:SOLUTION NMR
Cite:Solution structure of the Legionella pneumophila Mip-rapamycin complex.
BMC Struct. Biol., 8, 2008
3E5Z
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BU of 3e5z by Molmil
X-Ray structure of the putative gluconolactonase in protein family PF08450. Northeast Structural Genomics Consortium target DrR130.
Descriptor: MAGNESIUM ION, putative Gluconolactonase
Authors:Kuzin, A.P, Abashidze, M, Seetharaman, J, Wang, D, Mao, L, Maglaqui, M, Xiao, R, Liu, J, Baran, M.C, Acton, T.B, Rost, B, Tong, S.N, Montelione, G.T, Tong, L, Hunt, J.F, Northeast Structural Genomics Consortium (NESG)
Deposit date:2008-08-14
Release date:2008-09-30
Last modified:2017-10-25
Method:X-RAY DIFFRACTION (2.01 Å)
Cite:X-Ray structure of the putative gluconolactonase in protein family PF08450. Northeast Structural Genomics Consortium target DrR130.
To be Published
6I6T
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BU of 6i6t by Molmil
SEPIAPTERIN REDUCTASE IN COMPLEX WITH COMPOUND 5
Descriptor: 1,2-ETHANEDIOL, 4-bromanyl-1-oxidanyl-naphthalene-2-carboxylic acid, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ...
Authors:Alen, J, Schade, M, Wagener, M, Blaesse, M.
Deposit date:2018-11-15
Release date:2019-07-10
Last modified:2024-05-15
Method:X-RAY DIFFRACTION (1.79 Å)
Cite:Fragment-Based Discovery of Novel Potent Sepiapterin Reductase Inhibitors.
J.Med.Chem., 62, 2019
2HZ8
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BU of 2hz8 by Molmil
QM/MM structure refined from NMR-structure of a single chain diiron protein
Descriptor: De novo designed diiron protein, ZINC ION
Authors:Calhoun, J.R, Liu, W, Spiegel, K, Dal Peraro, M, Klein, M.L, Wand, A.J, DeGrado, W.F.
Deposit date:2006-08-08
Release date:2007-07-17
Last modified:2024-05-29
Method:SOLUTION NMR
Cite:Solution NMR structure of a designed metalloprotein and complementary molecular dynamics refinement.
Structure, 16, 2008
6I79
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BU of 6i79 by Molmil
SEPIAPTERIN REDUCTASE IN COMPLEX WITH COMPOUND 4
Descriptor: 6-[(4-~{tert}-butyl-1,3-thiazol-2-yl)methyl]-4,6-diazaspiro[2.4]heptane-5,7-dione, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, Sepiapterin reductase
Authors:Alen, J, Schade, M, Wagener, M, Blaesse, M.
Deposit date:2018-11-16
Release date:2019-07-10
Last modified:2024-05-15
Method:X-RAY DIFFRACTION (1.63 Å)
Cite:Fragment-Based Discovery of Novel Potent Sepiapterin Reductase Inhibitors.
J.Med.Chem., 62, 2019
7AU7
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BU of 7au7 by Molmil
Crystal structure of Nod Factor Perception ectodomain
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Serine/threonine receptor-like kinase NFP, ...
Authors:Gysel, K, Blaise, M, Andersen, K.R.
Deposit date:2020-11-02
Release date:2021-11-10
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.547 Å)
Cite:Kinetic proofreading of lipochitooligosaccharides determines signal activation of symbiotic plant receptors.
Proc.Natl.Acad.Sci.USA, 118, 2021
7B12
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BU of 7b12 by Molmil
HUMAN IMMUNOPROTEASOME 20S PARTICLE IN COMPLEX WITH [2-(3-ethylphenyl)-1-[(2S)-3-phenyl-2-[(pyrazin-2-yl)formamido]propanamido]ethyl]boronic acid
Descriptor: ((R)-2-(3-ethylphenyl)-1-((S)-3-phenyl-2-(pyrazine-2-carboxamido)propanamido)ethyl)boronic acid, Proteasome subunit alpha type-1, Proteasome subunit alpha type-2, ...
