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6VIT
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BU of 6vit by Molmil
The Crystal Structure of Apo Domain-Swapped dimer Q108K:T51D:I32C Variant of HCRBPII with an Engineered Disulfide Bond
分子名称: Retinol-binding protein 2
著者Ghanbarpour, A, Geiger, J.
登録日2020-01-13
公開日2020-08-19
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (3.2 Å)
主引用文献Human Cellular Retinol Binding Protein II Forms a Domain-Swapped Trimer Representing a Novel Fold and a New Template for Protein Engineering.
Chembiochem, 21, 2020
6EK4
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BU of 6ek4 by Molmil
PaxB from Photorhabdus luminescens
分子名称: PaxB, SODIUM ION
著者Braeuning, B, Groll, M.
登録日2017-09-25
公開日2018-05-16
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Structure and mechanism of the two-component alpha-helical pore-forming toxin YaxAB.
Nat Commun, 9, 2018
6EL1
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BU of 6el1 by Molmil
YaxAB pore complex
分子名称: YaxA, YaxB
著者Braeuning, B, Bertosin, E, Dietz, H, Groll, M.
登録日2017-09-27
公開日2018-05-16
最終更新日2024-05-15
実験手法ELECTRON MICROSCOPY (6.1 Å)
主引用文献Structure and mechanism of the two-component alpha-helical pore-forming toxin YaxAB.
Nat Commun, 9, 2018
6EK7
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BU of 6ek7 by Molmil
YaxA from Yersinia enterocolitica
分子名称: (4S)-2-METHYL-2,4-PENTANEDIOL, YaxA
著者Braeuning, B, Groll, M.
登録日2017-09-25
公開日2018-05-16
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Structure and mechanism of the two-component alpha-helical pore-forming toxin YaxAB.
Nat Commun, 9, 2018
5AGT
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BU of 5agt by Molmil
Crystal structure of the LeuRS editing domain of Mycobacterium tuberculosis in complex with the adduct (S)-3-(Aminomethyl)-4-chloro-7-ethoxybenzo[c][1,2]oxaborol-1(3H)-ol-AMP
分子名称: 4-Chloro-3-aminomethyl-7-[ethoxy]-3H-benzo[C][1,2]oxaborol-1-ol modified adenosine, GLYCEROL, LEUCINE--TRNA LIGASE, ...
著者Palencia, A, Li, X, Alley, M.R.K, Ding, C, Easom, E.E, Hernandez, V, Meewan, M, Mohan, M, Rock, F.L, Franzblau, S.G, Wang, Y, Lenaerts, A.J, Parish, T, Cooper, C.B, Waters, M.G, Ma, Z, Mendoza, A, Barros, D, Cusack, S, Plattner, J.J.
登録日2015-02-03
公開日2016-03-02
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.45 Å)
主引用文献Discovery of Novel Oral Protein Synthesis Inhibitors of Mycobacterium Tuberculosis that Target Leucyl-tRNA Synthetase.
Antimicrob.Agents Chemother., 60, 2016
8VTT
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BU of 8vtt by Molmil
Meis1 homeobox domain bound to neomycin fragment
分子名称: Homeobox protein Meis1, RIBOSTAMYCIN, SULFATE ION
著者Tomchick, D.R, Ahmed, M.S, Nguyen, N.U.N, Sadek, H.A.
登録日2024-01-27
公開日2024-02-14
実験手法X-RAY DIFFRACTION (2.45 Å)
主引用文献Identification of FDA-Approved Drugs That Induce Heart Regeneration in Mammals
to be published
8VTS
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BU of 8vts by Molmil
Meis1 homeobox domain bound to paromomycin fragment
分子名称: 1,2-ETHANEDIOL, Homeobox protein Meis1, ISOPROPYL ALCOHOL, ...
著者Tomchick, D.R, Ahmed, M.S, Nguyen, N.U.N.
登録日2024-01-27
公開日2024-02-14
実験手法X-RAY DIFFRACTION (1.91 Å)
主引用文献Identification of FDA-Approved Drugs That Induce Heart Regeneration in Mammals
to be published
5VRN
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BU of 5vrn by Molmil
CRYSTAL STRUCTURE OF THE INHA FROM MYCOBACTERIUM TUBERCULOSIS IN COMPLEX WITH AN12855, EBSI 4333.
