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2Z85
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BU of 2z85 by Molmil
Ligand Migration and Binding in The Dimeric Hemoglobin of Scapharca Inaequivalvis: M37F Unliganded
分子名称: Globin-1, PROTOPORPHYRIN IX CONTAINING FE
著者Knapp, J.E, Royer Jr, W.E, Nienhaus, K, Palladino, P, Nienhaus, G.U.
登録日2007-09-02
公開日2007-11-27
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Ligand Migration and Binding in the Dimeric Hemoglobin of Scapharca inaequivalvis
Biochemistry, 46, 2007
3BHE
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BU of 3bhe by Molmil
HIV-1 protease in complex with a three armed pyrrolidine derivative
分子名称: N-({(3R,4R)-4-[(benzyloxy)methyl]pyrrolidin-3-yl}methyl)-N-(2-methylpropyl)benzenesulfonamide, Protease
著者Boettcher, J, Blum, A, Heine, A, Diederich, W.E, Klebe, G.
登録日2007-11-28
公開日2008-12-09
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献HIV-1 protease in complex with a three armed pyrrolidine derivative
To be Published
3BGB
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BU of 3bgb by Molmil
HIV-1 protease in complex with a isobutyl decorated oligoamine
分子名称: CHLORIDE ION, N,N'-(iminodiethane-2,1-diyl)bis[4-amino-N-(2-methylpropyl)benzenesulfonamide], Protease
著者Boettcher, J, Blum, A, Sammet, B, Heine, A, Diederich, W.E, Klebe, G.
登録日2007-11-26
公開日2008-09-02
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Achiral oligoamines as versatile tool for the development of aspartic protease inhibitors
Bioorg.Med.Chem., 16, 2008
3BC4
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BU of 3bc4 by Molmil
I84V HIV-1 protease in complex with a pyrrolidine diester
分子名称: 2-aminoethyl naphthalen-1-ylacetate, DIMETHYL SULFOXIDE, protease
著者Boettcher, J, Blum, A, Heine, A, Diederich, W.E, Klebe, G.
登録日2007-11-12
公開日2008-09-02
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (1.82 Å)
主引用文献Targeting the open-flap conformation of HIV-1 protease with pyrrolidine-based inhibitors
Chemmedchem, 3, 2008
3BGC
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BU of 3bgc by Molmil
HIV-1 protease in complex with a benzyl decorated oligoamine
分子名称: CHLORIDE ION, N,N'-(iminodiethane-2,1-diyl)bis(4-amino-N-benzylbenzenesulfonamide), Protease
著者Boettcher, J, Blum, A, Sammet, B, Heine, A, Diederich, W.E, Klebe, G.
登録日2007-11-26
公開日2008-09-02
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Achiral oligoamines as versatile tool for the development of aspartic protease inhibitors
Bioorg.Med.Chem., 16, 2008
2AUQ
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BU of 2auq by Molmil
HbI (F97V) CO bound
分子名称: CARBON MONOXIDE, Globin I, PROTOPORPHYRIN IX CONTAINING FE
著者Knapp, J.E, Bonham, M.A, Gibson, Q.H, Nichols, J.C, Royer Jr, W.E.
登録日2005-08-28
公開日2006-03-28
最終更新日2023-08-23
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Residue F4 plays a key role in modulating oxygen affinity and cooperativity in Scapharca dimeric hemoglobin
Biochemistry, 44, 2005
3G46
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BU of 3g46 by Molmil
Ligand migration and cavities within scapharca dimeric hemoglobin: wild type with co bound to heme and chloroform bound to the XE4 cavity
分子名称: CARBON MONOXIDE, Globin-1, PROTOPORPHYRIN IX CONTAINING FE, ...
著者Knapp, J.E, Pahl, R, Cohen, J, Nichols, J.C, Schulten, K, Gibson, Q.H, Srajer, V, Royer Jr, W.E.
登録日2009-02-03
公開日2009-12-01
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (0.91 Å)
主引用文献Ligand migration and cavities within Scapharca Dimeric HbI: studies by time-resolved crystallo-graphy, Xe binding, and computational analysis.
