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PDB: 55 件
8FMJ
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BU of 8fmj by Molmil
Crystal structure of human KRAS in space group R32
分子名称: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, DI(HYDROXYETHYL)ETHER, GLYCEROL, ...
著者Brenner, R, Landgraf, A, Gonzalez-Gutierrez, G, Bum-Erdene, K, Meroueh, S.O.
登録日2022-12-23
公開日2023-11-22
最終更新日2023-12-06
実験手法X-RAY DIFFRACTION (1.33 Å)
主引用文献Crystal Packing Reveals a Potential Autoinhibited KRAS Dimer Interface and a Strategy for Small-Molecule Inhibition of RAS Signaling.
Biochemistry, 62, 2023
8FMI
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BU of 8fmi by Molmil
Crystal structure of human KRAS at 1.12 A
分子名称: GUANOSINE-5'-DIPHOSPHATE, Isoform 2B of GTPase KRas, MAGNESIUM ION
著者Brenner, R, Landgraf, A, Gonzalez-Gutierrez, G, Bum-Erdene, K, Meroueh, S.O.
登録日2022-12-23
公開日2023-11-29
最終更新日2023-12-06
実験手法X-RAY DIFFRACTION (1.12 Å)
主引用文献Crystal Packing Reveals a Potential Autoinhibited KRAS Dimer Interface and a Strategy for Small-Molecule Inhibition of RAS Signaling.
Biochemistry, 62, 2023
8FMK
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BU of 8fmk by Molmil
Crystal structure of human KRAS with extended switch I loop
分子名称: CHLORIDE ION, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ...
著者Brenner, R, Landgraf, A, Gonzalez-Gutierrez, G, Bum-Erdene, K, Meroueh, S.O.
登録日2022-12-23
公開日2023-11-22
最終更新日2023-12-06
実験手法X-RAY DIFFRACTION (1.48 Å)
主引用文献Crystal Packing Reveals a Potential Autoinhibited KRAS Dimer Interface and a Strategy for Small-Molecule Inhibition of RAS Signaling.
Biochemistry, 62, 2023
8FJH
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BU of 8fjh by Molmil
Crystal structure of RalA in a covalent complex with SOF-531
分子名称: 8-[bis(oxidanyl)-$l^{3}-sulfanyl]-~{N}-(3-fluoranyl-5-methoxy-phenyl)-2,3-dihydro-1,4-benzodioxine-5-sulfonamide, CALCIUM ION, GUANOSINE-5'-DIPHOSPHATE, ...
著者Landgraf, A.D, Yeh, I.-J, Bum-Erdene, K, Gonzalez-Gutierrez, G, Meroueh, S.
登録日2022-12-19
公開日2023-12-06
実験手法X-RAY DIFFRACTION (1.54 Å)
主引用文献Exploring Covalent Bond Formation at Tyr-82 for Inhibition of Ral GTPase Activation.
Chemmedchem, 18, 2023
8FJI
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BU of 8fji by Molmil
Crystal structure of RalA in a covalent complex with SOF-367
分子名称: 8-[fluoro(dihydroxy)-lambda~4~-sulfanyl]-N-(2-methoxypyridin-3-yl)-2,3-dihydro-1,4-benzodioxine-5-sulfonamide, CALCIUM ION, GUANOSINE-5'-DIPHOSPHATE, ...
著者Landgraf, A.D, Yeh, I.-J, Bum-Erdene, K, Gonzalez-Gutierrez, G, Meroueh, S.
登録日2022-12-19
公開日2023-12-06
実験手法X-RAY DIFFRACTION (1.48 Å)
主引用文献Exploring Covalent Bond Formation at Tyr-82 for Inhibition of Ral GTPase Activation.
Chemmedchem, 18, 2023
6CDA
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BU of 6cda by Molmil
Crystal structure of L34A CzrA in the Zn(II)bound state
分子名称: ArsR family transcriptional regulator, CHLORIDE ION, GLYCEROL, ...
