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PDB: 436 件

6YYU
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Aspartyl/Asparaginyl beta-hydroxylase (AspH) oxygenase and TPR domains in complex with manganese and 2-oxoglutarate
分子名称: 2-OXOGLUTARIC ACID, Aspartyl/asparaginyl beta-hydroxylase, MANGANESE (II) ION
著者Nakashima, Y, Brewitz, L, Schofield, C.J.
登録日2020-05-06
公開日2021-03-17
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (2.11 Å)
主引用文献Synthesis of 2-oxoglutarate derivatives and their evaluation as cosubstrates and inhibitors of human aspartate/asparagine-beta-hydroxylase.
Chem Sci, 12, 2020
6ZBO
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HIF Prolyl Hydroxylase 2 (PHD2/EGLN1) in Complex with 1-(6-morpholinopyrimidin-4-yl)-4-(1H-1,2,3-triazol-1-yl)-1H-pyrazol-5-ol (Molidustat)
分子名称: 2-(6-morpholin-4-ylpyrimidin-4-yl)-4-(1,2,3-triazol-1-yl)pyrazol-3-ol, CHLORIDE ION, Egl nine homolog 1, ...
著者Figg Jr, W.D, McDonough, M.A, Nakashima, Y, Holt-Martyn, J.P, Schofield, C.J.
登録日2020-06-08
公開日2021-04-07
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.79 Å)
主引用文献Structural Basis of Prolyl Hydroxylase Domain Inhibition by Molidustat.
Chemmedchem, 16, 2021
6ZBN
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HIF Prolyl Hydroxylase 2 (PHD2/EGLN1) in complex with tert-butyl 6-(5-hydroxy-4-(1H-1,2,3-triazol-1-yl)-1H-pyrazol-1-yl)nicotinate (IOX4)
分子名称: Egl nine homolog 1, GLYCEROL, MANGANESE (II) ION, ...
著者Figg Jr, W.D, McDonough, M.A, Nakashima, Y, Schofield, C.J.
登録日2020-06-08
公開日2021-04-07
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.01 Å)
主引用文献Structural Basis of Prolyl Hydroxylase Domain Inhibition by Molidustat.
Chemmedchem, 16, 2021
6ZAG
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Room temperature XFEL Isopenicillin N synthase structure in complex with Fe and ACV after exposure to dioxygen for 500ms.
分子名称: FE (II) ION, Isopenicillin N synthase, L-D-(A-AMINOADIPOYL)-L-CYSTEINYL-D-VALINE, ...
著者Rabe, P, Kamps, J.J.A.G, Sutherlin, K, Pharm, C, McDonough, M.A, Leissing, T.M, Aller, P, Butryn, A, Linyard, J, Lang, P, Brem, J, Fuller, F.D, Batyuk, A, Hunter, M.S, Pettinati, I, Clifton, I.J, Alonso-Mori, R, Gul, S, Young, I, Kim, I, Bhowmick, A, ORiordan, L, Brewster, A.S, Claridge, T.D.W, Sauter, N.K, Yachandra, V, Yano, J, Kern, J.F, Orville, A.M, Schofield, C.J.
登録日2020-06-05
公開日2021-06-09
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.4001 Å)
主引用文献X-ray free-electron laser studies reveal correlated motion during isopenicillin N synthase catalysis.
Sci Adv, 7, 2021
6ZAN
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Isopenicillin N synthase in complex with Fe, the oxygen surrogate NO and ACV.
分子名称: FE (III) ION, Isopenicillin N synthase, L-D-(A-AMINOADIPOYL)-L-CYSTEINYL-D-VALINE, ...
