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7OUL
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BU of 7oul by Molmil
BDM88832 inhibitor bound to the transmembrane domain of AcrB-R971A
分子名称: (2S)-3-{[(R)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-hydroxypropyl hexadecanoate, 1,2-ETHANEDIOL, 1-(3-chloranyl-5-iodanyl-pyridin-2-yl)piperazine, ...
著者Tam, H.K, Foong, W.E, Pos, K.M.
登録日2021-06-12
公開日2021-12-29
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Pyridylpiperazine-based allosteric inhibitors of RND-type multidrug efflux pumps.
Nat Commun, 13, 2022
7OUK
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BU of 7ouk by Molmil
BDM88855 inhibitor bound to the transmembrane domain of AcrB
分子名称: (2S)-3-hydroxypropane-1,2-diyl didecanoate, (2S)-3-{[(R)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-hydroxypropyl hexadecanoate, 1,2-ETHANEDIOL, ...
著者Tam, H.K, Foong, W.E, Pos, K.M.
登録日2021-06-12
公開日2021-12-29
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Pyridylpiperazine-based allosteric inhibitors of RND-type multidrug efflux pumps.
Nat Commun, 13, 2022
7OUM
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BU of 7oum by Molmil
BDM88855 inhibitor bound to the transmembrane domain of AcrB-R971A
分子名称: (2S)-3-{[(R)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-hydroxypropyl hexadecanoate, 1,2-ETHANEDIOL, 3-chloranyl-2-piperazin-1-yl-quinoline, ...
著者Tam, H.K, Foong, W.E, Pos, K.M.
登録日2021-06-12
公開日2021-12-29
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.45 Å)
主引用文献Pyridylpiperazine-based allosteric inhibitors of RND-type multidrug efflux pumps.
Nat Commun, 13, 2022
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2024-01-10
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
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
5FNU
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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
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2024-01-10
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
5FNS
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BU of 5fns by Molmil
Structure of the Keap1 Kelch domain in complex with a small molecule inhibitor.
分子名称: (3s)-{4-Chloro-3-[(N-methylmethanesulfonamido) 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
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
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
7QB2
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BU of 7qb2 by Molmil
Pim1 in complex with (E)-4-((6-amino-1-methyl-2-oxoindolin-3-ylidene)methyl)benzoic acid and Pimtide
分子名称: 4-[(E)-(6-azanyl-1-methyl-2-oxidanylidene-indol-3-ylidene)methyl]benzoic acid, GLYCEROL, Pimtide, ...
著者Hochban, P.M.M, Heine, A, Diederich, W.E.
登録日2021-11-18
公開日2022-11-30
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (2.53 Å)
主引用文献Pose, duplicate, then elaborate: Steps towards increased affinity for inhibitors targeting the specificity surface of the Pim-1 kinase.
Eur.J.Med.Chem., 245, 2023
7QFM
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BU of 7qfm by Molmil
Pim1 in complex with (E)-4-((2-oxoindolin-3-ylidene)methyl)benzoic acid and Pimtide
分子名称: 4-[(~{E})-(2-oxidanylidene-1~{H}-indol-3-ylidene)methyl]benzoic acid, GLYCEROL, Pimtide, ...
著者Hochban, P.M.M, Heine, A, Diederich, W.E.
登録日2021-12-06
公開日2022-12-21
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Pose, duplicate, then elaborate: Steps towards increased affinity for inhibitors targeting the specificity surface of the Pim-1 kinase.
Eur.J.Med.Chem., 245, 2023
2KYA
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BU of 2kya by Molmil
Solution structure of the leader sequence of the patellamide precursor peptide, PatE1-34
分子名称: Patellamide protein
著者Houssen, W.E, Wright, S.H, Kalverda, A.P, Thompson, G.S, Kelly, S.M, Jaspars, M.
登録日2010-05-21
公開日2010-09-01
最終更新日2024-05-01
実験手法SOLUTION NMR
主引用文献Solution Structure of the Leader Sequence of the Patellamide Precursor Peptide, PatE(1-34).
Chembiochem, 11, 2010
2MCX
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BU of 2mcx by Molmil
Solid-state NMR structure of piscidin 3 in aligned 1:1 phosphatidylethanolamine/phosphoglycerol lipid bilayers
分子名称: Piscidin-3
著者Fu, R, Tian, Y, Perrin Jr, B.S, Grant, C.V, Wieczorek, W.E, Pastor, R.W, Cotten, M.L.
登録日2013-08-27
公開日2014-01-22
最終更新日2021-08-18
実験手法SOLID-STATE NMR
主引用文献High-resolution structures and orientations of antimicrobial peptides piscidin 1 and piscidin 3 in fluid bilayers reveal tilting, kinking, and bilayer immersion.
J.Am.Chem.Soc., 136, 2014
2OIP
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BU of 2oip by Molmil
Crystal Structure of the S290G Active Site Mutant of TS-DHFR from Cryptosporidium hominis
分子名称: 10-PROPARGYL-5,8-DIDEAZAFOLIC ACID, 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, Chain A, ...
著者Martucci, W.E, Vargo, M.A.