著者Capdevila, D.A, Gonzalez-Gutierrez, G, Giedroc, D.P.
登録日2018-02-08
公開日2018-07-11
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Functional Role of Solvent Entropy and Conformational Entropy of Metal Binding in a Dynamically Driven Allosteric System.
J. Am. Chem. Soc., 140, 2018
6ECS
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BU of 6ecs by Molmil
Crystal structure of WHV core protein mutant Y132A dimer
分子名称: External core antigen
著者Zhao, Z, Gonzalez-Gutierrez, G, Zlotnick, A.
登録日2018-08-08
公開日2019-05-01
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.9 Å)
主引用文献Structural Differences between the Woodchuck Hepatitis Virus Core Protein in the Dimer and Capsid States Are Consistent with Entropic and Conformational Regulation of Assembly.
J.Virol., 93, 2019
7TXL
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BU of 7txl by Molmil
Crystal structure of EgtU solute binding domain from Streptococcus pneumoniae D39 in complex with L-ergothioneine
分子名称: 1,2-ETHANEDIOL, Choline transporter (Glycine betaine transport system permease protein), trimethyl-[(2S)-1-oxidanyl-1-oxidanylidene-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)propan-2-yl]azanium
著者Zhang, Y, Gonzalez-Gutierrez, G, Giedroc, D.P.
登録日2022-02-09
公開日2022-12-21
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (2.44 Å)
主引用文献Discovery and structure of a widespread bacterial ABC transporter specific for ergothioneine.
Nat Commun, 13, 2022
7TXK
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BU of 7txk by Molmil
Crystal structure of EgtU solute binding domain from Streptococcus pneumoniae D39 in complex with L-ergothioneine
分子名称: 1,2-ETHANEDIOL, Choline transporter (Glycine betaine transport system permease protein), SULFATE ION, ...
著者Zhang, Y, Gonzalez-Gutierrez, G, Giedroc, D.P.
登録日2022-02-09
公開日2022-12-21
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (1.78 Å)
主引用文献Discovery and structure of a widespread bacterial ABC transporter specific for ergothioneine.
Nat Commun, 13, 2022
7T2L
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BU of 7t2l by Molmil
Crystal Structure of TEAD2 in a covalent complex with TED-662
分子名称: (3aR,4R,7aS)-4-[3-(trifluoromethyl)anilino]octahydro-2H-isoindole-2-carbonitrile, Transcriptional enhancer factor TEF-4
著者Bum-Erdene, K, Gonzalez-Gutierrez, G, Meroueh, S.O.
登録日2021-12-05
公開日2023-06-14
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (2.15 Å)
主引用文献Small-Molecule Cyanamide Pan-TEAD·YAP1 Covalent Antagonists.
J.Med.Chem., 66, 2023
7T2K
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BU of 7t2k by Molmil
Crystal Structure of TEAD2 in a covalent complex with TED-661
分子名称: 4-[2-(trifluoromethyl)anilino]-1,3-dihydro-2H-isoindole-2-carbonitrile, Transcriptional enhancer factor TEF-4
著者Bum-Erdene, K, Gonzalez-Gutierrez, G, Meroueh, S.O.
登録日2021-12-05
公開日2023-06-14
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (2.34 Å)
主引用文献Small-Molecule Cyanamide Pan-TEAD·YAP1 Covalent Antagonists.
J.Med.Chem., 66, 2023
7T2J
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BU of 7t2j by Molmil
Crystal Structure of TEAD2 in a covalent complex with TED-642
分子名称: 4-[3-(trifluoromethyl)anilino]-1,3-dihydro-2H-isoindole-2-carbonitrile, Transcriptional enhancer factor TEF-4
著者Bum-Erdene, K, Gonzalez-Gutierrez, G, Meroueh, S.O.
登録日2021-12-05
公開日2023-06-14
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献Small-Molecule Cyanamide Pan-TEAD·YAP1 Covalent Antagonists.
