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5CXZ
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BU of 5cxz by Molmil
SYK catalytic domain complexed with naphthyridine inhibitor
分子名称: CHLORIDE ION, GLYCEROL, N-{7-[4-(dimethylamino)phenyl]-1,6-naphthyridin-5-yl}propane-1,3-diamine, ...
著者Thoma, G, Veenstra, S, Strang, R, Blanz, J, Vangrevelinghe, E, Berghausen, J, Lee, C.C, Zerwes, H.-G.
登録日2015-07-29
公開日2015-09-16
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Orally bioavailable Syk inhibitors with activity in a rat PK/PD model.
Bioorg.Med.Chem.Lett., 25, 2015
4Y8E
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BU of 4y8e by Molmil
PA3825-EAL Ca-Apo Structure
分子名称: CALCIUM ION, PA3825 EAL
著者Horrell, S, Bellini, D, Strange, R, Wagner, A, Walsh, M.
登録日2015-02-16
公開日2016-03-02
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.61 Å)
主引用文献Structure of PA3825 from P. aeruginosa bound to cyclic di-GMP and pGpG: new insights for a potential three-metal catalytic mechanism of EAL domains
To Be Published
4Y9O
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BU of 4y9o by Molmil
PA3825-EAL Metal-Free-Apo Structure - Manganese Co-crystallisation
分子名称: PA3825-EAL, PHOSPHATE ION
著者Bellini, D, Horrell, S, Wagner, A, Strange, R, Walsh, M.A.
登録日2015-02-17
公開日2016-09-14
最終更新日2017-08-30
実験手法X-RAY DIFFRACTION (1.81 Å)
主引用文献MucR and PA3825 EAL-phosphodiesterase domains from Pseudomonas aeruginosa suggest roles for three metals in the active site
To Be Published
4Y9N
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BU of 4y9n by Molmil
PA3825-EAL Metal-Free-Apo Structure - Magnesium Co-crystallisation
分子名称: PA3825-EAL, PHOSPHATE ION
著者Bellini, D, Horrell, S, Wagner, A, Strange, R, Walsh, M.A.
登録日2015-02-17
公開日2016-03-09
最終更新日2017-08-30
実験手法X-RAY DIFFRACTION (1.92 Å)
主引用文献Structure of PA3825 from P. aeruginosa bound to cyclic di-GMP and pGpG: new insights for a potential three-metal catalytic mechanism of EAL domains
To Be Published
1OZU
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BU of 1ozu by Molmil
Crystal Structure of Familial ALS Mutant S134N of human Cu,Zn Superoxide Dismutase (CuZnSOD) to 1.3A resolution
分子名称: SULFATE ION, Superoxide dismutase [Cu-Zn], ZINC ION
著者Elam, J.S, Taylor, A.B, Strange, R, Antonyuk, S, Doucette, P.A, Rodriguez, J.A, Hasnain, S.S, Hayward, L.J, Valentine, J.S, Yeates, T.O, Hart, P.J.
登録日2003-04-09
公開日2003-05-27
最終更新日2023-08-16
実験手法X-RAY DIFFRACTION (1.3 Å)
主引用文献Amyloid-like Filaments and Water-filled Nanotubes Formed by SOD1 Mutant Proteins Linked to Familial ALS
Nat.Struct.Biol., 10, 2003
1OZT
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BU of 1ozt by Molmil
Crystal Structure of apo-H46R Familial ALS Mutant human Cu,Zn Superoxide Dismutase (CuZnSOD) to 2.5A resolution
分子名称: Superoxide dismutase [Cu-Zn]
著者Elam, J.S, Taylor, A.B, Strange, R, Antonyuk, S, Doucette, P.A, Rodriguez, J.A, Hasnain, S.S, Hayward, L.J, Valentine, J.S, Yeates, T.O, Hart, P.J.
登録日2003-04-09
公開日2003-05-27
最終更新日2023-08-16
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Amyloid-like Filaments and Water-filled Nanotubes Formed by SOD1 Mutant Proteins Linked to Familial ALS
Nat.Struct.Biol., 10, 2003
5NGX
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BU of 5ngx by Molmil
The 1.06 A resolution structure of the L16G mutant of ferric cytochrome c prime from Alcaligenes xylosoxidans, complexed with nitrite
分子名称: Cytochrome c', GLYCEROL, HEME C, ...
