8FMJ
 
 | | Crystal structure of human KRAS in space group R32 | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | | Authors: | Brenner, R, Landgraf, A, Gonzalez-Gutierrez, G, Bum-Erdene, K, Meroueh, S.O. | | Deposit date: | 2022-12-23 | | Release date: | 2023-11-22 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.33 Å) | | Cite: | Crystal Packing Reveals a Potential Autoinhibited KRAS Dimer Interface and a Strategy for Small-Molecule Inhibition of RAS Signaling.
Biochemistry, 62, 2023
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8FMI
 | | Crystal structure of human KRAS at 1.12 A | | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, Isoform 2B of GTPase KRas, MAGNESIUM ION | | Authors: | Brenner, R, Landgraf, A, Gonzalez-Gutierrez, G, Bum-Erdene, K, Meroueh, S.O. | | Deposit date: | 2022-12-23 | | Release date: | 2023-11-29 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.12 Å) | | Cite: | Crystal Packing Reveals a Potential Autoinhibited KRAS Dimer Interface and a Strategy for Small-Molecule Inhibition of RAS Signaling.
Biochemistry, 62, 2023
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8FMK
 | | Crystal structure of human KRAS with extended switch I loop | | Descriptor: | CHLORIDE ION, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Brenner, R, Landgraf, A, Gonzalez-Gutierrez, G, Bum-Erdene, K, Meroueh, S.O. | | Deposit date: | 2022-12-23 | | Release date: | 2023-11-22 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | Crystal Packing Reveals a Potential Autoinhibited KRAS Dimer Interface and a Strategy for Small-Molecule Inhibition of RAS Signaling.
Biochemistry, 62, 2023
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8FJH
 | | Crystal structure of RalA in a covalent complex with SOF-531 | | Descriptor: | 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, ... | | Authors: | Landgraf, A.D, Yeh, I.-J, Bum-Erdene, K, Gonzalez-Gutierrez, G, Meroueh, S. | | Deposit date: | 2022-12-19 | | Release date: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | Exploring Covalent Bond Formation at Tyr-82 for Inhibition of Ral GTPase Activation.
Chemmedchem, 18, 2023
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8FJI
 | | Crystal structure of RalA in a covalent complex with SOF-367 | | Descriptor: | 8-[fluoro(dihydroxy)-lambda~4~-sulfanyl]-N-(2-methoxypyridin-3-yl)-2,3-dihydro-1,4-benzodioxine-5-sulfonamide, CALCIUM ION, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Landgraf, A.D, Yeh, I.-J, Bum-Erdene, K, Gonzalez-Gutierrez, G, Meroueh, S. | | Deposit date: | 2022-12-19 | | Release date: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | Exploring Covalent Bond Formation at Tyr-82 for Inhibition of Ral GTPase Activation.
Chemmedchem, 18, 2023
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6CDA
 | | Crystal structure of L34A CzrA in the Zn(II)bound state | | Descriptor: | ArsR family transcriptional regulator, CHLORIDE ION, GLYCEROL, ... | | Authors: | Capdevila, D.A, Gonzalez-Gutierrez, G, Giedroc, D.P. | | Deposit date: | 2018-02-08 | | Release date: | 2018-07-11 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Functional Role of Solvent Entropy and Conformational Entropy of Metal Binding in a Dynamically Driven Allosteric System.
J. Am. Chem. Soc., 140, 2018
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6ECS
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7TXL
 | | Crystal structure of EgtU solute binding domain from Streptococcus pneumoniae D39 in complex with L-ergothioneine | | Descriptor: | 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 | | Authors: | Zhang, Y, Gonzalez-Gutierrez, G, Giedroc, D.P. | | Deposit date: | 2022-02-09 | | Release date: | 2022-12-21 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.44 Å) | | Cite: | Discovery and structure of a widespread bacterial ABC transporter specific for ergothioneine.
Nat Commun, 13, 2022
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7TXK
 | | Crystal structure of EgtU solute binding domain from Streptococcus pneumoniae D39 in complex with L-ergothioneine | | Descriptor: | 1,2-ETHANEDIOL, Choline transporter (Glycine betaine transport system permease protein), SULFATE ION, ... | | Authors: | Zhang, Y, Gonzalez-Gutierrez, G, Giedroc, D.P. | | Deposit date: | 2022-02-09 | | Release date: | 2022-12-21 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Discovery and structure of a widespread bacterial ABC transporter specific for ergothioneine.
Nat Commun, 13, 2022
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6O8O
 | | Crystal Structure of C9S disulfide state of Sulfide-responsive transcriptional repressor (SqrR) from Rhodobacter capsulatus. | | Descriptor: | CHLORIDE ION, SULFATE ION, Transcriptional regulator, ... | | Authors: | Capdevila, D.A, Gonzalez-Gutierrez, G, Giedroc, D.P. | | Deposit date: | 2019-03-11 | | Release date: | 2020-04-01 | | Last modified: | 2020-12-30 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structural basis for persulfide-sensing specificity in a transcriptional regulator.