著者Rabe, P, Kamps, J.J.A.G, Sutherlin, K, Pharm, C, McDonough, M.A, Leissing, T.M, Aller, P, Butryn, A, Linyard, J, Lang, P, Brem, J, Fuller, F.D, Batyuk, A, Hunter, M.S, Pettinati, I, Clifton, I.J, Alonso-Mori, R, Gul, S, Young, I, Kim, I, Bhowmick, A, ORiordan, L, Brewster, A.S, Claridge, T.D.W, Sauter, N.K, Yachandra, V, Yano, J, Kern, J.F, Orville, A.M, Schofield, C.J.
登録日2020-06-05
公開日2021-06-09
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.35 Å)
主引用文献X-ray free-electron laser studies reveal correlated motion during isopenicillin N synthase catalysis.
Sci Adv, 7, 2021
6ZAE
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Room temperature XFEL Isopenicillin N synthase structure in complex with Fe and ACV under anaerobic conditions.
分子名称: FE (II) ION, Isopenicillin N synthase, L-D-(A-AMINOADIPOYL)-L-CYSTEINYL-D-VALINE, ...
著者Rabe, P, Kamps, J.J.A.G, Sutherlin, K, Pharm, C, McDonough, M.A, Leissing, T.M, Aller, P, Butryn, A, Linyard, J, Lang, P, Brem, J, Fuller, F.D, Batyuk, A, Hunter, M.S, Pettinati, I, Clifton, I.J, Alonso-Mori, R, Gul, S, Young, I, Kim, I, Bhowmick, A, ORiordan, L, Brewster, A.S, Claridge, T.D.W, Sauter, N.K, Yachandra, V, Yano, J, Kern, J.F, Orville, A.M, Schofield, C.J.
登録日2020-06-05
公開日2021-06-09
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献X-ray free-electron laser studies reveal correlated motion during isopenicillin N synthase catalysis.
Sci Adv, 7, 2021
6ZAI
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Room temperature XFEL Isopenicillin N synthase structure in complex with Fe, O2 and ACV after exposure to dioxygen for 1600ms.
分子名称: FE (II) ION, Isopenicillin N synthase, L-D-(A-AMINOADIPOYL)-L-CYSTEINYL-D-VALINE, ...
著者Rabe, P, Kamps, J.J.A.G, Sutherlin, K, Pharm, C, McDonough, M.A, Leissing, T.M, Aller, P, Butryn, A, Linyard, J, Lang, P, Brem, J, Fuller, F.D, Batyuk, A, Hunter, M.S, Pettinati, I, Clifton, I.J, Alonso-Mori, R, Gul, S, Young, I, Kim, I, Bhowmick, A, ORiordan, L, Brewster, A.S, Claridge, T.D.W, Sauter, N.K, Yachandra, V, Yano, J, Kern, J.F, Orville, A.M, Schofield, C.J.
登録日2020-06-05
公開日2021-06-09
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.5501 Å)
主引用文献X-ray free-electron laser studies reveal correlated motion during isopenicillin N synthase catalysis.
Sci Adv, 7, 2021
6ZAH
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Room temperature XFEL Isopenicillin N synthase structure in complex with Fe and ACV after exposure to dioxygen for 800ms.
分子名称: FE (II) ION, Isopenicillin N synthase, L-D-(A-AMINOADIPOYL)-L-CYSTEINYL-D-VALINE, ...
著者Rabe, P, Kamps, J.J.A.G, Sutherlin, K, Pharm, C, McDonough, M.A, Leissing, T.M, Aller, P, Butryn, A, Linyard, J, Lang, P, Brem, J, Fuller, F.D, Batyuk, A, Hunter, M.S, Pettinati, I, Clifton, I.J, Alonso-Mori, R, Gul, S, Young, I, Kim, I, Bhowmick, A, ORiordan, L, Brewster, A.S, Claridge, T.D.W, Sauter, N.K, Yachandra, V, Yano, J, Kern, J.F, Orville, A.M, Schofield, C.J.
登録日2020-06-05
公開日2021-06-09
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.43 Å)
主引用文献X-ray free-electron laser studies reveal correlated motion during isopenicillin N synthase catalysis.