著者Strange, R, Hough, M, Kekelli, D, Horrell, S, Moreno Chicano, T.
登録日2017-03-20
公開日2018-05-16
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.06 Å)
主引用文献Distinguishing Nitro vs Nitrito Coordination in Cytochrome c' Using Vibrational Spectroscopy and Density Functional Theory.
Inorg.Chem., 56, 2017
5NC0
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BU of 5nc0 by Molmil
The 0.91 A resolution structure of the L16G mutant of cytochrome c prime from Alcaligenes xylosoxidans, complexed with nitric oxide
分子名称: 1,2-ETHANEDIOL, Cytochrome c', HEME C, ...
著者Strange, R, Hough, M, Antonyuk, S, Rustage, N.
登録日2017-03-02
公開日2018-01-10
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (0.91 Å)
主引用文献Distinguishing Nitro vs Nitrito Coordination in Cytochrome c' Using Vibrational Spectroscopy and Density Functional Theory.
Inorg Chem, 56, 2017
8PFL
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BU of 8pfl by Molmil
Crystal structure of WRN helicase domain in complex with 3
分子名称: 2-[2-(3,6-dihydro-2~{H}-pyran-4-yl)-5-ethyl-7-oxidanylidene-6-[4-(3-oxidanylpyridin-2-yl)carbonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-~{N}-[2-methyl-4-(trifluoromethyl)phenyl]ethanamide, Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN, ZINC ION
著者Scheufler, C, Meyer, M, Moebitz, H.
登録日2023-06-16
公開日2024-04-24
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献A WRN inhibitor shows anti-tumor efficacy in MSI-high tumor models
To Be Published, 2024
8PFO
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BU of 8pfo by Molmil
Crystal structure of WRN helicase domain in complex with HRO761
分子名称: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN, ZINC ION, ~{N}-[2-chloranyl-4-(trifluoromethyl)phenyl]-2-[2-(3,6-dihydro-2~{H}-pyran-4-yl)-5-ethyl-6-[4-(6-methyl-5-oxidanyl-pyrimidin-4-yl)carbonylpiperazin-1-yl]-7-oxidanylidene-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanamide
著者Scheufler, C, Meyer, M, Moebitz, H.
登録日2023-06-16
公開日2024-04-24
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献A WRN inhibitor shows anti-tumor efficacy in MSI-high tumor models
To Be Published, 2024
8PFP
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BU of 8pfp by Molmil
Crystal structure of WRN helicase domain in complex with ATPgammaS
分子名称: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN, PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER, ZINC ION
著者Scheufler, C, Villard, F.
登録日2023-06-16
公開日2024-04-24
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Discovery of WRN inhibitor HRO761 with synthetic lethality in MSI cancers
Nature, 2024
6Q7A
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BU of 6q7a by Molmil
RORCVAR2 (RORGT, 264-499) IN COMPLEX WITH COMPOUND 4 AT 2.2A: Identification of N-aryl imidazoles as potent and selective RORgt inhibitors
分子名称: 1-[2,6-bis(chloranyl)phenyl]-2-(furan-2-yl)-5-methyl-4-(phenylmethyl)imidazole, Nuclear receptor ROR-gamma
著者Kallen, J.
登録日2018-12-13
公開日2019-11-27
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Structure-Based and Property-Driven Optimization ofN-Aryl Imidazoles toward Potent and Selective Oral ROR gamma t Inhibitors.
J.Med.Chem., 62, 2019
6Q6O
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BU of 6q6o by Molmil
RORCVAR2 (RORGT, 264-499) IN COMPLEX WITH COMPOUND 2 AT 2.3A: Identification of N-aryl imidazoles as potent and selective RORgt inhibitors
分子名称: CHOLIC ACID, Nuclear receptor ROR-gamma, propan-2-yl (2~{S})-2-[[2,6-bis(chloranyl)phenyl]-(furan-2-ylcarbonyl)amino]propanoate
著者Kallen, J.
