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5S9Y
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BU of 5s9y by Molmil
PanDDA analysis group deposition -- Crystal Structure of Trypanosoma brucei Trypanothione reductase in complex with Z24758179
分子名称: BROMIDE ION, DIMETHYL SULFOXIDE, FLAVIN-ADENINE DINUCLEOTIDE, ...
著者Fiorillo, A, Ilari, A.
登録日2021-05-18
公開日2022-06-15
最終更新日2023-03-01
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献Innovative Approach for a Classic Target: Fragment Screening on Trypanothione Reductase Reveals New Opportunities for Drug Design.
Front Mol Biosci, 9, 2022
6E6Q
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BU of 6e6q by Molmil
1.20 A resolution structure of the C-terminally truncated [2Fe-2S] ferredoxin (Bfd) from Pseudomonas aeruginosa
分子名称: Bacterioferritin-associated ferredoxin, FE2/S2 (INORGANIC) CLUSTER
著者Lovell, S, Wijerathne, H, Battaile, K.P, Yao, H, Wang, Y, Rivera, M.
登録日2018-07-25
公開日2018-09-19
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.2 Å)
主引用文献Bfd, a New Class of [2Fe-2S] Protein That Functions in Bacterial Iron Homeostasis, Requires a Structural Anion Binding Site.
Biochemistry, 57, 2018
6R88
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Structure of Arabidopsis thaliana GLR3.3 ligand-binding domain in complex with glycine
分子名称: CHLORIDE ION, GLYCEROL, GLYCINE, ...
著者Alfieri, A, Pederzoli, R, Costa, A.
登録日2019-04-01
公開日2020-01-01
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献The structural bases for agonist diversity in anArabidopsis thalianaglutamate receptor-like channel.
Proc.Natl.Acad.Sci.USA, 117, 2020
6EB7
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YycF homologue (SP1227) Receiver Domain Activated by BeF3
分子名称: BERYLLIUM TRIFLUORIDE ION, DNA-binding response regulator, MANGANESE (II) ION
著者Riboldi-Tunnicliffe, A, Issacs, N.W.
登録日2018-08-05
公開日2019-11-13
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (1.58 Å)
主引用文献YycF homologue (SP1227) Receiver Domain Activated by BeF3
To Be Published
1VZG
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BU of 1vzg by Molmil
Structure of superoxide reductase bound to ferrocyanide and active site expansion upon X-ray induced photoreduction
分子名称: CALCIUM ION, DESULFOFERRODOXIN, FE (III) ION, ...
著者Adam, V, Royant, A, Niviere, V, Molina-Heredia, F.P, Bourgeois, D.
登録日2004-05-19
公開日2004-08-27
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (1.69 Å)
主引用文献Structure of Superoxide Reductase Bound to Ferrocyanide and Active Site Expansion Upon X-Ray Induced Photoreduction
Structure, 12, 2004
1VZH
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BU of 1vzh by Molmil
Structure of superoxide reductase bound to ferrocyanide and active site expansion upon X-ray induced photoreduction
分子名称: CALCIUM ION, DESULFOFERRODOXIN, FE (III) ION, ...
著者Adam, V, Royant, A, Niviere, V, Molina-Heredia, F.P, Bourgeois, D.
登録日2004-05-19
公開日2004-08-27
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (1.69 Å)
主引用文献Structure of superoxide reductase bound to ferrocyanide and active site expansion upon X-ray-induced photo-reduction.
Structure, 12, 2004
6R75
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BU of 6r75 by Molmil
Crystal structure of human Ube2T E54R mutant
分子名称: Ubiquitin-conjugating enzyme E2 T
著者Chaugule, V.K, Rennie, M.L, Walden, H, Arkinson, C, Kamarainen, O, Toth, R.
登録日2019-03-28
公開日2019-10-16
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Allosteric mechanism for site-specific ubiquitination of FANCD2.