Sci Adv, 7, 2021
6ZAQ
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Room temperature XFEL Isopenicillin N synthase structure in complex with Fe and IPN after dioxygen exposure
分子名称: FE (II) ION, ISOPENICILLIN N, Isopenicillin N synthase, ...
著者Rabe, P, Kamps, J.J.A.G, Sutherlin, K, Pharm, C, McDonough, M.A, Leissing, T.M, Aller, P, Butryn, A, Linyard, J, Lang, P, Brem, J, Fuller, F.D, Batyuk, A, Hunter, M.S, Pettinati, I, Clifton, I.J, Alonso-Mori, R, Gul, S, Young, I, Kim, I, Bhowmick, A, ORiordan, L, Brewster, A.S, Claridge, T.D.W, Sauter, N.K, Yachandra, V, Yano, J, Kern, J.F, Orville, A.M, Schofield, C.J.
登録日2020-06-05
公開日2021-06-09
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献X-ray free-electron laser studies reveal correlated motion during isopenicillin N synthase catalysis.
Sci Adv, 7, 2021
6ZAO
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Isopenicillin N synthase structure in complex with Fe and IPN exposed to dioxygen.
分子名称: FE (III) ION, ISOPENICILLIN N, Isopenicillin N synthase, ...
著者Rabe, P, Kamps, J.J.A.G, Sutherlin, K, Pharm, C, McDonough, M.A, Leissing, T.M, Aller, P, Butryn, A, Linyard, J, Lang, P, Brem, J, Fuller, F.D, Batyuk, A, Hunter, M.S, Pettinati, I, Clifton, I.J, Alonso-Mori, R, Gul, S, Young, I, Kim, I, Bhowmick, A, ORiordan, L, Brewster, A.S, Claridge, T.D.W, Sauter, N.K, Yachandra, V, Yano, J, Kern, J.F, Orville, A.M, Schofield, C.J.
登録日2020-06-05
公開日2021-06-09
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.66 Å)
主引用文献X-ray free-electron laser studies reveal correlated motion during isopenicillin N synthase catalysis.
Sci Adv, 7, 2021
6ZAL
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BU of 6zal by Molmil
Room temperature XFEL Isopenicillin N synthase structure in complex with Fe and ACV after exposure to dioxygen for 500ms without glycerol.
分子名称: FE (II) ION, Isopenicillin N synthase, L-D-(A-AMINOADIPOYL)-L-CYSTEINYL-D-VALINE, ...
著者Rabe, P, Kamps, J.J.A.G, Sutherlin, K, Pharm, C, McDonough, M.A, Leissing, T.M, Aller, P, Butryn, A, Linyard, J, Lang, P, Brem, J, Fuller, F.D, Batyuk, A, Hunter, M.S, Pettinati, I, Clifton, I.J, Alonso-Mori, R, Gul, S, Young, I, Kim, I, Bhowmick, A, ORiordan, L, Brewster, A.S, Claridge, T.D.W, Sauter, N.K, Yachandra, V, Yano, J, Kern, J.F, Orville, A.M, Schofield, C.J.
登録日2020-06-05
公開日2021-06-09
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.83 Å)
主引用文献X-ray free-electron laser studies reveal correlated motion during isopenicillin N synthase catalysis.
Sci Adv, 7, 2021
6ZAP
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BU of 6zap by Molmil
Isopenicillin N synthase in complex with Fe, O2 and ACV under cryo conditions.
分子名称: FE (III) ION, Isopenicillin N synthase, L-D-(A-AMINOADIPOYL)-L-CYSTEINYL-D-VALINE, ...
