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4XKL
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CRYSTAL STRUCTURE OF NDP52 ZF2 IN COMPLEX WITH MONO-UBIQUITIN
Descriptor:Ubiquitin, Calcium-binding and coiled-coil domain-containing protein 2, GLYCEROL, ...
Authors:Xie, X., Li, F., Wang, Y., Lin, Z., Chen, X., Liu, J., Pan, L.
Deposit date:2015-01-12
Release date:2015-11-11
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Molecular basis of ubiquitin recognition by the autophagy receptor CALCOCO2
Autophagy, 11, 2015
1JNK
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THE C-JUN N-TERMINAL KINASE (JNK3S) COMPLEXED WITH MGAMP-PNP
Descriptor:C-JUN N-TERMINAL KINASE, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER
Authors:Xie, X., Su, M.S.-S.
Deposit date:1998-06-03
Release date:1999-06-08
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Crystal structure of JNK3: a kinase implicated in neuronal apoptosis.
Structure, 6, 1998
1JUO
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CRYSTAL STRUCTURE OF CALCIUM-FREE HUMAN SORCIN: A MEMBER OF THE PENTA-EF-HAND PROTEIN FAMILY
Descriptor:sorcin
Authors:Xie, X.
Deposit date:2001-08-24
Release date:2002-01-30
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Crystal structure of calcium-free human sorcin: a member of the penta-EF-hand protein family.
Protein Sci., 10, 2001
1TAF
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DROSOPHILA TBP ASSOCIATED FACTORS DTAFII42/DTAFII62 HETEROTETRAMER
Descriptor:TFIID TBP ASSOCIATED FACTOR 42, TFIID TBP ASSOCIATED FACTOR 62, ZINC ION
Authors:Xie, X., Kokubo, T., Cohen, S.L., Mirza, U.A., Hoffmann, A., Chait, B.T., Roeder, R.G., Nakatani, Y., Burley, S.K.
Deposit date:1996-06-01
Release date:1996-12-07
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structural similarity between TAFs and the heterotetrameric core of the histone octamer.
Nature, 380, 1996
1TKQ
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SOLUTION STRUCTURE OF A LINKED UNSYMMETRIC GRAMICIDIN IN A MEMBRANE-ISOELECTRICAL SOLVENTS MIXTURE IN THE PRESENCE OF CSCL
Descriptor:MINI-GRAMICIDIN A, GRAMICIDIN A, SUCCINIC ACID
Authors:Xie, X., Al-Momani, L., Bockelmann, D., Griesinger, C., Koert, U.
Deposit date:2004-06-09
Release date:2004-07-13
Last modified:2012-12-12
Method:SOLUTION NMR
Cite:An Asymmetric Ion Channel Derived from Gramicidin A. Synthesis, Function and NMR Structure.
FEBS J., 272, 2005
5SUN
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IDH1 R132H IN COMPLEX WITH IDH146
Descriptor:Isocitrate dehydrogenase [NADP] cytoplasmic, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, 3-benzyl-N-[3-(dimethylsulfamoyl)phenyl]-4-oxo-3,4-dihydrophthalazine-1-carboxamide, ...
Authors:Xie, X., Kulathila, R.
Deposit date:2016-08-03
Release date:2017-02-08
Last modified:2017-03-22
Method:X-RAY DIFFRACTION (2.477 Å)
Cite:Allosteric Mutant IDH1 Inhibitors Reveal Mechanisms for IDH1 Mutant and Isoform Selectivity.
Structure, 25, 2017
5SVF
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IDH1 R132H IN COMPLEX WITH IDH125
Descriptor:Isocitrate dehydrogenase [NADP] cytoplasmic, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, (4S)-3-(2-{[(1S)-1-phenylethyl]amino}pyrimidin-4-yl)-4-(propan-2-yl)-1,3-oxazolidin-2-one, ...
Authors:Xie, X., Kulathila, R.
Deposit date:2016-08-05
Release date:2017-02-08
Last modified:2017-03-22
Method:X-RAY DIFFRACTION (2.34 Å)
Cite:Allosteric Mutant IDH1 Inhibitors Reveal Mechanisms for IDH1 Mutant and Isoform Selectivity.
Structure, 25, 2017
5SVN
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STRUCTURE OF IDH2 MUTANT R172K
Descriptor:Isocitrate dehydrogenase [NADP], mitochondrial, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ...
Authors:Xie, X., Kulathila, R.
Deposit date:2016-08-06
Release date:2017-02-08
Last modified:2017-03-22
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Allosteric Mutant IDH1 Inhibitors Reveal Mechanisms for IDH1 Mutant and Isoform Selectivity.
Structure, 25, 2017
5SVO
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STRUCTURE OF IDH2 MUTANT R140Q
Descriptor:Isocitrate dehydrogenase [NADP], mitochondrial, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ...
Authors:Xie, X., Kulathila, R.
Deposit date:2016-08-06
Release date:2017-02-08
Last modified:2017-03-22
Method:X-RAY DIFFRACTION (1.87 Å)
Cite:Allosteric Mutant IDH1 Inhibitors Reveal Mechanisms for IDH1 Mutant and Isoform Selectivity.
Structure, 25, 2017
5TF9
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CRYSTAL STRUCTURE OF WNK1 IN COMPLEX WITH MN2+AMPPNP AND WNK476
Descriptor:Serine/threonine-protein kinase WNK1, {2-[(4-chlorophenyl)methoxy]phenyl}{5-[2-(methylamino)-1,3-thiazol-4-yl]-2,3-dihydro-1H-indol-1-yl}methanone, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, ...
Authors:Xie, X., Gunawan, J.