Structure, 17, 2009
3G4Q
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BU of 3g4q by Molmil
Ligand migration and cavities within scapharca dimeric hemoglobin: wild type with co bound to heme and chloroform bound to the XE4 cavity
分子名称: CARBON MONOXIDE, Globin-1, PROTOPORPHYRIN IX CONTAINING FE, ...
著者Knapp, J.E, Pahl, R, Cohen, J, Nichols, J.C, Schulten, K, Gibson, Q.H, Srajer, V, Royer Jr, W.E.
登録日2009-02-04
公開日2009-12-01
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Ligand migration and cavities within Scapharca Dimeric HbI: studies by time-resolved crystallo-graphy, Xe binding, and computational analysis.
Structure, 17, 2009
3G4U
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BU of 3g4u by Molmil
Ligand migration and cavities within scapharca dimeric hemoglobin: wild type with co bound to heme and dichloropropane bound to the XE4 cavity
分子名称: 1,3-dichloropropane, CARBON MONOXIDE, GLOBIN-1, ...
著者Knapp, J.E, Pahl, R, Cohen, J, Nichols, J.C, Schulten, K, Gibson, Q.H, Srajer, V, Royer Jr, W.E.
登録日2009-02-04
公開日2009-12-01
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Ligand migration and cavities within Scapharca Dimeric HbI: studies by time-resolved crystallo-graphy, Xe binding, and computational analysis.
Structure, 17, 2009
3G4Y
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BU of 3g4y by Molmil
Ligand migration and cavities within scapharca dimeric hemoglobin: wild type with co bound to heme and chloromethyl benzene bound to the XE4 cavity
分子名称: (chloromethyl)benzene, CARBON MONOXIDE, GLOBIN-1, ...
著者Knapp, J.E, Pahl, R, Cohen, J, Nichols, J.C, Schulten, K, Gibson, Q.H, Srajer, V, Royer Jr, W.E.
登録日2009-02-04
公開日2009-12-01
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Ligand migration and cavities within Scapharca Dimeric HbI: studies by time-resolved crystallo-graphy, Xe binding, and computational analysis.
Structure, 17, 2009
3G53
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BU of 3g53 by Molmil
Ligand migration and cavities within scapharca dimeric hemoglobin: wild type with co bound to heme and chloropropyl benzene bound to the XE4 cavity
分子名称: (3-chloropropyl)benzene, CARBON MONOXIDE, Globin-1, ...
著者Knapp, J.E, Pahl, R, Cohen, J, Nichols, J.C, Schulten, K, Gibson, Q.H, Srajer, V, Royer Jr, W.E.
登録日2009-02-04
公開日2009-12-01
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.64 Å)
主引用文献Ligand migration and cavities within Scapharca Dimeric HbI: studies by time-resolved crystallo-graphy, Xe binding, and computational analysis.
Structure, 17, 2009
3G4V
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BU of 3g4v by Molmil
Ligand migration and cavities within scapharca dimeric hemoglobin: wild type with co bound to heme and chloropentane bound to the XE4 cavity
分子名称: 1-chloropentane, CARBON MONOXIDE, GLOBIN-1, ...
著者Knapp, J.E, Pahl, R, Cohen, J, Nichols, J.C, Schulten, K, Gibson, Q.H, Srajer, V, Royer Jr, W.E.
登録日2009-02-04
公開日2009-12-01
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Ligand migration and cavities within Scapharca Dimeric HbI: studies by time-resolved crystallo-graphy, Xe binding, and computational analysis.
Structure, 17, 2009
3G52
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BU of 3g52 by Molmil
Ligand migration and cavities within scapharca dimeric hemoglobin: wild type with co bound to heme and chloroethyl benzene bound to the XE4 cavity
分子名称: (2-chloroethyl)benzene, CARBON MONOXIDE, GLOBIN-1, ...
著者Knapp, J.E, Pahl, R, Cohen, J, Nichols, J.C, Schulten, K, Gibson, Q.H, Srajer, V, Royer Jr, W.E.