著者Rabe, P, Kamps, J.J.A.G, Sutherlin, K, Pharm, C, McDonough, M.A, Leissing, T.M, Aller, P, Butryn, A, Linyard, J, Lang, P, Brem, J, Fuller, F.D, Batyuk, A, Hunter, M.S, Pettinati, I, Clifton, I.J, Alonso-Mori, R, Gul, S, Young, I, Kim, I, Bhowmick, A, ORiordan, L, Brewster, A.S, Claridge, T.D.W, Sauter, N.K, Yachandra, V, Yano, J, Kern, J.F, Orville, A.M, Schofield, C.J.
登録日2020-06-05
公開日2021-06-09
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.36 Å)
主引用文献X-ray free-electron laser studies reveal correlated motion during isopenicillin N synthase catalysis.
Sci Adv, 7, 2021
6ZAF
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BU of 6zaf by Molmil
Room temperature XFEL Isopenicillin N synthase structure in complex with Fe and ACV after exposure to dioxygen for 400ms.
分子名称: FE (II) ION, Isopenicillin N synthase, L-D-(A-AMINOADIPOYL)-L-CYSTEINYL-D-VALINE, ...
著者Rabe, P, Kamps, J.J.A.G, Sutherlin, K, Pharm, C, McDonough, M.A, Leissing, T.M, Aller, P, Butryn, A, Linyard, J, Lang, P, Brem, J, Fuller, F.D, Batyuk, A, Hunter, M.S, Pettinati, I, Clifton, I.J, Alonso-Mori, R, Gul, S, Young, I, Kim, I, Bhowmick, A, ORiordan, L, Brewster, A.S, Claridge, T.D.W, Sauter, N.K, Yachandra, V, Yano, J, Kern, J.F, Orville, A.M, Schofield, C.J.
登録日2020-06-05
公開日2021-06-09
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.4001 Å)
主引用文献X-ray free-electron laser studies reveal correlated motion during isopenicillin N synthase catalysis.
Sci Adv, 7, 2021
6ZAJ
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BU of 6zaj by Molmil
Room temperature XFEL Isopenicillin N synthase structure in complex with Fe, O2 and ACV after exposure to dioxygen for 3000ms.
分子名称: FE (II) ION, Isopenicillin N synthase, L-D-(A-AMINOADIPOYL)-L-CYSTEINYL-D-VALINE, ...
著者Rabe, P, Kamps, J.J.A.G, Sutherlin, K, Pharm, C, McDonough, M.A, Leissing, T.M, Aller, P, Butryn, A, Linyard, J, Lang, P, Brem, J, Fuller, F.D, Batyuk, A, Hunter, M.S, Pettinati, I, Clifton, I.J, Alonso-Mori, R, Gul, S, Young, I, Kim, I, Bhowmick, A, ORiordan, L, Brewster, A.S, Claridge, T.D.W, Sauter, N.K, Yachandra, V, Yano, J, Kern, J.F, Orville, A.M, Schofield, C.J.
登録日2020-06-05
公開日2021-06-09
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.5301 Å)
主引用文献X-ray free-electron laser studies reveal correlated motion during isopenicillin N synthase catalysis.
Sci Adv, 7, 2021
6ZAM
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Fluorine labeled IPNS S55C in complex with Fe and ACV under anaerobic conditions.
分子名称: 1,1,1-tris(fluoranyl)propan-2-one, 1,1,1-tris(fluoranyl)propane-2,2-diol, FE (III) ION, ...
著者Rabe, P, Kamps, J.J.A.G, Sutherlin, K, Pharm, C, McDonough, M.A, Leissing, T.M, Aller, P, Butryn, A, Linyard, J, Lang, P, Brem, J, Fuller, F.D, Batyuk, A, Hunter, M.S, Pettinati, I, Clifton, I.J, Alonso-Mori, R, Gul, S, Young, I, Kim, I, Bhowmick, A, ORiordan, L, Brewster, A.S, Claridge, T.D.W, Sauter, N.K, Yachandra, V, Yano, J, Kern, J.F, Orville, A.M, Schofield, C.J.