分子名称: Enoyl-[acyl-carrier-protein] reductase [NADH], [[(2~{R},3~{S},4~{R},5~{R})-5-(3-aminocarbonylpyridin-1-ium-1-yl)-4-[[5-[4-cyano-2-[(~{E})-hydroxyiminomethyl]phenoxy]-1-oxidanyl-3~{H}-2,1$l^{4}-benzoxaborol-1-yl]oxy]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
著者Abendroth, J, Edwards, T.E, Lorimer, D.
登録日2017-05-11
公開日2018-05-16
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (2.55 Å)
主引用文献Discovery of a cofactor-independent inhibitor ofMycobacterium tuberculosisInhA.
Life Sci Alliance, 1, 2018
6E9W
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BU of 6e9w by Molmil
Crystal structure of Rock1 with a pyridinylbenzamide based inhibitor
分子名称: N-[(2,3-dihydro-1,4-benzodioxin-5-yl)methyl]-4-(pyridin-4-yl)benzamide, Rho-associated protein kinase 1, SULFATE ION
著者Judge, R.A, Hobson, A.D.
登録日2018-08-01
公開日2018-11-14
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (2.96 Å)
主引用文献Identification of Selective Dual ROCK1 and ROCK2 Inhibitors Using Structure Based Drug Design.
J. Med. Chem., 61, 2018
6E9L
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BU of 6e9l by Molmil
Crystal structure of Protein Kinase A in complex with the PKI peptide and a pyridinylbenzamide based inhibitor
分子名称: N-[(2,3-dihydro-1,4-benzodioxin-5-yl)methyl]-4-(pyridin-4-yl)benzamide, PKI peptide, cAMP-dependent protein kinase catalytic subunit alpha
著者Judge, R.A, Hobson, A.D.
登録日2018-08-01
公開日2018-11-14
最終更新日2019-01-16
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Identification of Selective Dual ROCK1 and ROCK2 Inhibitors Using Structure Based Drug Design.
J. Med. Chem., 61, 2018
6VIS
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BU of 6vis by Molmil
The Crystal Structure of Domain-Swapped Trimer Q108K:K40D:T53A:R58L:Q38F:Q4F:V62E Variant of HCRBPII
分子名称: GLYCEROL, Retinol-binding protein 2
著者Ghanbarpour, A, Geiger, J.
登録日2020-01-13
公開日2020-09-09
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.79 Å)
主引用文献Human Cellular Retinol Binding Protein II Forms a Domain-Swapped Trimer Representing a Novel Fold and a New Template for Protein Engineering.
Chembiochem, 21, 2020
5AGS
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BU of 5ags by Molmil
Crystal structure of the LeuRS editing domain of Mycobacterium tuberculosis in complex with the adduct 3-(Aminomethyl)-4-bromo-7-ethoxybenzo[c][1,2]oxaborol-1(3H)-ol-AMP
分子名称: 3-(AMINOMETHYL)-4-BROMO-7-ETHOXYBENZO[C][1,2]OXABOROL-1(3H)-OL-MODIFIED ADENOSINE, LEUCYL-TRNA SYNTHETASE, METHIONINE
著者Palencia, A, Li, X, Alley, M.R.K, Ding, C, Easom, E.E, Hernandez, V, Meewan, M, Mohan, M, Rock, F.L, Franzblau, S.G, Wang, Y, Lenaerts, A.J, Parish, T, Cooper, C.B, Waters, M.G, Ma, Z, Mendoza, A, Barros, D, Cusack, S, Plattner, J.J.
登録日2015-02-03
公開日2016-03-09
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.47 Å)
主引用文献Discovery of Novel Oral Protein Synthesis Inhibitors of Mycobacterium Tuberculosis that Target Leucyl-tRNA Synthetase.
Antimicrob.Agents Chemother., 60, 2016
7WEU
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BU of 7weu by Molmil
Crystal structure of Peroxiredoxin I in complex with compound 19-048
分子名称: Peroxiredoxin-1, UNKNOWN LIGAND
著者Zhang, H, Luo, C.
