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3NC9
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BU of 3nc9 by Molmil
X-ray structure of ketohexokinase complexed with an indazole compound
分子名称: Ketohexokinase, N-[3-(methylsulfanyl)-1-phenyl-1H-indazol-6-yl]piperidine-4-carboxamide, SULFATE ION
著者Abad, M.C, Gibbs, A.C, Spurlino, J.C.
登録日2010-06-04
公開日2010-12-22
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Electron density guided fragment-based lead discovery of ketohexokinase inhibitors.
J.Med.Chem., 53, 2010
7X6Z
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BU of 7x6z by Molmil
TRIM7 in complex with C-terminal peptide of NSP12
分子名称: E3 ubiquitin-protein ligase TRIM7, peptide
著者Zhang, H, Liang, X, Li, X.Z.
登録日2022-03-08
公開日2022-08-10
最終更新日2024-05-29
実験手法X-RAY DIFFRACTION (1.43 Å)
主引用文献A C-terminal glutamine recognition mechanism revealed by E3 ligase TRIM7 structures.
Nat.Chem.Biol., 18, 2022
7X70
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BU of 7x70 by Molmil
TRIM7 in complex with C-terminal peptide of NSP8
分子名称: E3 ubiquitin-protein ligase TRIM7, peptide
著者Zhang, H, Liang, X, Li, X.Z.
登録日2022-03-08
公開日2022-08-10
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (1.25 Å)
主引用文献A C-terminal glutamine recognition mechanism revealed by E3 ligase TRIM7 structures.
Nat.Chem.Biol., 18, 2022
7X6Y
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BU of 7x6y by Molmil
TRIM7 in complex with C-terminal peptide of NSP5
分子名称: E3 ubiquitin-protein ligase TRIM7, peptide
著者Zhang, H, Liang, X, Li, X.Z.
登録日2022-03-08
公開日2022-08-10
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (1.39 Å)
主引用文献A C-terminal glutamine recognition mechanism revealed by E3 ligase TRIM7 structures.
Nat.Chem.Biol., 18, 2022
5HZ5
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BU of 5hz5 by Molmil
FABP5 in complex with 6-Chloro-4-phenyl-2-piperidin-1-yl-3-(1H-tetrazol-5-yl)-quinoline
分子名称: 6-chloro-4-phenyl-2-(piperidin-1-yl)-3-(1H-tetrazol-5-yl)quinoline, DIMETHYL SULFOXIDE, Fatty acid-binding protein, ...
著者Ehler, A, Rudolph, M.G.
登録日2016-02-02
公開日2017-01-25
最終更新日2017-10-11
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献Design and synthesis of selective, dual fatty acid binding protein 4 and 5 inhibitors.
Bioorg. Med. Chem. Lett., 26, 2016
3QE7
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BU of 3qe7 by Molmil
Crystal Structure of Uracil Transporter--UraA
分子名称: URACIL, Uracil permease, nonyl beta-D-glucopyranoside
著者Lu, F.R, Li, S, Yan, N.
登録日2011-01-20
公開日2011-03-23
最終更新日2024-03-20
実験手法X-RAY DIFFRACTION (2.781 Å)
主引用文献Structure and mechanism of the uracil transporter UraA
Nature, 472, 2011
6A71
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BU of 6a71 by Molmil
Crystal Structure of Human ATP7B and TM Complex
分子名称: ATP7B protein, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ...
著者Chen, W.B.
登録日2018-06-30
公開日2019-04-03
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Tetrathiomolybdate induces dimerization of the metal-binding domain of ATPase and inhibits platination of the protein.
Nat Commun, 10, 2019
7K2U
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BU of 7k2u by Molmil
DHODH IN COMPLEX WITH LIGAND 13
分子名称: 6-fluoro-2-(2'-fluoro[1,1'-biphenyl]-4-yl)-N-methoxy-3-methylquinoline-4-carboxamide, ACETATE ION, Dihydroorotate dehydrogenase (quinone), ...
著者Shaffer, P.L.
登録日2020-09-09
公開日2020-10-21
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.73 Å)
主引用文献A carboxylic acid isostere screen of the DHODH inhibitor Brequinar.
Bioorg.Med.Chem.Lett., 30, 2020
6MEY
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BU of 6mey by Molmil
Crystal structure of KPC-2 with compound 9
分子名称: (2R)-2-phenyl-2-(phenylamino)-N-(1H-tetrazol-5-yl)acetamide, ACETATE ION, Carbapenem-hydrolyzing beta-lactamase KPC
著者Akhtar, A, Chen, Y.
登録日2018-09-07
公開日2019-04-17
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.42 Å)
主引用文献Active-Site Druggability of Carbapenemases and Broad-Spectrum Inhibitor Discovery.
