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1O07
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BU of 1o07 by Molmil
Crystal Structure of the complex between Q120L/Y150E mutant of AmpC and a beta-lactam inhibitor (MXG)
Descriptor: 2-(1-{2-[4-(2-ACETYLAMINO-PROPIONYLAMINO)-4-CARBOXY-BUTYRYLAMINO]-6-AMINO-HEXANOYLAMINO}-2-OXO-ETHYL)-5-METHYLENE-5,6-DIHYDRO-2H-[1,3]THIAZINE-4-CARBOXYLIC ACID, Beta-lactamase, POTASSIUM ION
Authors:Meroueh, S.O, Minasov, G, Lee, W, Shoichet, B.K, Mobashery, S.
Deposit date:2003-02-20
Release date:2003-08-26
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (1.71 Å)
Cite:Structural Aspects for Evolution of beta-Lactamases from Penicillin-Binding Proteins
J.Am.Chem.Soc., 125, 2003
1XKZ
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BU of 1xkz by Molmil
Crystal structure of the acylated beta-lactam sensor domain of Blar1 from S. aureus
Descriptor: 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ACYLATED CEFTAZIDIME, Regulatory protein blaR1, ...
Authors:Birck, C, Cha, J.Y, Cross, J, Schulze-Briese, C, Meroueh, S.O, Schlegel, H.B, Mobashery, S, Samama, J.-P.
Deposit date:2004-09-30
Release date:2004-11-30
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:X-ray crystal structure of the acylated beta-lactam sensor domain of BlaR1 from Staphylococcus aureus and the mechanism of receptor activation for signal transduction
J.Am.Chem.Soc., 126, 2004
6E5G
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BU of 6e5g by Molmil
Crystal structure of human TEAD2-Yap binding domain covalently bound to an allosteric regulator
Descriptor: 1-(2-{[3-(trifluoromethyl)phenyl]amino}phenyl)ethan-1-one, Transcriptional enhancer factor TEF-4
Authors:Bum-Erdene, K, Gonzalez-Gutierrez, G, Meroueh, S.O.
Deposit date:2018-07-20
Release date:2019-01-09
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.43 Å)
Cite:Small-Molecule Covalent Modification of Conserved Cysteine Leads to Allosteric Inhibition of the TEAD⋅Yap Protein-Protein Interaction.
Cell Chem Biol, 26, 2019
8FMJ
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BU of 8fmj by Molmil
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
8FMK
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BU of 8fmk by Molmil
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
8FMI
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BU of 8fmi by Molmil
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
2F4S
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BU of 2f4s by Molmil
A-site RNA in complex with neamine
Descriptor: (1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranoside, 5'-R(P*GP*CP*GP*UP*CP*AP*CP*AP*CP*CP*GP*GP*UP*GP*AP*AP*GP*UP*CP*GP*C)-3'
Authors:Murray, J.B, Meroueh, S.O, Russell, R.J, Lentzen, G, Haddad, J, Mobashery, S.
Deposit date:2005-11-24
Release date:2006-05-02
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Interactions of designer antibiotics and the bacterial ribosomal aminoacyl-tRNA site
Chem.Biol., 13, 2006
2F4T
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BU of 2f4t by Molmil
Asite RNA + designer antibiotic
Descriptor: (2R)-4-AMINO-N-{(1R,2S,3R,4R,5S)-5-AMINO-2-{2-[(2-AMINOETHYL)AMINO]ETHOXY}-4-[(2,6-DIAMINO-2,6-DIDEOXY-ALPHA-D-GLUCOPYRANOSYL)OXY]-3-HYDROXYCYCLOHEXYL}-2-HYDROXYBUTANAMIDE, 5'-R(*GP*CP*GP*UP*CP*AP*CP*AP*CP*CP*GP*GP*UP*GP*AP*AP*GP*UP*CP*GP*C)-3', 5'-R(*UP*UP*GP*CP*GP*UP*CP*AP*CP*AP*CP*CP*GP*GP*UP*GP*AP*AP*GP*UP*CP*GP*C)-3'
Authors:Murray, J.B, Meroueh, S.O, Russell, R.J, Lentzen, G, Haddad, J, Mobashery, S.