登録日2021-12-24
公開日2022-12-28
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (1.81 Å)
主引用文献Celastrol suppresses colorectal cancer via covalent targeting peroxiredoxin 1.
Signal Transduct Target Ther, 8, 2023
4YAM
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BU of 4yam by Molmil
Crystal structure of LigE-apo form from Sphingobium sp. strain SYK-6
分子名称: Beta-etherase
著者Pereira, J.H, McAndrew, R.P, Heins, R.A, Sale, K.L, Simmons, B.A, Adams, P.D.
登録日2015-02-17
公開日2015-12-16
最終更新日2016-07-20
実験手法X-RAY DIFFRACTION (1.905 Å)
主引用文献Structural Basis of Stereospecificity in the Bacterial Enzymatic Cleavage of beta-Aryl Ether Bonds in Lignin.
J.Biol.Chem., 291, 2016
7WET
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BU of 7wet by Molmil
Crystal structure of Peroxiredoxin I in complex with the inhibitor Cela
分子名称: (2R,4aS,6aS,12bR,14aS,14bR)-10-hydroxy-2,4a,6a,9,12b,14a-hexamethyl-11-oxo-1,2,3,4,4a,5,6,6a,11,12b,13,14,14a,14b-tetradecahydropicene-2-carboxylic acid, Peroxiredoxin-1
著者Zhang, H, Luo, C.
登録日2021-12-24
公開日2022-12-28
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (1.76 Å)
主引用文献Celastrol suppresses colorectal cancer via covalent targeting peroxiredoxin 1.
Signal Transduct Target Ther, 8, 2023
1I5I
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BU of 1i5i by Molmil
THE C18S MUTANT OF BOVINE (GAMMA-B)-CRYSTALLIN
分子名称: (GAMMA-B) CRYSTALLIN
著者Zarutskie, J.A, Asherie, N, Pande, J, Pande, A, Lomakin, J, Lomakin, A, Ogun, O, Stern, L.J, King, J.A, Benedek, G.B.
登録日2001-02-27
公開日2001-03-07
最終更新日2023-08-09
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Enhanced crystallization of the Cys18 to Ser mutant of bovine gammaB crystallin.
J.Mol.Biol., 314, 2001
5AGR
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BU of 5agr by Molmil
Crystal structure of the LeuRS editing domain of Mycobacterium tuberculosis in complex with the adduct (S)-3-(Aminomethyl)-7-ethoxybenzo[c][1,2]oxaborol-1(3H)-ol-AMP
分子名称: 1,2-ETHANEDIOL, 3-AMINOMETHYL-7-(ETHOXY)-3H-BENZO[C][1,2]OXABOROL-1-OL modified adenosine, LEUCINE, ...
著者Palencia, A, Li, X, Alley, M.R.K, Ding, C, Easom, E.E, Hernandez, V, Meewan, M, Mohan, M, Rock, F.L, Franzblau, S.G, Wang, Y, Lenaerts, A.J, Parish, T, Cooper, C.B, Waters, M.G, Ma, Z, Mendoza, A, Barros, D, Cusack, S, Plattner, J.J.
登録日2015-02-03
公開日2016-03-02
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.3 Å)
主引用文献Discovery of Novel Oral Protein Synthesis Inhibitors of Mycobacterium Tuberculosis that Target Leucyl-tRNA Synthetase.
Antimicrob.Agents Chemother., 60, 2016
4YAN
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BU of 4yan by Molmil
Crystal structure of LigE in complex with glutathione (GSH) from Sphingobium sp. strain SYK-6
分子名称: Beta-etherase, GLUTATHIONE
著者Pereira, J.H, McAndrew, R.P, Heins, R.A, Sale, K.L, Simmons, B.A, Adams, P.D.
登録日2015-02-17
公開日2015-12-16
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.593 Å)
主引用文献Structural Basis of Stereospecificity in the Bacterial Enzymatic Cleavage of beta-Aryl Ether Bonds in Lignin.