Acs Infect Dis., 5, 2019
6M97
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BU of 6m97 by Molmil
Crystal structure of the high-affinity copper transporter Ctr1
分子名称: Chimera protein of High affinity copper uptake protein 1 and Soluble cytochrome b562, HEXATANTALUM DODECABROMIDE, ZINC ION
著者Ren, F, Yuan, P.
登録日2018-08-22
公開日2019-04-03
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (3.03 Å)
主引用文献X-ray structures of the high-affinity copper transporter Ctr1.
Nat Commun, 10, 2019
6M7I
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BU of 6m7i by Molmil
Crystal structure of KPC-2 with compound 3
分子名称: 1-(2,4-dichlorophenyl)-4-(1H-tetrazol-5-yl)-1H-pyrazol-5-amine, Carbapenem-hydrolyzing beta-lactamase KPC, GLYCEROL
著者Akhtar, A, Chen, Y.
登録日2018-08-20
公開日2019-04-17
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.701 Å)
主引用文献Active-Site Druggability of Carbapenemases and Broad-Spectrum Inhibitor Discovery.
Acs Infect Dis., 5, 2019
5XWP
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BU of 5xwp by Molmil
Crystal structure of LbuCas13a-crRNA-target RNA ternary complex
分子名称: RNA (30-MER), RNA (59-MER), Uncharacterized protein
著者Liu, L, Li, X, Li, Z, Wang, Y.
登録日2017-06-30
公開日2017-09-13
最終更新日2017-10-18
実験手法X-RAY DIFFRACTION (3.086 Å)
主引用文献The Molecular Architecture for RNA-Guided RNA Cleavage by Cas13a.
Cell, 170, 2017
6M98
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BU of 6m98 by Molmil
Crystal structure of the high-affinity copper transporter Ctr1 in complex with Cu(I)
分子名称: COPPER (I) ION, Chimera protein of High affinity copper uptake protein 1 and Soluble cytochrome b562, ZINC ION
著者Ren, F, Yuan, P.
登録日2018-08-22
公開日2019-04-03
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (3.21 Å)
主引用文献X-ray structures of the high-affinity copper transporter Ctr1.
Nat Commun, 10, 2019
6B1E
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BU of 6b1e by Molmil
The structure of DPP4 in complex with Vildagliptin
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-{[(1r,3s,5R,7S)-3-hydroxytricyclo[3.3.1.1~3,7~]decan-1-yl]amino}-1-{(2S)-2-[(E)-iminomethyl]pyrrolidin-1-yl}ethan-1-o ne, ...
著者Scapin, G.
登録日2017-09-18
公開日2017-09-27
最終更新日2020-07-29
実験手法X-RAY DIFFRACTION (1.77 Å)
主引用文献A comparative study of the binding properties, dipeptidyl peptidase-4 (DPP-4) inhibitory activity and glucose-lowering efficacy of the DPP-4 inhibitors alogliptin, linagliptin, saxagliptin, sitagliptin and vildagliptin in mice.
Endocrinol Diabetes Metab, 1, 2018
6MIA
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BU of 6mia by Molmil
Crystal structure of CTX-M-14 with compound 6
分子名称: 3-(1H-tetrazol-5-ylmethyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one, Beta-lactamase
著者Akhtar, A, Chen, Y.
登録日2018-09-19
公開日2019-04-17
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.399 Å)
主引用文献Active-Site Druggability of Carbapenemases and Broad-Spectrum Inhibitor Discovery.
Acs Infect Dis., 5, 2019
6B1O
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BU of 6b1o by Molmil
The structure of DPP4 in complex with Vildagliptin Analog
分子名称: (2S)-2-amino-1-[(1S,3S,5S)-3-(aminomethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-[(1r,3R,5S,7S)-3,5-dihydroxytricyclo[3.3.1.1~3,7~]decan-1-yl]ethan-1-one, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ...
著者Scapin, G.
登録日2017-09-18
公開日2017-09-27
最終更新日2020-07-29
実験手法X-RAY DIFFRACTION (1.91 Å)
主引用文献A comparative study of the binding properties, dipeptidyl peptidase-4 (DPP-4) inhibitory activity and glucose-lowering efficacy of the DPP-4 inhibitors alogliptin, linagliptin, saxagliptin, sitagliptin and vildagliptin in mice.
Endocrinol Diabetes Metab, 1, 2018
6BEK
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BU of 6bek by Molmil
Structure of sIHF bound to an 8bp palindromic DNA
分子名称: DNA (5'-D(*CP*AP*TP*GP*CP*AP*TP*G)-3'), POTASSIUM ION, SCO1480
著者Guarne, A, Nanji, T.N, Shen, Y.
登録日2017-10-25
公開日2018-10-31
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Streptomyces IHF uses multiple interfaces to bind DNA.