登録日2018-12-11
公開日2019-11-27
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Structure-Based and Property-Driven Optimization ofN-Aryl Imidazoles toward Potent and Selective Oral ROR gamma t Inhibitors.
J.Med.Chem., 62, 2019
6Q7H
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BU of 6q7h by Molmil
RORCVAR2 (RORGT, 264-499) IN COMPLEX WITH COMPOUND 9 AT 2.3A: Identification of N-aryl imidazoles as potent and selective RORgt inhibitors
分子名称: 1-[2,4-bis(chloranyl)-3-[2-(5-chloranylfuran-2-yl)-5-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]azetidine-3-carboxylic acid, Nuclear receptor ROR-gamma
著者Kallen, J.
登録日2018-12-13
公開日2019-11-27
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Structure-Based and Property-Driven Optimization ofN-Aryl Imidazoles toward Potent and Selective Oral ROR gamma t Inhibitors.
J.Med.Chem., 62, 2019
1OVB
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BU of 1ovb by Molmil
THE MECHANISM OF IRON UPTAKE BY TRANSFERRINS: THE STRUCTURE OF AN 18KD NII-DOMAIN FRAGMENT AT 2.3 ANGSTROMS RESOLUTION
分子名称: CARBONATE ION, FE (III) ION, OVOTRANSFERRIN
著者Kuser, P, Lindley, P, Sarra, R.
登録日1992-10-05
公開日1994-01-31
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献The mechanism of iron uptake by transferrins: the structure of an 18 kDa NII-domain fragment from duck ovotransferrin at 2.3 A resolution.
Acta Crystallogr.,Sect.D, 49, 1993
4Y9M
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BU of 4y9m by Molmil
PA3825-EAL Metal-Free-Apo Structure
分子名称: PA3825-EAL, PHOSPHATE ION
著者Bellini, D, Horrell, S, Wagner, A, Strange, R, Walsh, M.A.
登録日2015-02-17
公開日2016-03-09
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Dimerisation induced formation of the active site and the identification of three metal sites in EAL-phosphodiesterases.
Sci Rep, 7, 2017
4Y9P
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BU of 4y9p by Molmil
PA3825-EAL Ca-CdG Structure
分子名称: 9,9'-[(2R,3R,3aS,5S,7aR,9R,10R,10aS,12S,14aR)-3,5,10,12-tetrahydroxy-5,12-dioxidooctahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecine-2,9-diyl]bis(2-amino-1,9-dihydro-6H-purin-6-one), CALCIUM ION, PA3825-EAL
著者Bellini, D, Horrell, S, Wagner, A, Strange, R, Walsh, M.A.
登録日2015-02-17
公開日2016-03-09
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.44 Å)
主引用文献MucR and PA3825 EAL-phosphodiesterase domains from Pseudomonas aeruginosa suggest roles for three metals in the active site
To Be Published
6Q6M
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BU of 6q6m by Molmil
RORCVAR2 (RORGT, 264-499) IN COMPLEX WITH COMPOUND 1: Identification of N-aryl imidazoles as potent and selective RORgt inhibitors
分子名称: Nuclear receptor ROR-gamma, ethyl (2~{S})-2-[(2-chloranyl-6-methyl-phenyl)-thiophen-2-ylcarbonyl-amino]propanoate
著者Kallen, J.
登録日2018-12-11
公開日2019-11-27
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.35 Å)
主引用文献Structure-Based and Property-Driven Optimization ofN-Aryl Imidazoles toward Potent and Selective Oral ROR gamma t Inhibitors.
J.Med.Chem., 62, 2019
5CY3
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BU of 5cy3 by Molmil
SYK catalytic domain complexed with a potent and orally bioavailable benzisothiazole inhibitor
分子名称: (5R)-5-[(1R)-1-{[6-(1-methyl-1H-pyrazol-4-yl)-2,1-benzothiazol-4-yl]oxy}ethyl]-1,3-oxazolidin-2-one, Tyrosine-protein kinase SYK
著者Lee, C.C.