登録日2020-06-05
公開日2021-06-09
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献X-ray free-electron laser studies reveal correlated motion during isopenicillin N synthase catalysis.
Sci Adv, 7, 2021
6ZAK
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BU of 6zak by Molmil
Room temperature XFEL Isopenicillin N synthase structure in complex with the Fe(IV)=O mimic VO and ACV.
分子名称: Isopenicillin N synthase, L-D-(A-AMINOADIPOYL)-L-CYSTEINYL-D-VALINE, SULFATE ION, ...
著者Rabe, P, Kamps, J.J.A.G, Sutherlin, K, Pharm, C, McDonough, M.A, Leissing, T.M, Aller, P, Butryn, A, Linyard, J, Lang, P, Brem, J, Fuller, F.D, Batyuk, A, Hunter, M.S, Pettinati, I, Clifton, I.J, Alonso-Mori, R, Gul, S, Young, I, Kim, I, Bhowmick, A, ORiordan, L, Brewster, A.S, Claridge, T.D.W, Sauter, N.K, Yachandra, V, Yano, J, Kern, J.F, Orville, A.M, Schofield, C.J.
登録日2020-06-05
公開日2022-01-12
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.54 Å)
主引用文献Room temperature XFEL Isopenicillin N synthase structure in complex with the Fe(IV)=O mimic VO and ACV.
To Be Published
7A5Z
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BU of 7a5z by Molmil
Structure of VIM-2 metallo-beta-lactamase with hydrolysed Faropenem imine product
分子名称: (5~{Z})-2-[1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-5-(4-oxidanylbutylidene)-2~{H}-1,3-thiazole-4-carboxylic acid, Beta-lactamase VIM-2, CHLORIDE ION, ...
著者Lucic, A, Schofield, C.J.
登録日2020-08-24
公開日2021-02-24
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.29 Å)
主引用文献Faropenem reacts with serine and metallo-beta-lactamases to give multiple products.
Eur.J.Med.Chem., 215, 2021
6ZW8
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BU of 6zw8 by Molmil
Isopenicillin N synthase in complex with Cd and ACV.
分子名称: CADMIUM ION, GLYCEROL, Isopenicillin N synthase, ...
著者Rabe, P, Kamps, J.J.A.G, Sutherlin, K, Pharm, C, McDonough, M.A, Leissing, T.M, Aller, P, Butryn, A, Linyard, J, Lang, P, Brem, J, Fuller, F.D, Batyuk, A, Hunter, M.S, Pettinati, I, Clifton, I.J, Alonso-Mori, R, Gul, S, Young, I, Kim, I, Bhowmick, A, ORiordan, L, Brewster, A.S, Claridge, T.D.W, Sauter, N.K, Yachandra, V, Yano, J, Kern, J.F, Orville, A.M, Schofield, C.J.
登録日2020-07-27
公開日2021-06-09
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.22 Å)
主引用文献X-ray free-electron laser studies reveal correlated motion during isopenicillin N synthase catalysis.
Sci Adv, 7, 2021
7A1L
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FACTOR INHIBITING HIF-1 ALPHA IN COMPLEX WITH ZN(II) AND 3-methyl-2-oxoglutarate
分子名称: (3~{S})-3-methyl-2-oxidanylidene-pentanedioic acid, Hypoxia-inducible factor 1-alpha inhibitor, SULFATE ION, ...
著者Nakashima, Y, Brewitz, L, Schofield, C.J.
登録日2020-08-13
公開日2021-08-25
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.29 Å)
主引用文献2-Oxoglutarate derivatives can selectively enhance or inhibit the activity of human oxygenases.
Nat Commun, 12, 2021
7A1K
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FACTOR INHIBITING HIF-1 ALPHA IN COMPLEX WITH ZN(II) AND 3-((9,9-dimethyl-9H-fluoren-2-yl)methyl)-2-oxoglutarate
分子名称: 3-((9,9-dimethyl-9H-fluoren-2-yl)methyl)-2-oxoglutarate, Hypoxia-inducible factor 1-alpha inhibitor, SULFATE ION, ...
