5KUY
 
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4RQQ
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8EG6
 | | huCaspase-6 in complex with inhibitor 2a | | Descriptor: | (3R)-1-(ethanesulfonyl)-N-[4-(trifluoromethoxy)phenyl]piperidine-3-carboxamide, 1,2-ETHANEDIOL, CHLORIDE ION, ... | | Authors: | Zhao, Y, Fan, P, Liu, J, Wang, Y, Van Horn, K, Wang, D, Medina-Cleghorn, D, Lee, P, Bryant, C, Altobelli, C, Jaishankar, P, Ng, R.A, Ambrose, A.J, Tang, Y, Arkin, M.R, Renslo, A.R. | | Deposit date: | 2022-09-11 | | Release date: | 2023-05-10 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Engaging a Non-catalytic Cysteine Residue Drives Potent and Selective Inhibition of Caspase-6.
J.Am.Chem.Soc., 145, 2023
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8EG5
 | | huCaspase-6 in complex with inhibitor 3a | | Descriptor: | (3R,5S)-1-(ethanesulfonyl)-5-phenyl-N-[4-(trifluoromethoxy)phenyl]piperidine-3-carboxamide (bound form), 1,2-ETHANEDIOL, Caspase-6 subunit p11, ... | | Authors: | Zhao, Y, Fan, P, Liu, J, Wang, Y, Van Horn, K, Wang, D, Medina-Cleghorn, D, Lee, P, Bryant, C, Altobelli, C, Jaishankar, P, Ng, R.A, Ambrose, A.J, Tang, Y, Arkin, M.R, Renslo, A.R. | | Deposit date: | 2022-09-11 | | Release date: | 2023-05-10 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.14 Å) | | Cite: | Engaging a Non-catalytic Cysteine Residue Drives Potent and Selective Inhibition of Caspase-6.
J.Am.Chem.Soc., 145, 2023
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4G3K
 | | Crystal structure of a. aeolicus nlh1 gaf domain in an inactive state | | Descriptor: | Transcriptional regulator nlh1 | | Authors: | Wemmer, D.E, Batchelor, J.D, Wang, A, Lee, P, Doucleff, M. | | Deposit date: | 2012-07-14 | | Release date: | 2013-05-29 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (3.05 Å) | | Cite: | Structural mechanism of GAF-regulated delta(54) activators from Aquifex aeolicus
J.Mol.Biol., 425, 2013
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4G3W
 | | Crystal structure of a. aeolicus nlh1 gaf domain in an inactive state | | Descriptor: | Transcriptional regulator nlh1 | | Authors: | Batchelor, J.D, Wang, A, Lee, P, Doucleff, M, Wemmer, D.E. | | Deposit date: | 2012-07-15 | | Release date: | 2013-05-29 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Structural mechanism of GAF-regulated delta(54) activators from Aquifex aeolicus
J.Mol.Biol., 425, 2013
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4G3V
 | | Crystal structure of A. Aeolicus nlh2 gaf domain in an inactive state | | Descriptor: | CHLORIDE ION, Transcriptional regulator nlh2 | | Authors: | Batchelor, J.D, Lee, P, Wang, A, Doucleff, M, Wemmer, D.E. | | Deposit date: | 2012-07-15 | | Release date: | 2013-05-29 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structural mechanism of GAF-regulated delta(54) activators from Aquifex aeolicus
J.Mol.Biol., 425, 2013
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4NUG
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4NUJ
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3DKF
 | | Structure of MET receptor tyrosine kinase in complex with inhibitor SGX-523 | | Descriptor: | 6-{[6-(1-methyl-1H-pyrazol-4-yl)[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl}quinoline, CHLORIDE ION, Hepatocyte growth factor receptor | | Authors: | Hendle, J. | | Deposit date: | 2008-06-24 | | Release date: | 2009-07-07 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | SGX523 is an exquisitely selective, ATP-competitive inhibitor of the MET receptor tyrosine kinase with antitumor activity in vivo.
Mol.Cancer Ther., 8, 2009
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3DKC
 | | Structure of MET receptor tyrosine kinase in complex with ATP | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, CHLORIDE ION, Hepatocyte growth factor receptor, ... | | Authors: | Hendle, J. | | Deposit date: | 2008-06-24 | | Release date: | 2009-07-07 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.52 Å) | | Cite: | SGX523 is an exquisitely selective, ATP-competitive inhibitor of the MET receptor tyrosine kinase with antitumor activity in vivo.