Biochim Biophys Acta Gen Subj, 1863, 2019
8GQU
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BU of 8gqu by Molmil
AK-42 inhibitor binding human ClC-2 TMD
分子名称: 2-[[2,6-bis(chloranyl)-3-phenylmethoxy-phenyl]amino]pyridine-3-carboxylic acid, Chloride channel protein 2
著者Wang, L.
登録日2022-08-30
公開日2023-07-05
最終更新日2024-05-08
実験手法ELECTRON MICROSCOPY (3.5 Å)
主引用文献Cryo-EM structures of ClC-2 chloride channel reveal the blocking mechanism of its specific inhibitor AK-42.
Nat Commun, 14, 2023
6MNP
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BU of 6mnp by Molmil
Crystal structure of KPC-2 with compound 6
分子名称: 3-(1H-tetrazol-5-ylmethyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one, Carbapenem-hydrolyzing beta-lactamase KPC, GLYCEROL
著者Akhtar, A, Chen, Y.
登録日2018-10-02
公開日2019-04-17
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.202 Å)
主引用文献Active-Site Druggability of Carbapenemases and Broad-Spectrum Inhibitor Discovery.
Acs Infect Dis., 5, 2019
6MLL
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BU of 6mll by Molmil
Crystal structure of KPC-2 with compound 7
分子名称: 1,5-diphenyl-N-(1H-tetrazol-5-yl)-1H-pyrazole-3-carboxamide, Carbapenem-hydrolyzing beta-lactamase KPC, GLYCEROL
著者Akhtar, A, Chen, Y.
登録日2018-09-27
公開日2019-04-17
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.86 Å)
主引用文献Active-Site Druggability of Carbapenemases and Broad-Spectrum Inhibitor Discovery.
Acs Infect Dis., 5, 2019
8KIH
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BU of 8kih by Molmil
PhmA, a type I diterpene synthase without NST/DTE motif
分子名称: (2Z,6E,10E)-2-fluoro-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl trihydrogen diphosphate, MAGNESIUM ION, diterpene synthase, ...
著者Zhang, B, Ge, H.M, Zhu, A, Zhang, Y.
登録日2023-08-23
公開日2023-10-04
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Biosynthesis of Platelet Activating Factor Antagonist Phomactins Revealing a New Class of Type I Diterpene Synthase
To Be Published
8KI5
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BU of 8ki5 by Molmil
PhmA, a type I diterpene synthase without NST/DTE motif
分子名称: (2Z,6Z)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol, PhmA
著者Zhang, B, Ge, H.M, Zhu, A, Zhang, Y.
登録日2023-08-22
公開日2023-10-04
実験手法X-RAY DIFFRACTION (2.01 Å)
主引用文献Biosynthesis of Platelet Activating Factor Antagonist Phomactins Revealing a New Class of Type I Diterpene Synthase
To Be Published
7LC3
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BU of 7lc3 by Molmil
CryoEM Structure of KdpFABC in E1-ATP state
分子名称: (2R)-3-(((2-aminoethoxy)(hydroxy)phosphoryl)oxy)-2-(palmitoyloxy)propyl (E)-octadec-9-enoate, MAGNESIUM ION, PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER, ...
著者Sweet, M.E, Larsen, C, Pedersen, B.P, Stokes, D.L.
登録日2021-01-09
公開日2021-01-27
最終更新日2024-05-29
実験手法ELECTRON MICROSCOPY (3.23 Å)
主引用文献Structural basis for potassium transport in prokaryotes by KdpFABC.
Proc.Natl.Acad.Sci.USA, 118, 2021
7LC6
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BU of 7lc6 by Molmil
Cryo-EM Structure of KdpFABC in E2-P state with BeF3
分子名称: (2R)-3-(((2-aminoethoxy)(hydroxy)phosphoryl)oxy)-2-(palmitoyloxy)propyl (E)-octadec-9-enoate, MAGNESIUM ION, POTASSIUM ION, ...
著者Sweet, M.E, Larsen, C, Pedersen, B.P, Stokes, D.L.
登録日2021-01-09
公開日2021-01-27
最終更新日2024-05-29
実験手法ELECTRON MICROSCOPY (3.7 Å)
主引用文献Structural basis for potassium transport in prokaryotes by KdpFABC.
Proc.Natl.Acad.Sci.USA, 118, 2021
4NBN
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BU of 4nbn by Molmil
Tailoring Small Molecules for an Allosteric Site on Procaspase-6
分子名称: 2,2'-[pyrimidine-4,6-diylbis(iminomethanediyl)]diphenol, Caspase-6, PHOSPHATE ION
著者Murray, J.M, Steffek, M.
登録日2013-10-23
公開日2013-12-18
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献Tailoring small molecules for an allosteric site on procaspase-6.
Chemmedchem, 9, 2014

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