著者Nakashima, Y, Brewitz, L, Schofield, C.J.
登録日2020-08-13
公開日2021-08-25
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.99 Å)
主引用文献2-Oxoglutarate derivatives can selectively enhance or inhibit the activity of human oxygenases.
Nat Commun, 12, 2021
7A1M
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FACTOR INHIBITING HIF-1 ALPHA IN COMPLEX WITH ZN(II) AND 3-propyl-2-oxoglutarate
分子名称: 3-propyl-2-oxoglutarate, Hypoxia-inducible factor 1-alpha inhibitor, SULFATE ION, ...
著者Nakashima, Y, Brewitz, L, Schofield, C.J.
登録日2020-08-13
公開日2021-08-25
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.18 Å)
主引用文献2-Oxoglutarate derivatives can selectively enhance or inhibit the activity of human oxygenases.
Nat Commun, 12, 2021
7A1Q
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FACTOR INHIBITING HIF-1 ALPHA IN COMPLEX WITH ZN(II), 3-(carboxycarbonyl)cyclopentane-1-carboxylic acid, AND CONSENSUS ANKYRIN REPEAT DOMAIN (20-MER)
分子名称: 3-(carboxycarbonyl)cyclopentane-1-carboxylic acid, CONSENSUS ANKYRIN REPEAT DOMAIN, Hypoxia-inducible factor 1-alpha inhibitor, ...
著者Nakashima, Y, Brewitz, L, Schofield, C.J.
登録日2020-08-13
公開日2021-08-25
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献2-Oxoglutarate derivatives can selectively enhance or inhibit the activity of human oxygenases.
Nat Commun, 12, 2021
7A1J
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FACTOR INHIBITING HIF-1 ALPHA IN COMPLEX WITH ZN(II) AND 3-(3-phenylpropyl)-2-oxoglutarate
分子名称: 3-(3-phenylpropyl)-2-oxoglutarate, Hypoxia-inducible factor 1-alpha inhibitor, SULFATE ION, ...
著者Nakashima, Y, Brewitz, L, Schofield, C.J.
登録日2020-08-13
公開日2021-08-25
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献2-Oxoglutarate derivatives can selectively enhance or inhibit the activity of human oxygenases.
Nat Commun, 12, 2021
7A1N
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FACTOR INHIBITING HIF-1 ALPHA IN COMPLEX WITH ZN(II), 3-methyl-2-oxoglutarate, AND CONSENSUS ANKYRIN REPEAT DOMAIN (20-MER)
分子名称: (3~{S})-3-methyl-2-oxidanylidene-pentanedioic acid, CONSENSUS ANKYRIN REPEAT DOMAIN, Hypoxia-inducible factor 1-alpha inhibitor, ...
著者Nakashima, Y, Brewitz, L, Schofield, C.J.
登録日2020-08-13
公開日2021-08-25
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.01 Å)
主引用文献2-Oxoglutarate derivatives can selectively enhance or inhibit the activity of human oxygenases.
Nat Commun, 12, 2021
7A1O
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FACTOR INHIBITING HIF-1 ALPHA IN COMPLEX WITH ZN(II), 4-ethyl-2-oxoglutarate, AND CONSENSUS ANKYRIN REPEAT DOMAIN (20-MER)
分子名称: 4-ethyl-2-oxoglutarate, CONSENSUS ANKYRIN REPEAT DOMAIN, Hypoxia-inducible factor 1-alpha inhibitor, ...
著者Nakashima, Y, Brewitz, L, Schofield, C.J.
登録日2020-08-13
公開日2021-08-25
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.21 Å)
主引用文献2-Oxoglutarate derivatives can selectively enhance or inhibit the activity of human oxygenases.
Nat Commun, 12, 2021

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