J.Med.Chem., 66, 2023
7T2M
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BU of 7t2m by Molmil
Crystal Structure of TEAD2 in a covalent complex with TED-664
分子名称: (3aR,4R,7aS)-4-[2-(trifluoromethyl)anilino]octahydro-2H-isoindole-2-carbonitrile, Transcriptional enhancer factor TEF-4
著者Bum-Erdene, K, Gonzalez-Gutierrez, G, Meroueh, S.O.
登録日2021-12-05
公開日2023-06-14
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (2.81 Å)
主引用文献Small-Molecule Cyanamide Pan-TEAD·YAP1 Covalent Antagonists.
J.Med.Chem., 66, 2023
7V0F
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BU of 7v0f by Molmil
Structure of 6-carboxy-5,6,7,8-tetrahydropterin synthase paralog QueD2 from Acinetobacter baumannii
分子名称: 1,2-ETHANEDIOL, 6-carboxy-5,6,7,8-tetrahydropterin synthase, DI(HYDROXYETHYL)ETHER, ...
著者Jordan, M.R, Gonzalez-Gutierrez, G, Giedroc, D.P.
登録日2022-05-10
公開日2022-12-07
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (2.35 Å)
主引用文献Metal retention and replacement in QueD2 protect queuosine-tRNA biosynthesis in metal-starved Acinetobacter baumannii.
Proc.Natl.Acad.Sci.USA, 119, 2022
6O8O
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BU of 6o8o by Molmil
Crystal Structure of C9S disulfide state of Sulfide-responsive transcriptional repressor (SqrR) from Rhodobacter capsulatus.
分子名称: CHLORIDE ION, SULFATE ION, Transcriptional regulator, ...
著者Capdevila, D.A, Gonzalez-Gutierrez, G, Giedroc, D.P.
登録日2019-03-11
公開日2020-04-01
最終更新日2020-12-30
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Structural basis for persulfide-sensing specificity in a transcriptional regulator.
Nat.Chem.Biol., 17, 2021
6O8M
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BU of 6o8m by Molmil
Crystal Structure of C9S apo Sulfide-responsive transcriptional repressor (SqrR) from Rhodobacter capsulated bound to diamide (tetramethylazodicarboxamide).
分子名称: N~1~,N~1~,N~2~,N~2~-tetramethylhydrazine-1,2-dicarboxamide, Transcriptional regulator, ArsR family
著者Capdevila, D.A, Gonzalez-Gutierrez, G, Giedroc, D.P.
登録日2019-03-11
公開日2020-04-01
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.46 Å)
主引用文献Structural basis for persulfide-sensing specificity in a transcriptional regulator.
Nat.Chem.Biol., 17, 2021
6O8L
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BU of 6o8l by Molmil
Crystal Structure of C9S apo and reduced Sulfide-responsive transcriptional repressor (SqrR) from Rhodobacter capsulatus.
分子名称: Transcriptional regulator, ArsR family
著者Capdevila, D.A, Gonzalez-Gutierrez, G, Giedroc, D.P.
登録日2019-03-11
公開日2020-04-01
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.36 Å)
主引用文献Structural basis for persulfide-sensing specificity in a transcriptional regulator.
Nat.Chem.Biol., 17, 2021
6O8N
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BU of 6o8n by Molmil
Crystal Structure of C9S tetrasulfide state of Sulfide-responsive transcriptional repressor (SqrR) from Rhodobacter capsulatus.
分子名称: SULFATE ION, Transcriptional regulator, ArsR family
著者Capdevila, D.A, Gonzalez-Gutierrez, G, Giedroc, D.P.
登録日2019-03-11
公開日2020-04-01
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Structural basis for persulfide-sensing specificity in a transcriptional regulator.