登録日2009-02-04
公開日2009-12-01
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.65 Å)
主引用文献Ligand migration and cavities within Scapharca Dimeric HbI: studies by time-resolved crystallo-graphy, Xe binding, and computational analysis.
Structure, 17, 2009
3G4R
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BU of 3g4r by Molmil
Ligand migration and cavities within scapharca dimeric hemoglobin: wild type with co bound to HEME and dichloroethane bound to the XE4 cavity
分子名称: 1,2-DICHLOROETHANE, CARBON MONOXIDE, Globin-1, ...
著者Knapp, J.E, Pahl, R, Cohen, J, Nichols, J.C, Schulten, K, Gibson, Q.H, Srajer, V, Royer Jr, W.E.
登録日2009-02-04
公開日2009-12-01
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Ligand migration and cavities within Scapharca Dimeric HbI: studies by time-resolved crystallo-graphy, Xe binding, and computational analysis.
Structure, 17, 2009
2AUR
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BU of 2aur by Molmil
F97V (no ligand bound)
分子名称: Globin I, PROTOPORPHYRIN IX CONTAINING FE
著者Knapp, J.E, Bonham, M.A, Gibson, Q.H, Nichols, J.C, Royer Jr, W.E.
登録日2005-08-28
公開日2006-03-28
最終更新日2023-08-23
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Residue F4 plays a key role in modulating oxygen affinity and cooperativity in Scapharca dimeric hemoglobin
Biochemistry, 44, 2005
4LCE
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BU of 4lce by Molmil
CtBP1 in complex with substrate MTOB
分子名称: 4-(METHYLSULFANYL)-2-OXOBUTANOIC ACID, C-terminal-binding protein 1, NICOTINAMIDE-ADENINE-DINUCLEOTIDE
著者Hilbert, B.J, Schiffer, C.A, Royer Jr, W.E.
登録日2013-06-21
公開日2014-03-19
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.38 Å)
主引用文献Crystal structures of human CtBP in complex with substrate MTOB reveal active site features useful for inhibitor design.
Febs Lett., 588, 2014
2AUO
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BU of 2auo by Molmil
Residue F4 plays a key role in modulating the oxygen affinity and cooperatrivity in Scapharca dimeric hemoglobin
分子名称: CARBON MONOXIDE, Globin I, PROTOPORPHYRIN IX CONTAINING FE
著者Knapp, J.E, Bonham, M.A, Gibson, Q.H, Nichols, J.C, Royer Jr, W.E.
登録日2005-08-28
公開日2006-03-28
最終更新日2023-08-23
実験手法X-RAY DIFFRACTION (1.53 Å)
主引用文献Residue F4 plays a key role in modulating oxygen affinity and cooperativity in Scapharca dimeric hemoglobin
Biochemistry, 44, 2005
2AUP
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BU of 2aup by Molmil
Residue F4 plays a key role in modulating oxygen affinity and cooperativity in Scapharca dimeric hemoglobin
分子名称: Globin I, PROTOPORPHYRIN IX CONTAINING FE
著者Knapp, J.E, Bonham, M.A, Gibson, Q.H, Nichols, J.C, Royer Jr, W.E.
登録日2005-08-28
公開日2006-03-28
最終更新日2023-08-23
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Residue F4 plays a key role in modulating oxygen affinity and cooperativity in Scapharca dimeric hemoglobin
Biochemistry, 44, 2005
5EZR
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BU of 5ezr by Molmil
Crystal Structure of PVX_084705 bound to compound
分子名称: CHLORIDE ION, N-[5-(3-{2-[(cyclopropylmethyl)amino]pyrimidin-4-yl}-7-[(dimethylamino)methyl]-6-methylimidazo[1,2-a]pyridin-2-yl)-2-fluorophenyl]methanesulfonamide, cGMP-dependent protein kinase, ...
著者El Bakkouri, M, Amani, M, Walker, J.R, Osborne, S, Large, J.M, Birchall, K, Bouloc, N, Smiljanic-Hurley, E, Wheldon, M, Harding, D.J, Merritt, A.T, Ansell, K.H, Coombs, P.J, Kettleborough, C.A, Stewart, B.L, Bowyer, P.W, Gutteridge, W.E, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Baker, D.A, Hui, R, Loppnau, P, Structural Genomics Consortium (SGC)
登録日2015-11-26
公開日2017-05-10
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Crystal Structure of PVX_084705 bound to compound
To Be Published
5FNQ
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BU of 5fnq by Molmil
Structure of the Keap1 Kelch domain in complex with a small molecule inhibitor.