Nat.Chem.Biol., 17, 2021
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6O8M
 | | Crystal Structure of C9S apo Sulfide-responsive transcriptional repressor (SqrR) from Rhodobacter capsulated bound to diamide (tetramethylazodicarboxamide). | | Descriptor: | N~1~,N~1~,N~2~,N~2~-tetramethylhydrazine-1,2-dicarboxamide, Transcriptional regulator, ArsR family | | Authors: | Capdevila, D.A, Gonzalez-Gutierrez, G, Giedroc, D.P. | | Deposit date: | 2019-03-11 | | Release date: | 2020-04-01 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.46 Å) | | Cite: | Structural basis for persulfide-sensing specificity in a transcriptional regulator.
Nat.Chem.Biol., 17, 2021
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6O8L
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6O8N
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6O8K
 | | Crystal Structure of apo and reduced Sulfide-responsive transcriptional repressor (SqrR) from Rhodobacter capsulatus. | | Descriptor: | GLYCEROL, SULFATE ION, Transcriptional regulator, ... | | Authors: | Capdevila, D.A, Gonzalez-Gutierrez, G, Giedroc, D.P. | | Deposit date: | 2019-03-11 | | Release date: | 2020-04-01 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.12 Å) | | Cite: | Structural basis for persulfide-sensing specificity in a transcriptional regulator.
Nat.Chem.Biol., 17, 2021
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7T2L
 | | Crystal Structure of TEAD2 in a covalent complex with TED-662 | | Descriptor: | (3aR,4R,7aS)-4-[3-(trifluoromethyl)anilino]octahydro-2H-isoindole-2-carbonitrile, Transcriptional enhancer factor TEF-4 | | Authors: | Bum-Erdene, K, Gonzalez-Gutierrez, G, Meroueh, S.O. | | Deposit date: | 2021-12-05 | | Release date: | 2023-06-14 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Small-Molecule Cyanamide Pan-TEAD·YAP1 Covalent Antagonists.
J.Med.Chem., 66, 2023
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7T2K
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7T2J
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7T2M
 | | Crystal Structure of TEAD2 in a covalent complex with TED-664 | | Descriptor: | (3aR,4R,7aS)-4-[2-(trifluoromethyl)anilino]octahydro-2H-isoindole-2-carbonitrile, Transcriptional enhancer factor TEF-4 | | Authors: | Bum-Erdene, K, Gonzalez-Gutierrez, G, Meroueh, S.O. | | Deposit date: | 2021-12-05 | | Release date: | 2023-06-14 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.81 Å) | | Cite: | Small-Molecule Cyanamide Pan-TEAD·YAP1 Covalent Antagonists.
J.Med.Chem., 66, 2023
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7V0F
 | | Structure of 6-carboxy-5,6,7,8-tetrahydropterin synthase paralog QueD2 from Acinetobacter baumannii | | Descriptor: | 1,2-ETHANEDIOL, 6-carboxy-5,6,7,8-tetrahydropterin synthase, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Jordan, M.R, Gonzalez-Gutierrez, G, Giedroc, D.P. | | Deposit date: | 2022-05-10 | | Release date: | 2022-12-07 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Metal retention and replacement in QueD2 protect queuosine-tRNA biosynthesis in metal-starved Acinetobacter baumannii.
Proc.Natl.Acad.Sci.USA, 119, 2022
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6PHJ
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6PHO
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6P0J
 | | Crystal structure of GDP-bound human RalA | | Descriptor: | CALCIUM ION, GUANOSINE-5'-DIPHOSPHATE, Ras-related protein Ral-A | | Authors: | Bum-Erdene, K, Gonzalez-Gutierrez, G, Liu, D, Meroueh, S.O. | | Deposit date: | 2019-05-17 | | Release date: | 2020-03-04 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.31 Å) | | Cite: | 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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6PHK
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6PHP
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6P0K
 | | Crystal structure of GDP-bound human RalA in a covalent complex with aryl sulfonyl fluoride compounds. | | Descriptor: | 4-[(6-chloropyridin-2-yl)sulfamoyl]benzene-1-sulfonic acid, CALCIUM ION, CHLORIDE ION, ... | | Authors: | Bum-Erdene, K, Gonzalez-Gutierrez, G, Liu, D, Ghozayel, M.K, Xu, D, Meroueh, S.O. | | Deposit date: | 2019-05-17 | | Release date: | 2020-03-04 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.49 Å) | | Cite: | 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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