J.Biol.Chem., 291, 2016
4YBN
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BU of 4ybn by Molmil
Structure of the FAD and Heme binding protein msmeg_4975 from Mycobacterium smegmatis
分子名称: ACETATE ION, FLAVIN-ADENINE DINUCLEOTIDE, Flavin-nucleotide-binding protein, ...
著者Ahmed, F.H, Carr, P.D, Jackson, C.J.
登録日2015-02-18
公開日2015-10-21
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Sequence-Structure-Function Classification of a Catalytically Diverse Oxidoreductase Superfamily in Mycobacteria.
J.Mol.Biol., 427, 2015
4KTD
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BU of 4ktd by Molmil
Fab fragment of HIV vaccine-elicited CD4bs-directed antibody, GE136, from non-human primate
分子名称: GE136 Heavy Chain Fab, GE136 Light Chain Fab, GLYCEROL, ...
著者Poulsen, C, Tran, K, Standfield, R, Wyatt, R.T.
登録日2013-05-20
公開日2014-02-05
最終更新日2017-11-15
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Vaccine-elicited primate antibodies use a distinct approach to the HIV-1 primary receptor binding site informing vaccine redesign.
Proc.Natl.Acad.Sci.USA, 111, 2014
5LYE
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BU of 5lye by Molmil
Re-refined structure of the bacteriophage T4 short tail fibre PDB entry 1H6W containing 71 additionally identified residues
分子名称: CHLORIDE ION, Gp12, SULFATE ION
著者van Raaij, M.J, Taylor, N.M.I, Leiman, P.G.
登録日2016-09-27
公開日2018-01-17
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Contractile injection systems of bacteriophages and related systems.
Mol. Microbiol., 108, 2018
1AUW
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BU of 1auw by Molmil
H91N DELTA 2 CRYSTALLIN FROM DUCK
分子名称: DELTA 2 CRYSTALLIN
著者Abu-Abed, M, Vallee, F, Howell, P.L.
登録日1997-09-03
公開日1998-03-18
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Structural comparison of the enzymatically active and inactive forms of delta crystallin and the role of histidine 91.
Biochemistry, 36, 1997
4KTE
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BU of 4kte by Molmil
Fab fragment of HIV vaccine-elicited CD4bs-directed antibody, GE148, from non-human primate
分子名称: GE148 Heavy Chain Fab, GE148 Light Chain Fab, GLYCEROL, ...
著者Poulsen, C, Tran, K, Stanfield, R, Wyatt, R.T.
登録日2013-05-20
公開日2014-02-05
最終更新日2019-12-25
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Vaccine-elicited primate antibodies use a distinct approach to the HIV-1 primary receptor binding site informing vaccine redesign.
Proc.Natl.Acad.Sci.USA, 111, 2014
5EDS
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BU of 5eds by Molmil
Crystal structure of human PI3K-gamma in complex with benzimidazole inhibitor 5
分子名称: 4-azanyl-6-[[(1~{S})-1-[6-fluoranyl-1-(3-methylsulfonylphenyl)benzimidazol-2-yl]ethyl]amino]pyrimidine-5-carbonitrile, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION
著者Whittington, D.A, Tang, J, Yakowec, P.
登録日2015-10-21
公開日2015-12-30
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Discovery, Optimization, and in Vivo Evaluation of Benzimidazole Derivatives AM-8508 and AM-9635 as Potent and Selective PI3K delta Inhibitors.
J.Med.Chem., 59, 2016
6FXJ
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BU of 6fxj by Molmil
Structure of coproheme decarboxylase from Listeria monocytogenes in complex with iron coproporphyrin III
分子名称: 1,3,5,8-TETRAMETHYL-PORPHINE-2,4,6,7-TETRAPROPIONIC ACID FERROUS COMPLEX, CHLORIDE ION, N-PROPANOL, ...
著者Hofbauer, S, Pfanzagl, V, Mlynek, G.
登録日2018-03-09
公開日2019-07-10
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.79 Å)
主引用文献Redox Cofactor Rotates during Its Stepwise Decarboxylation: Molecular Mechanism of Conversion of Coproheme to Hemeb.
Acs Catalysis, 9, 2019

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