Nat.Chem.Biol., 16, 2020
6R89
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BU of 6r89 by Molmil
Structure of Arabidopsis thaliana GLR3.3 ligand-binding domain in complex with L-cysteine
分子名称: CHLORIDE ION, CYSTEINE, GLYCEROL, ...
著者Alfieri, A, Pederzoli, R, Costa, A.
登録日2019-04-01
公開日2020-01-01
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献The structural bases for agonist diversity in anArabidopsis thalianaglutamate receptor-like channel.
Proc.Natl.Acad.Sci.USA, 117, 2020
6EDI
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BU of 6edi by Molmil
Crystal structure of Leishmania braziliensis glucokinase
分子名称: Glucokinase
著者Buechner, G.S, Millington, M.E, Perry, K, D'Antonio, E.L.
登録日2018-08-09
公開日2018-08-29
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献The crystal structure of glucokinase from Leishmania braziliensis.
Mol. Biochem. Parasitol., 227, 2019
6E6R
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BU of 6e6r by Molmil
1.50 A resolution structure of the C-terminally truncated [2Fe-2S] ferredoxin (Bfd) R26E mutant from Pseudomonas aeruginosa
分子名称: Bacterioferritin-associated ferredoxin, FE2/S2 (INORGANIC) CLUSTER
著者Lovell, S, Wijerathne, H, Battaile, K.P, Yao, H, Wang, Y, Rivera, M.
登録日2018-07-25
公開日2018-09-19
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Bfd, a New Class of [2Fe-2S] Protein That Functions in Bacterial Iron Homeostasis, Requires a Structural Anion Binding Site.
Biochemistry, 57, 2018
6RBJ
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BU of 6rbj by Molmil
Crystal structure of KDM3B in complex with 5-(1H-tetrazol-5-yl)quinolin-8-ol
分子名称: 1,2-ETHANEDIOL, 5-(1~{H}-1,2,3,4-tetrazol-5-yl)quinolin-8-ol, CHLORIDE ION, ...
著者Johansson, C, Newman, J.A, Kawamura, A, Schofield, C.J, Arrowsmith, C.H, Bountra, C, Edwards, A, Oppermann, U.C.T.
登録日2019-04-10
公開日2020-05-13
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.093 Å)
主引用文献Crystal structure of KDM3B in complex with 5-(1H-tetrazol-5-yl)quinolin-8-ol
To Be Published
6RRQ
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BU of 6rrq by Molmil
Crystal structure of tyrosinase PvdP from Pseudomonas aeruginosa bound to copper
分子名称: COPPER (II) ION, GLYCEROL, PvdP
著者Wibowo, J.P, Batista, F.A, van Oosterwijk, N, Groves, M.R, Dekker, F.J, Quax, W.J.
登録日2019-05-20
公開日2020-04-15
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献A novel mechanism of inhibition by phenylthiourea on PvdP, a tyrosinase synthesizing pyoverdine of Pseudomonas aeruginosa.
Int.J.Biol.Macromol., 146, 2020
7YRU
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BU of 7yru by Molmil
ALK2 antibody complex
分子名称: Activin receptor type-1, antibody heavy chain, antibody light chain
著者Kawaguchi, Y, Nakamura, K, Suzuki, M, Tsuji, S, Katagiri, T.
登録日2022-08-10
公開日2023-05-17
最終更新日2023-06-07
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献A blocking monoclonal antibody reveals dimerization of intracellular domains of ALK2 associated with genetic disorders.
Nat Commun, 14, 2023
6RV7
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BU of 6rv7 by Molmil
Crystal Structure of Glucuronoyl Esterase from Cerrena unicolor inactive S270A variant in complex with the aldouronic acid UXXR
分子名称: 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-O-methyl-alpha-D-glucopyranuronic acid-(1-2)-beta-D-xylopyranose-(1-4)-beta-D-xylopyranose-(1-4)-Xylitol, ...