Authors:Musil, D, Klein, M, Crosignani, S.
Deposit date:2020-11-23
Release date:2021-12-01
Last modified:2023-06-14
Method:X-RAY DIFFRACTION (2.43 Å)
Cite:Structure-Based Optimization and Discovery of M3258, a Specific Inhibitor of the Immunoproteasome Subunit LMP7 ( beta 5i).
J.Med.Chem., 64, 2021
7B6W
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BU of 7b6w by Molmil
Crystal structure of the human alpha1B adrenergic receptor in complex with inverse agonist (+)-cyclazosin
Descriptor: Alpha-1B adrenergic receptor,alpha1B adrenergic receptor,Alpha-1B adrenergic receptor,alpha1B adrenergic receptor,Alpha-1B adrenergic receptor,alpha1B adrenergic receptor,Alpha-1B adrenergic receptor,alpha1B adrenergic receptor, [(4~{a}~{R},8~{a}~{S})-4-(4-azanyl-6,7-dimethoxy-quinazolin-2-yl)-2,3,4~{a},5,6,7,8,8~{a}-octahydroquinoxalin-1-yl]-(furan-2-yl)methanone
Authors:Deluigi, M, Morstein, L, Hilge, M, Schuster, M, Merklinger, L, Klipp, A, Scott, D.J, Plueckthun, A.
Deposit date:2020-12-08
Release date:2022-01-12
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (2.873 Å)
Cite:Crystal structure of the alpha 1B -adrenergic receptor reveals molecular determinants of selective ligand recognition.
Nat Commun, 13, 2022
2J4Z
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BU of 2j4z by Molmil
Structure of Aurora-2 in complex with PHA-680626
Descriptor: 4-(4-METHYLPIPERAZIN-1-YL)-N-[5-(2-THIENYLACETYL)-1,5-DIHYDROPYRROLO[3,4-C]PYRAZOL-3-YL]BENZAMIDE, ARSENIC, SERINE THREONINE-PROTEIN KINASE 6
Authors:Cameron, A.D, Izzo, G, Storici, P, Rusconi, L, Fancelli, D, Varasi, M, Berta, D, Bindi, S, Forte, B, Severino, D, Tonani, R, Vianello, P.
Deposit date:2006-09-08
Release date:2006-11-06
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazoles: identification of a potent Aurora kinase inhibitor with a favorable antitumor kinase inhibition profile.
J. Med. Chem., 49, 2006
2W05
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BU of 2w05 by Molmil
Structure of CDK2 in complex with an imidazolyl pyrimidine, compound 5b
Descriptor: CELL DIVISION PROTEIN KINASE 2, N-(2-METHOXYETHYL)-4-({4-[2-METHYL-1-(1-METHYLETHYL)-1H-IMIDAZOL-5-YL]PYRIMIDIN-2-YL}AMINO)BENZENESULFONAMIDE
Authors:Anderson, M, Andrews, D.M, Barker, A.J, Brassington, C.A, Breed, J, Byth, K.F, Culshaw, J.D, Finlay, M.R, Fisher, E, Green, C.P, Heaton, D.W, Nash, I.A, Newcombe, N.J, Oakes, S.E, Pauptit, R.A, Roberts, A, Stanway, J.J, Thomas, A.P, Tucker, J.A, Weir, H.M.
Deposit date:2008-08-08
Release date:2008-10-14
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Imidazoles: Sar and Development of a Potent Class of Cyclin-Dependent Kinase Inhibitors.
Bioorg.Med.Chem.Lett., 18, 2008
3EGO
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BU of 3ego by Molmil
Crystal structure of Probable 2-dehydropantoate 2-reductase panE from Bacillus Subtilis
Descriptor: Probable 2-dehydropantoate 2-reductase
Authors:Ramagopal, U.A, Toro, R, Gilmore, M, Hu, S, Maletic, M, Gheyi, T, Burley, S.K, Almo, S.C, New York SGX Research Center for Structural Genomics (NYSGXRC)
Deposit date:2008-09-11
Release date:2008-09-30
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Crystal structure of Probable 2-dehydropantoate 2-reductase panE from Bacillus Subtilis
To be published

222926

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