Nat.Chem.Biol., 17, 2021
6O8K
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BU of 6o8k by Molmil
Crystal Structure of apo and reduced Sulfide-responsive transcriptional repressor (SqrR) from Rhodobacter capsulatus.
分子名称: GLYCEROL, SULFATE ION, Transcriptional regulator, ...
著者Capdevila, D.A, Gonzalez-Gutierrez, G, Giedroc, D.P.
登録日2019-03-11
公開日2020-04-01
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.12 Å)
主引用文献Structural basis for persulfide-sensing specificity in a transcriptional regulator.
Nat.Chem.Biol., 17, 2021
6PHJ
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BU of 6phj by Molmil
Crystal structure of native glucagon in space group P213 at 1.99 A resolution
分子名称: Glucagon
著者Mroz, P.A, Gonzalez-Gutierrez, G, DiMarchi, R.D.
登録日2019-06-25
公開日2020-07-01
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.99 Å)
主引用文献High resolution X-ray structure of glucagon and selected stereo-inversed analogs in novel crystallographic packing arrangement.
To Be Published
6PHO
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BU of 6pho by Molmil
Crystal structure of glucagon analog with selenomethionine substitutions at position 1 and 27 in space group I41 at 1.42 A resolution
分子名称: Glucagon
著者Mroz, P.A, Gonzalez-Gutierrez, G, DiMarchi, R.D.
登録日2019-06-25
公開日2020-07-01
実験手法X-RAY DIFFRACTION (1.42 Å)
主引用文献High resolution X-ray structure of glucagon and selected stereo-inversed analogs in novel crystallographic packing arrangement.
To Be Published
6P0J
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BU of 6p0j by Molmil
Crystal structure of GDP-bound human RalA
分子名称: CALCIUM ION, GUANOSINE-5'-DIPHOSPHATE, Ras-related protein Ral-A
著者Bum-Erdene, K, Gonzalez-Gutierrez, G, Liu, D, Meroueh, S.O.
登録日2019-05-17
公開日2020-03-04
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.31 Å)
主引用文献Small-molecule covalent bond formation at tyrosine creates a binding site and inhibits activation of Ral GTPases.
Proc.Natl.Acad.Sci.USA, 117, 2020
6PHK
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BU of 6phk by Molmil
Crystal structure of glucagon analog with mono-stereoinversion at position 21 (D-Asp21) in space group I41 at 1.18 A resolution
分子名称: Glucagon
著者Mroz, P.A, Gonzalez-Gutierrez, G, DiMarchi, R.D.
登録日2019-06-25
公開日2020-07-01
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.18 Å)
主引用文献High resolution X-ray structure of glucagon and selected stereo-inversed analogs in novel crystallographic packing arrangement.
To Be Published
6PHP
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BU of 6php by Molmil
Crystal structure of glucagon analog with 4-bromo-phenylalanine substitutions at position 6 and 22 in space group I41 at 1.65 A resolution
分子名称: Glucagon
著者Mroz, P.A, Gonzalez-Gutierrez, G, DiMarchi, R.D.
登録日2019-06-25
公開日2020-07-01
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.65 Å)
主引用文献High resolution X-ray structure of glucagon and selected stereo-inversed analogs in novel crystallographic packing arrangement.
To Be Published
6P0K
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BU of 6p0k by Molmil
Crystal structure of GDP-bound human RalA in a covalent complex with aryl sulfonyl fluoride compounds.
分子名称: 4-[(6-chloropyridin-2-yl)sulfamoyl]benzene-1-sulfonic acid, CALCIUM ION, CHLORIDE ION, ...
著者Bum-Erdene, K, Gonzalez-Gutierrez, G, Liu, D, Ghozayel, M.K, Xu, D, Meroueh, S.O.
登録日2019-05-17
公開日2020-03-04
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.49 Å)
主引用文献Small-molecule covalent bond formation at tyrosine creates a binding site and inhibits activation of Ral GTPases.
Proc.Natl.Acad.Sci.USA, 117, 2020

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