著者Ernst, H.A, Mosbech, C, Langkilde, A, Westh, P, Meyer, A, Agger, J.W, Larsen, S.
登録日2019-05-31
公開日2020-03-18
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.73 Å)
主引用文献The structural basis of fungal glucuronoyl esterase activity on natural substrates.
Nat Commun, 11, 2020
6RZ0
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BU of 6rz0 by Molmil
Crystal structure of Escherichia coli Glyoxalase II
分子名称: 3-CYCLOHEXYL-1-PROPYLSULFONIC ACID, CHLORIDE ION, GLYCEROL, ...
著者Skorupskaite, A, McDonough, M.A, Schofield, C.J.
登録日2019-06-12
公開日2020-07-15
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.1 Å)
主引用文献Crystal structure of Escherichia coli Glyoxalase II
To Be Published
6RFE
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BU of 6rfe by Molmil
Human protein kinase CK2 alpha in complex with 2-cyano-2-propenamide compound 4
分子名称: (~{E})-~{N}-(5-bromanyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-(3-methoxy-4-oxidanyl-phenyl)prop-2-enamide, 1,2-ETHANEDIOL, Casein kinase II subunit alpha, ...
著者Dalle Vedove, A, Zanforlin, E, Ribaudo, G, Zagotto, G, Battistutta, R, Lolli, G.
登録日2019-04-13
公開日2020-04-08
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.54 Å)
主引用文献A novel class of selective CK2 inhibitors targeting its open hinge conformation.
Eur.J.Med.Chem., 195, 2020
6S6E
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BU of 6s6e by Molmil
Crystal structure of the engineered ancestor of haloalkane dehalogenases and Renilla luciferase (AncHLD-RLuc I161_F162PinsL)
分子名称: Engineered ancestor of haloalkane dehalogenases and Renilla luciferase (AncHLD-RLuc I161_F162PinsL)
著者Schenkmayerova, A, Damborsky, J, Marek, M.
登録日2019-07-03
公開日2021-01-27
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.001 Å)
主引用文献Engineering the protein dynamics of an ancestral luciferase.
Nat Commun, 12, 2021
6RV9
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BU of 6rv9 by Molmil
Crystal Structure of Glucuronoyl Esterase from Cerrena unicolor inactive S270A variant in complex with the aldouronic acid XUXXR
分子名称: 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-O-methyl-alpha-D-glucopyranuronic acid-(1-2)-[beta-D-xylopyranose-(1-4)]beta-D-xylopyranose-(1-4)-beta-D-xylopyranose-(1-4)-Xylitol, ...
著者Ernst, H.A, Mosbech, C, Langkilde, A, Westh, P, Meyer, A, Agger, J.W, Larsen, S.
登録日2019-05-31
公開日2020-03-18
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.64 Å)
主引用文献The structural basis of fungal glucuronoyl esterase activity on natural substrates.
Nat Commun, 11, 2020
6RK4
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BU of 6rk4 by Molmil
Lysostaphin SH3b P4-G5 complex, synchrotron dataset
分子名称: (2~{R})-2-[[(2~{S})-2-[[(4~{R})-5-azanyl-4-[[(2~{S})-2-azanylpropanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-6-[2-[2-[2-[2-(2-azanylethanoylamino)ethanoylamino]ethanoylamino]ethanoylamino]ethanoylamino]hexanoyl]amino]propanoic acid, 1,2-ETHANEDIOL, Lysostaphin
著者Walters-Morgan, H, Lovering, A.L.
登録日2019-04-30
公開日2019-10-16
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.43 Å)
主引用文献Two-site recognition of Staphylococcus aureus peptidoglycan by lysostaphin SH3b.