Mol.Cancer Ther., 8, 2009
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3DKG
 | | Structure of Mutant(Y1248L) MET receptor tyrosine kinase in complex with inhibitor SGX-523 | | Descriptor: | 6-{[6-(1-methyl-1H-pyrazol-4-yl)[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl}quinoline, CHLORIDE ION, Hepatocyte growth factor receptor | | Authors: | Hendle, J. | | Deposit date: | 2008-06-24 | | Release date: | 2009-07-07 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.91 Å) | | Cite: | SGX523 is an exquisitely selective, ATP-competitive inhibitor of the MET receptor tyrosine kinase with antitumor activity in vivo.
Mol.Cancer Ther., 8, 2009
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5HZQ
 | | Crystal structure of cellular retinoic acid binding protein 2 (CRABP2)-aryl fluorosulfate covalent conjugate | | Descriptor: | 4'-[(3,6,9,12-tetraoxapentadec-14-yn-1-yl)oxy][1,1'-biphenyl]-4-yl sulfurofluoridate, Cellular retinoic acid-binding protein 2, GLYCEROL | | Authors: | Chen, W, Mortenson, D.E, Wilson, I.A, Kelly, J.W. | | Deposit date: | 2016-02-02 | | Release date: | 2016-06-01 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Arylfluorosulfates Inactivate Intracellular Lipid Binding Protein(s) through Chemoselective SuFEx Reaction with a Binding Site Tyr Residue.
J.Am.Chem.Soc., 138, 2016
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5WL2
 | | VH1-69 germline antibody with CDR H3 sequence of CR9114 | | Descriptor: | Germline-reverted light chain of CR9114, Heavy chain of VH1-69 germline antibody with CDR H3 sequence of CR9114 | | Authors: | Wilson, I.A, Lang, S. | | Deposit date: | 2017-07-25 | | Release date: | 2018-08-01 | | Last modified: | 2019-12-11 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Anti-idiotypic antibody K1-18 engages VH1-69 precursor and affinity-matured, anti-stem antibodies through mimicry of the HA stem.
To Be Published
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6P9S
 | | E.coli LpxA in complex with UDP-3-O-(R-3-hydroxymyristoyl)-GlcNAc and Compound 7 | | Descriptor: | Acyl-[acyl-carrier-protein]--UDP-N-acetylglucosamine O-acyltransferase, DIMETHYL SULFOXIDE, PHOSPHATE ION, ... | | Authors: | Ma, X, Shia, S, Ornelas, E. | | Deposit date: | 2019-06-10 | | Release date: | 2020-03-11 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Two Distinct Mechanisms of Inhibition of LpxA Acyltransferase Essential for Lipopolysaccharide Biosynthesis.
J.Am.Chem.Soc., 142, 2020
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6P9Q
 | | E.coli LpxA in complex with UDP-3-O-(R-3-hydroxymyristoyl)-GlcNAc and Compound 2 | | Descriptor: | Acyl-[acyl-carrier-protein]--UDP-N-acetylglucosamine O-acyltransferase, DIMETHYL SULFOXIDE, PHOSPHATE ION, ... | | Authors: | Ma, X, Shia, S, Ornelas, E. | | Deposit date: | 2019-06-10 | | Release date: | 2020-03-11 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Two Distinct Mechanisms of Inhibition of LpxA Acyltransferase Essential for Lipopolysaccharide Biosynthesis.
J.Am.Chem.Soc., 142, 2020
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6P9P
 | | E.coli LpxA in complex with Compound 1 | | Descriptor: | 3-[2-(4-methoxyphenyl)-2-oxoethyl]-5,5-diphenylimidazolidine-2,4-dione, Acyl-[acyl-carrier-protein]--UDP-N-acetylglucosamine O-acyltransferase, DIMETHYL SULFOXIDE, ... | | Authors: | Ma, X, Shia, S, Ornelas, E. | | Deposit date: | 2019-06-10 | | Release date: | 2020-03-11 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Two Distinct Mechanisms of Inhibition of LpxA Acyltransferase Essential for Lipopolysaccharide Biosynthesis.
J.Am.Chem.Soc., 142, 2020
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6P9R
 | | E.coli LpxA in complex with UDP-3-O-(R-3-hydroxymyristoyl)-GlcNAc and Compound 6 | | Descriptor: | Acyl-[acyl-carrier-protein]--UDP-N-acetylglucosamine O-acyltransferase, DIMETHYL SULFOXIDE, PHOSPHATE ION, ... | | Authors: | Ma, X, Shia, S, Ornelas, E. | | Deposit date: | 2019-06-10 | | Release date: | 2020-03-11 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Two Distinct Mechanisms of Inhibition of LpxA Acyltransferase Essential for Lipopolysaccharide Biosynthesis.