Deposit date:2005-11-24
Release date:2006-05-02
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (3 Å)
Cite:Interactions of designer antibiotics and the bacterial ribosomal aminoacyl-tRNA site
Chem.Biol., 13, 2006
2F4U
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BU of 2f4u by Molmil
Asite RNA + designer antibiotic
Descriptor: (2R)-4-AMINO-N-((1R,2S,3R,4R,5S)-5-AMINO-4-[(2-AMINO-2-DEOXY-ALPHA-D-GLUCOPYRANOSYL)OXY]-2-{2-[(3-AMINOPROPYL)AMINO]ETHOXY}-3-HYDROXYCYCLOHEXYL)-2-HYDROXYBUTANAMIDE, 5'-R(*GP*CP*GP*UP*CP*AP*CP*AP*CP*CP*GP*GP*UP*GP*AP*AP*GP*UP*CP*GP*C)-3'
Authors:Murray, J.B, Meroueh, S.O, Russell, R.J, Lentzen, G, Haddad, J, Mobashery, S.
Deposit date:2005-11-24
Release date:2006-05-02
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Interactions of designer antibiotics and the bacterial ribosomal aminoacyl-tRNA site
Chem.Biol., 13, 2006
2F4V
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BU of 2f4v by Molmil
30S ribosome + designer antibiotic
Descriptor: (2R)-4-AMINO-N-{(1R,2S,3R,4R,5S)-5-AMINO-2-{2-[(2-AMINOETHYL)AMINO]ETHOXY}-4-[(2,6-DIAMINO-2,6-DIDEOXY-ALPHA-D-GLUCOPYRANOSYL)OXY]-3-HYDROXYCYCLOHEXYL}-2-HYDROXYBUTANAMIDE, (2S,4S,4AR,5AS,6S,11R,11AS,12R,12AR)-7-CHLORO-4-(DIMETHYLAMINO)-6,10,11,12-TETRAHYDROXY-1,3-DIOXO-1,2,3,4,4A,5,5A,6,11,11A,12,12A-DODECAHYDROTETRACENE-2-CARBOXAMIDE, 16S ribosomal RNA, ...
Authors:Murray, J.B, Meroueh, S.O, Russell, R.J, Lentzen, G, Haddad, J, Mobashery, S.
Deposit date:2005-11-24
Release date:2006-07-04
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (3.8 Å)
Cite:Interactions of designer antibiotics and the bacterial ribosome aminoacyl-tRNA site
Chem.Biol., 13, 2006
7T2K
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BU of 7t2k by Molmil
Crystal Structure of TEAD2 in a covalent complex with TED-661
Descriptor: 4-[2-(trifluoromethyl)anilino]-1,3-dihydro-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 (2.34 Å)
Cite: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
Descriptor: 4-[3-(trifluoromethyl)anilino]-1,3-dihydro-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 (2.7 Å)
Cite:Small-Molecule Cyanamide Pan-TEAD·YAP1 Covalent Antagonists.
J.Med.Chem., 66, 2023
7T2L
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BU of 7t2l by Molmil
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
7T2M
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BU of 7t2m by Molmil
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
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.
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
6P0O
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BU of 6p0o by Molmil
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, 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 (1.54 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
6P0N
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BU of 6p0n by Molmil
Crystal structure of GDP-bound human RalA in a covalent complex with aryl sulfonyl fluoride compounds.
Descriptor: 4-[(6-fluoropyridin-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 (1.63 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
6P0J
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BU of 6p0j by Molmil
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
6P0M
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BU of 6p0m by Molmil
Crystal structure of GDP-bound human RalA in a covalent complex with aryl sulfonyl fluoride compounds.
Descriptor: 4-[(3-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 (1.5 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
6P0I
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BU of 6p0i by Molmil
Crystal structure of GDP-bound human RalA in a covalent complex with aryl sulfonyl fluoride compounds.
Descriptor: 1,2-ETHANEDIOL, 4-[(5-methoxypyridin-3-yl)sulfamoyl]benzene-1-sulfonic acid, ACETATE 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 (1.18 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
6P0L
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BU of 6p0l by Molmil
Crystal structure of GDP-bound human RalA in a covalent complex with aryl sulfonyl fluoride compounds.
Descriptor: 4-[(2-methoxypyridin-3-yl)sulfamoyl]benzene-1-sulfonic acid, CALCIUM ION, GUANOSINE-5'-DIPHOSPHATE, ...
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 (1.3 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
8FJI
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BU of 8fji by Molmil
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
8FJH
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BU of 8fjh by Molmil
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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