Nat.Chem.Biol., 16, 2020
5SML
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BU of 5sml by Molmil
PanDDA analysis group deposition of SARS-CoV-2 main protease ligands identified from single sequence-guideddeep generative framework -- Crystal structure of SARS-CoV-2 main protease in complex with Z68337194 (Mpro-IBM0045)
分子名称: 3C-like proteinase, 6-{[(3,4-dichlorophenyl)methyl](methyl)amino}pyridine-3-sulfonamide, DIMETHYL SULFOXIDE
著者Fearon, D, Owen, C.D, Lukacik, P, Strain-Damerell, C.M, von Delft, F.
登録日2022-04-20
公開日2023-04-26
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (1.53 Å)
主引用文献PanDDA analysis group deposition of SARS-CoV-2 main protease ligands identified from single sequence-guideddeep generative framework
To Be Published
5SMJ
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BU of 5smj by Molmil
Trypanothione reductase
分子名称: BROMIDE ION, DIMETHYL SULFOXIDE, FLAVIN-ADENINE DINUCLEOTIDE, ...
著者Fiorillo, A, Ilari, A.
登録日2022-03-05
公開日2023-03-01
実験手法X-RAY DIFFRACTION (1.65 Å)
主引用文献Innovative Approach for a Classic Target: Fragment Screening on Trypanothione Reductase Reveals New Opportunities for Drug Design.
Front Mol Biosci, 9, 2022
5SMN
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BU of 5smn by Molmil
PanDDA analysis group deposition of SARS-CoV-2 main protease ligands identified from single sequence-guideddeep generative framework -- Crystal structure of SARS-CoV-2 main protease in complex with Z1365651030 (Mpro-IBM0078)
分子名称: 3C-like proteinase, DIMETHYL SULFOXIDE, N-(1-cyanocyclopropyl)-1-(3-methylpyridin-4-yl)piperidine-4-carboxamide
著者Fearon, D, Owen, C.D, Lukacik, P, Strain-Damerell, C.M, von Delft, F.
登録日2022-04-20
公開日2023-04-26
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (1.36 Å)
主引用文献PanDDA analysis group deposition of SARS-CoV-2 main protease ligands identified from single sequence-guideddeep generative framework
To Be Published
5SMM
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BU of 5smm by Molmil
PanDDA analysis group deposition of SARS-CoV-2 main protease ligands identified from single sequence-guideddeep generative framework -- Crystal structure of SARS-CoV-2 main protease in complex with Z1633315555 (Mpro-IBM0058)
分子名称: 3C-like proteinase, DIMETHYL SULFOXIDE, N-[4-(3-fluorophenyl)oxan-4-yl]-2-(3-hydroxyphenyl)acetamide
著者Fearon, D, Owen, C.D, Lukacik, P, Strain-Damerell, C.M, von Delft, F.
登録日2022-04-20
公開日2023-04-26
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (1.58 Å)
主引用文献PanDDA analysis group deposition of SARS-CoV-2 main protease ligands identified from single sequence-guideddeep generative framework
To Be Published
5SN7
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BU of 5sn7 by Molmil
PanDDA analysis group deposition -- Crystal Structure of Pseudomonas Aeruginosa FabF-C164Q mutant protein in complex with Z32327641
分子名称: 3-oxoacyl-[acyl-carrier-protein] synthase 2, DIMETHYL SULFOXIDE, PHOSPHATE ION, ...
著者Brenk, R, Georgiou, C.
登録日2022-05-30
公開日2023-12-20
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.52 Å)
主引用文献PanDDA analysis group deposition
Chemrxiv, 2023
5SNH
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BU of 5snh by Molmil
PanDDA analysis group deposition -- Crystal Structure of Pseudomonas Aeruginosa FabF-C164Q mutant protein in complex with Z198194394
分子名称: 3-oxoacyl-[acyl-carrier-protein] synthase 2, 4-(4-fluorophenyl)piperazine-1-carboxamide, DIMETHYL SULFOXIDE, ...
著者Brenk, R, Georgiou, C.
登録日2022-05-30
公開日2023-12-20
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献PanDDA analysis group deposition
Chemrxiv, 2023

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件を2024-07-17に公開中

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