登録日2007-01-11
公開日2007-07-17
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Nonconserved residues Ala287 and Ser290 of the Cryptosporidium hominis thymidylate synthase domain facilitate its rapid rate of catalysis
Biochemistry, 46, 2007
4HRR
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BU of 4hrr by Molmil
Scapharca tetrameric hemoglobin, CO-state
分子名称: CARBON MONOXIDE, Globin-2 A chain, Hemoglobin B chain, ...
著者Royer, W.E.
登録日2012-10-28
公開日2013-03-13
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.25 Å)
主引用文献Tertiary and Quaternary Allostery in Tetrameric Hemoglobin from Scapharca inaequivalvis.
Biochemistry, 52, 2013
1JWN
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BU of 1jwn by Molmil
Crystal Structure of Scapharca inaequivalvis HbI, I114F Mutant Ligated to Carbon Monoxide.
分子名称: CARBON MONOXIDE, Globin I - Ark Shell, PROTOPORPHYRIN IX CONTAINING FE
著者Knapp, J.E, Gibson, Q.H, Cushing, L, Royer Jr, W.E.
登録日2001-09-04
公開日2001-12-18
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Restricting the ligand-linked heme movement in Scapharca dimeric hemoglobin reveals tight coupling between distal and proximal contributions to cooperativity.
Biochemistry, 40, 2001
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
4LCJ
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BU of 4lcj by Molmil
CtBP2 in complex with substrate MTOB
分子名称: 4-(METHYLSULFANYL)-2-OXOBUTANOIC ACID, C-terminal-binding protein 2, 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 (2.86 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
1NWI
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BU of 1nwi by Molmil
Crystal structure of CO-HbI transformed to an unligated state
分子名称: PROTOPORPHYRIN IX CONTAINING FE, globin I
著者Knapp, J.E, Royer JR, W.E.
登録日2003-02-06
公開日2003-08-26
最終更新日2023-08-16
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Ligand-linked structural transitions in crystals of a cooperative dimeric hemoglobin.
Biochemistry, 42, 2003
1NWN
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BU of 1nwn by Molmil
Crystals of CO-HbI in which the structure was converted to its unligated state, and then converted back to its original CO-ligated state.
分子名称: CARBON MONOXIDE, PROTOPORPHYRIN IX CONTAINING FE, globin I
著者Knapp, J.E, Royer JR, W.E.
登録日2003-02-06
公開日2003-08-26
最終更新日2023-08-16
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Ligand-linked structural transitions in crystals of a cooperative dimeric hemoglobin.
Biochemistry, 42, 2003
3QB7
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BU of 3qb7 by Molmil
Interleukin-4 mutant RGA bound to cytokine receptor common gamma
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, Cytokine receptor common subunit gamma, ...
著者Bates, D.L, Junttila, I.S, Creusot, R.J, Moraga, I, Lupardus, P, Fathman, C.G, Paul, W.E, Garcia, K.C.
登録日2011-01-12
公開日2012-04-25
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (3.245 Å)
主引用文献Redirecting cell-type specific cytokine responses with engineered interleukin-4 superkines.
Nat.Chem.Biol., 8, 2012
5T25
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BU of 5t25 by Molmil
Kinetic, Spectral and Structural Characterization of the Slow Binding Inhibitor Acetopyruvate with Dihydrodipicolinate Synthase from Escherichia coli.
分子名称: 4-hydroxy-tetrahydrodipicolinate synthase, LYSINE, SODIUM ION
著者Chooback, L, Thomas, L.M, Karsten, W.E, Fleming, C.D, Seabourn, P.
登録日2016-08-23
公開日2017-03-01
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.991 Å)
主引用文献Kinetic, Spectral and Structural Characterization of the Slow Binding Inhibitor Acetopyruvate with Dihydrodipicolinate Synthase from Escherichia coli.
To Be Published
5T26
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Kinetic, Spectral and Structural Characterization of the Slow Binding Inhibitor Acetopyruvate with Dihydrodipicolinate Synthase from Escherichia coli.
分子名称: 4-hydroxy-tetrahydrodipicolinate synthase, GLYCEROL, L(+)-TARTARIC ACID, ...
著者Chooback, L, Thomas, L.M, Karsten, W.E, Fleming, C.D, Seabourn, P.
登録日2016-08-23
公開日2016-10-05
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Kinetic, Spectral and Structural Characterization of the Slow Binding Inhibitor Acetopyruvate with Dihydrodipicolinate Synthase from Escherichia coli.
To Be Published
1JZK
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BU of 1jzk by Molmil
Crystal Structure of Scapharca inaequivalvis HbI, I114F mutant (deoxy)
分子名称: GLOBIN I - ARK SHELL, PROTOPORPHYRIN IX CONTAINING FE
著者Knapp, J.E, Gibson, Q.H, Cushing, L, Royer Jr, W.E.
登録日2001-09-16
公開日2001-12-19
最終更新日2023-08-16
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Restricting the Ligand-Linked Heme Movement in Scapharca Dimeric Hemoglobin Reveals Tight Coupling between Distal and Proximal Contributions to Cooperativity.
Biochemistry, 40, 2001

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