J.Am.Chem.Soc., 142, 2020
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6P9T
 | | E.coli LpxA in complex with UDP-3-O-(R-3-hydroxymyristoyl)-GlcNAc and Compound 8 | | Descriptor: | Acyl-[acyl-carrier-protein]--UDP-N-acetylglucosamine O-acyltransferase, DIMETHYL SULFOXIDE, PHOSPHATE ION, ... | | Authors: | Ma, X, Shia, S, Ornelas, E. | | Deposit date: | 2019-06-10 | | Release date: | 2020-03-11 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Two Distinct Mechanisms of Inhibition of LpxA Acyltransferase Essential for Lipopolysaccharide Biosynthesis.
J.Am.Chem.Soc., 142, 2020
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5BUI
 | | ERK2 complexed with 2-pyridiyl tetrahydroazaindazole | | Descriptor: | 3-(4-fluorophenyl)-5-(pyridin-2-yl)-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine, Mitogen-activated protein kinase 1, NICKEL (II) ION | | Authors: | Bellamacina, C.R, Shu, W, Bussiere, D.E, Bagdanoff, J.T. | | Deposit date: | 2015-06-03 | | Release date: | 2015-07-15 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.12 Å) | | Cite: | Ligand efficient tetrahydro-pyrazolopyridines as inhibitors of ERK2 kinase.
Bioorg.Med.Chem.Lett., 25, 2015
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5BVD
 | | Tetrahydropyrrolo-diazepenones as inhibitors of ERK2 kinase | | Descriptor: | 2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-7-[2-(tetrahydro-2H-pyran-4-ylamino)pyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1(2H)-one, Mitogen-activated protein kinase 1, SULFATE ION | | Authors: | Ma, X, Steven, S. | | Deposit date: | 2015-06-05 | | Release date: | 2015-09-09 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Tetrahydropyrrolo-diazepenones as inhibitors of ERK2 kinase.
Bioorg.Med.Chem.Lett., 25, 2015
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5BVE
 | | Tetrahydropyrrolo-diazepenones as inhibitors of ERK2 kinase | | Descriptor: | 2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-8-[2-(tetrahydro-2H-pyran-4-ylamino)pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepin-1-one, Mitogen-activated protein kinase 1, SULFATE ION | | Authors: | Ma, X, Steven, S. | | Deposit date: | 2015-06-05 | | Release date: | 2015-09-09 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Tetrahydropyrrolo-diazepenones as inhibitors of ERK2 kinase.
Bioorg.Med.Chem.Lett., 25, 2015
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5BUE
 | | ERK2 complexed with N-benzylpyridone tetrahydroazaindazole | | Descriptor: | 1-benzyl-4-[3-(pyridin-4-yl)-2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]pyridin-2(1H)-one, Mitogen-activated protein kinase 1, NICKEL (II) ION | | Authors: | Bellamacina, C.R, Shu, W, Bussiere, D.E, Bagdanoff, J.T. | | Deposit date: | 2015-06-03 | | Release date: | 2015-07-15 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Ligand efficient tetrahydro-pyrazolopyridines as inhibitors of ERK2 kinase.
Bioorg.Med.Chem.Lett., 25, 2015
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5BUJ
 | | ERK2 complexed with a N-H tetrahydroazaindazole | | Descriptor: | 4-[3-(pyridin-4-yl)-2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]pyridin-2(1H)-one, Mitogen-activated protein kinase 1 | | Authors: | Bellamacina, C.R, Shu, W, Bussiere, D.E, Bagdanoff, J.T. | | Deposit date: | 2015-06-03 | | Release date: | 2015-07-15 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Ligand efficient tetrahydro-pyrazolopyridines as inhibitors of ERK2 kinase.
Bioorg.Med.Chem.Lett., 25, 2015
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5BVF
 | | Tetrahydropyrrolo-diazepenones as inhibitors of ERK2 kinase | | Descriptor: | 2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-8-(2-{[(1S,3R)-3-hydroxycyclopentyl]amino}pyrimidin-4-yl)-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepin-1-one, Mitogen-activated protein kinase 1, SULFATE ION | | Authors: | Ma, X, Steven, S. | | Deposit date: | 2015-06-05 | | Release date: | 2015-09-09 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Tetrahydropyrrolo-diazepenones as inhibitors of ERK2 kinase.
Bioorg.Med.Chem.Lett., 25, 2015
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