分子名称: 3-(4-CHLOROPHENYL)PROPANOIC ACID, KELCH-LIKE ECH-ASSOCIATED PROTEIN 1
著者Davies, T.G, Wixted, W.E, Coyle, J.E, Griffiths-Jones, C, Hearn, K, McMenamin, R, Norton, D, Rich, S.J, Richardson, C, Saxty, G, Willems, H.M.G, Woolford, A.J, Cottom, J.E, Kou, J, Yonchuk, J.G, Feldser, H.G, Sanchez, Y, Foley, J.P, Bolognese, B.J, Logan, G, Podolin, P.L, Yan, H, Callahan, J.F, Heightman, T.D, Kerns, J.K.
登録日2015-11-16
公開日2016-04-13
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.91 Å)
主引用文献Mono-Acidic Inhibitors of the Kelch-Like Ech-Associated Protein 1 : Nuclear Factor Erythroid 2-Related Factor 2 (Keap1:Nrf2) Protein-Protein Interaction with High Cell Potency Identified by Fragment-Based Discovery.
J.Med.Chem., 59, 2016
5FZN
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BU of 5fzn by Molmil
Structure of the Keap1 Kelch domain in complex with a small molecule inhibitor.
分子名称: KELCH-LIKE ECH-ASSOCIATED PROTEIN 1, SULFATE ION, benzenesulfonamide
著者Davies, T.G, Wixted, W.E, Coyle, J.E, Griffiths-Jones, C, Hearn, K, McMenamin, R, Norton, D, Rich, S.J, Richardson, C, Saxty, G, Willems, H.M.G, Woolford, A.J, Cottom, J.E, Kou, J, Yonchuk, J.G, Feldser, H.G, Sanchez, Y, Foley, J.P, Bolognese, B.J, Logan, G, Podolin, P.L, Yan, H, Callahan, J.F, Heightman, T.D, Kerns, J.K.
登録日2016-03-15
公開日2016-04-13
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.97 Å)
主引用文献Mono-Acidic Inhibitors of the Kelch-Like Ech-Associated Protein 1 : Nuclear Factor Erythroid 2-Related Factor 2 (Keap1:Nrf2) Protein-Protein Interaction with High Cell Potency Identified by Fragment-Based Discovery.
J.Med.Chem., 59, 2016
5FNU
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BU of 5fnu by Molmil
Structure of the Keap1 Kelch domain in complex with a small molecule inhibitor.
分子名称: (3S)-3-(7-methoxy-1-methyl-1H-benzo[d][1,2,3]triazol-5-yl)-3-(4-methyl-3-(((R)-4-methyl-1,1-dioxido-3,4-dihydro-2H-benzo[b][1,4,5]oxathiazepin-2-yl)methyl)phenyl)propanoic acid, CHLORIDE ION, KELCH-LIKE ECH-ASSOCIATED PROTEIN 1
著者Davies, T.G, Wixted, W.E, Coyle, J.E, Griffiths-Jones, C, Hearn, K, McMenamin, R, Norton, D, Rich, S.J, Richardson, C, Saxty, G, Willems, H.M.G, Woolford, A.J, Cottom, J.E, Kou, J, Yonchuk, J.G, Feldser, H.G, Sanchez, Y, Foley, J.P, Bolognese, B.J, Logan, G, Podolin, P.L, Yan, H, Callahan, J.F, Heightman, T.D, Kerns, J.K.
登録日2015-11-16
公開日2016-04-13
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.78 Å)
主引用文献Mono-Acidic Inhibitors of the Kelch-Like Ech-Associated Protein 1 : Nuclear Factor Erythroid 2-Related Factor 2 (Keap1:Nrf2) Protein-Protein Interaction with High Cell Potency Identified by Fragment-Based Discovery.