登録日2015-07-30
公開日2015-09-23
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.76 Å)
主引用文献Orally bioavailable Syk inhibitors with activity in a rat PK/PD model.
Bioorg.Med.Chem.Lett., 25, 2015
5CXH
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BU of 5cxh by Molmil
SYK catalytic domain complexed with a potent orally bioavailable thiazole inhibitor
分子名称: (4R)-4-[(1R)-1-{[6-(3,4-dimethoxyphenyl)[1,3]thiazolo[5,4-c]pyridin-4-yl]oxy}ethyl]pyrrolidin-2-one, Tyrosine-protein kinase SYK
著者Lee, C.C.
登録日2015-07-29
公開日2015-09-23
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Orally bioavailable Syk inhibitors with activity in a rat PK/PD model.
Bioorg.Med.Chem.Lett., 25, 2015
5MF5
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BU of 5mf5 by Molmil
PA3825-EAL Mg-CdG Structure
分子名称: 9,9'-[(2R,3R,3aS,5S,7aR,9R,10R,10aS,12S,14aR)-3,5,10,12-tetrahydroxy-5,12-dioxidooctahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecine-2,9-diyl]bis(2-amino-1,9-dihydro-6H-purin-6-one), Diguanylate phosphodiesterase, MAGNESIUM ION
著者Horrell, S, Bellini, D, Strange, R, Wagner, A, Walsh, M.
登録日2016-11-17
公開日2016-12-21
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.77 Å)
主引用文献Dimerisation induced formation of the active site and the identification of three metal sites in EAL-phosphodiesterases.
Sci Rep, 7, 2017
5MFU
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BU of 5mfu by Molmil
PA3825-EAL Mn-pGpG Structure
分子名称: Diguanylate phosphodiesterase, GUANOSINE-5'-MONOPHOSPHATE, MANGANESE (II) ION, ...
著者Horrell, S, Bellini, D, Strange, R, Wagner, A, Walsh, M.
登録日2016-11-18
公開日2017-03-01
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2.15 Å)
主引用文献Dimerisation induced formation of the active site and the identification of three metal sites in EAL-phosphodiesterases.
Sci Rep, 7, 2017
5MKG
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BU of 5mkg by Molmil
PA3825-EAL Ca-CdG Structure
分子名称: 9,9'-[(2R,3R,3aS,5S,7aR,9R,10R,10aS,12S,14aR)-3,5,10,12-tetrahydroxy-5,12-dioxidooctahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecine-2,9-diyl]bis(2-amino-1,9-dihydro-6H-purin-6-one), CALCIUM ION, Diguanylate phosphodiesterase
著者Horrell, S, Bellini, D, Strange, R, Wagner, A, Walsh, M.
登録日2016-12-04
公開日2016-12-14
最終更新日2023-03-22
実験手法X-RAY DIFFRACTION (2.44 Å)
主引用文献Dimerisation induced formation of the active site and the identification of three metal sites in EAL-phosphodiesterases.
Sci Rep, 7, 2017
5N8H
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BU of 5n8h by Molmil
Serial Cu nitrite reductase structures at elevated cryogenic temperature, 240K. Dataset 3.
分子名称: COPPER (II) ION, Copper-containing nitrite reductase, SULFATE ION
著者Horrell, S, Kekilli, D, Hough, M, Strange, R.
登録日2017-02-23
公開日2017-07-26
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.65 Å)
主引用文献Active-site protein dynamics and solvent accessibility in native Achromobacter cycloclastes copper nitrite reductase.
IUCrJ, 4, 2017
5N8G
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BU of 5n8g by Molmil
Serial Cu nitrite reductase structures at elevated cryogenic temperature, 240K. Dataset 2.
分子名称: COPPER (II) ION, Copper-containing nitrite reductase, SULFATE ION
著者Horrell, S, Kekilli, D, Hough, M, Strange, R.
登録日2017-02-23
公開日2017-07-26
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.47 Å)
主引用文献Active-site protein dynamics and solvent accessibility in native Achromobacter cycloclastes copper nitrite reductase.
IUCrJ, 4, 2017

 

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