J.Med.Chem., 59, 2016
5FNR
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BU of 5fnr by Molmil
Structure of the Keap1 Kelch domain in complex with a small molecule inhibitor.
分子名称: (3S)-3-(4-chlorophenyl)-3-(1-methylbenzotriazol-5-yl)propanoic acid, KELCH-LIKE ECH-ASSOCIATED PROTEIN 1
著者Davies, T.G, Wixted, W.E, Coyle, J.E, Griffiths-Jones, C, Hearn, K, McMenamin, R, Norton, D, Rich, S.J, Richardson, C, Saxty, G, Willems, H.M.G, Woolford, A.J, Cottom, J.E, Kou, J, Yonchuk, J.G, Feldser, H.G, Sanchez, Y, Foley, J.P, Bolognese, B.J, Logan, G, Podolin, P.L, Yan, H, Callahan, J.F, Heightman, T.D, Kerns, J.K.
登録日2015-11-16
公開日2016-04-13
最終更新日2024-11-20
実験手法X-RAY DIFFRACTION (1.89 Å)
主引用文献Mono-Acidic Inhibitors of the Kelch-Like Ech-Associated Protein 1 : Nuclear Factor Erythroid 2-Related Factor 2 (Keap1:Nrf2) Protein-Protein Interaction with High Cell Potency Identified by Fragment-Based Discovery.
J.Med.Chem., 59, 2016
5FNT
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BU of 5fnt by Molmil
Structure of the Keap1 Kelch domain in complex with a small molecule inhibitor.
分子名称: (3S)-3-{4-Chloro-3-[(N-methylbenzenesulfonamido) methyl]phenyl}-3-(1-methyl-1H-1,2,3-benzotriazol-5-yl)propanoic acid, CHLORIDE ION, KELCH-LIKE ECH-ASSOCIATED PROTEIN 1
著者Davies, T.G, Wixted, W.E, Coyle, J.E, Griffiths-Jones, C, Hearn, K, McMenamin, R, Norton, D, Rich, S.J, Richardson, C, Saxty, G, Willems, H.M.G, Woolford, A.J, Cottom, J.E, Kou, J, Yonchuk, J.G, Feldser, H.G, Sanchez, Y, Foley, J.P, Bolognese, B.J, Logan, G, Podolin, P.L, Yan, H, Callahan, J.F, Heightman, T.D, Kerns, J.K.
登録日2015-11-16
公開日2016-04-13
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.79 Å)
主引用文献Mono-Acidic Inhibitors of the Kelch-Like Ech-Associated Protein 1 : Nuclear Factor Erythroid 2-Related Factor 2 (Keap1:Nrf2) Protein-Protein Interaction with High Cell Potency Identified by Fragment-Based Discovery.
J.Med.Chem., 59, 2016
5FZJ
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BU of 5fzj by Molmil
Structure of the Keap1 Kelch domain in complex with a small molecule inhibitor.
分子名称: 2,6-DIMETHYL-4H-PYRANO[3,4-D][1,3]OXAZOL-4-ONE, KELCH-LIKE ECH-ASSOCIATED PROTEIN 1
著者Davies, T.G, Wixted, W.E, Coyle, J.E, Griffiths-Jones, C, Hearn, K, McMenamin, R, Norton, D, Rich, S.J, Richardson, C, Saxty, G, Willems, H.M.G, Woolford, A.J, Cottom, J.E, Kou, J, Yonchuk, J.G, Feldser, H.G, Sanchez, Y, Foley, J.P, Bolognese, B.J, Logan, G, Podolin, P.L, Yan, H, Callahan, J.F, Heightman, T.D, Kerns, J.K.
登録日2016-03-14
公開日2016-04-13
最終更新日2024-11-13
実験手法X-RAY DIFFRACTION (2.01 Å)
主引用文献Mono-Acidic Inhibitors of the Kelch-Like Ech-Associated Protein 1 : Nuclear Factor Erythroid 2-Related Factor 2 (Keap1:Nrf2) Protein-Protein Interaction with High Cell Potency Identified by Fragment-Based Discovery.
J.Med.Chem., 59, 2016

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