Deposit date:2016-09-24
Release date:2016-10-19
Last modified:2016-12-28
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Discovery and Characterization of Allosteric WNK Kinase Inhibitors.
ACS Chem. Biol., 11, 2016
3SUZ
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CRYSTAL STRUCTURE OF RAT MINT2 PPC
Descriptor:Amyloid beta A4 precursor protein-binding family A member 2
Authors:Shen, Y., Long, J., Yan, X., Xie, X.
Deposit date:2011-07-11
Release date:2012-07-11
Last modified:2017-11-08
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Open-closed motion of Mint2 regulates APP metabolism
J Mol Cell Biol, 5, 2013
3SV1
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CRYSTAL STRUCTURE OF APP PEPTIDE BOUND RAT MINT2 PARM
Descriptor:Amyloid beta A4 precursor protein-binding family A member 2, Amyloid beta A4 protein
Authors:Shen, Y., Long, J., Yan, X., Xie, X.
Deposit date:2011-07-12
Release date:2012-07-11
Last modified:2017-11-08
Method:X-RAY DIFFRACTION (3.3 Å)
Cite:Open-closed motion of Mint2 regulates APP metabolism
J Mol Cell Biol, 5, 2013
2MXP
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SOLUTION STRUCTURE OF NDP52 UBIQUITIN-BINDING ZINC FINGER
Descriptor:Calcium-binding and coiled-coil domain-containing protein 2, ZINC ION
Authors:Pan, L., Xie, X.
Deposit date:2015-01-12
Release date:2015-11-11
Method:SOLUTION NMR
Cite:Molecular basis of ubiquitin recognition by the autophagy receptor CALCOCO2
Autophagy, 11, 2015
1PME
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STRUCTURE OF PENTA MUTANT HUMAN ERK2 MAP KINASE COMPLEXED WITH A SPECIFIC INHIBITOR OF HUMAN P38 MAP KINASE
Descriptor:ERK2, SULFATE ION, 4-[5-(4-FLUORO-PHENYL)-2-(4-METHANESULFINYL-PHENYL)-3H-IMIDAZOL-4-YL]-PYRIDINE
Authors:Xie, X.
Deposit date:1998-06-08
Release date:1999-06-08
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:A single amino acid substitution makes ERK2 susceptible to pyridinyl imidazole inhibitors of p38 MAP kinase.
Protein Sci., 7, 1998
1SCM
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STRUCTURE OF THE REGULATORY DOMAIN OF SCALLOP MYOSIN AT 2.8 ANGSTROMS RESOLUTION
Descriptor:MYOSIN HEAVY CHAIN, MYOSIN REGULATORY LIGHT CHAIN, MYOSIN ESSENTIAL LIGHT CHAIN, ...
Authors:Cohen, C., Xie, X.
Deposit date:1994-01-06
Release date:1994-04-30
Last modified:2018-04-04
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Structure of the regulatory domain of scallop myosin at 2.8 A resolution.
Nature, 368, 1994
2OJG
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CRYSTAL STRUCTURE OF ERK2 IN COMPLEX WITH N,N-DIMETHYL-4-(4-PHENYL-1H-PYRAZOL-3-YL)-1H-PYRROLE-2-CARBOXAMIDE
Descriptor:Mitogen-activated protein kinase 1, SULFATE ION, N,N-DIMETHYL-4-(4-PHENYL-1H-PYRAZOL-3-YL)-1H-PYRROLE-2-CARBOXAMIDE
Authors:Xie, X., Jacobs, M.D.
Deposit date:2007-01-12
Release date:2007-02-06
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:Flipped Out: Structure-Guided Design of Selective Pyrazolylpyrrole ERK Inhibitors.
J.Med.Chem., 50, 2007
2OJI
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CRYSTAL STRUCTURE OF ERK2 IN COMPLEX WITH N-BENZYL-4-(4-(3-CHLOROPHENYL)-1H-PYRAZOL-3-YL)-1H-PYRROLE-2-CARBOXAMIDE
Descriptor:Mitogen-activated protein kinase 1, SULFATE ION, N-BENZYL-4-[4-(3-CHLOROPHENYL)-1H-PYRAZOL-3-YL]-1H-PYRROLE-2-CARBOXAMIDE
Authors:Xie, X., Jacobs, M.D.
Deposit date:2007-01-12
Release date:2007-02-06
Last modified:2017-10-18
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Flipped Out: Structure-Guided Design of Selective Pyrazolylpyrrole ERK Inhibitors.
J.Med.Chem., 50, 2007
2OJJ
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CRYSTAL STRUCTURE OF ERK2 IN COMPLEX WITH (S)-N-(1-(3-CHLORO-4-FLUOROPHENYL)-2-HYDROXYETHYL)-4-(4-(3-CHLOROPHENYL)-1H-PYRAZOL-3-YL)-1H-PYRROLE-2-CARBOXAMIDE
Descriptor:Mitogen-activated protein kinase 1, SULFATE ION, (S)-N-(1-(3-CHLORO-4-FLUOROPHENYL)-2-HYDROXYETHYL)-4-(4-(3-CHLOROPHENYL)-1H-PYRAZOL-3-YL)-1H-PYRROLE-2-CARBOXAMIDE
Authors:Xie, X., Jacobs, M.D.
Deposit date:2007-01-12
Release date:2007-02-06
Last modified:2017-10-18
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Flipped Out: Structure-Guided Design of Selective Pyrazolylpyrrole ERK Inhibitors.
J.Med.Chem., 50, 2007
2OK1
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CRYSTAL STRUCTURE OF JNK3 BOUND TO N-BENZYL-4-(4-(3-CHLOROPHENYL)-1H-PYRAZOL-3-YL)-1H-PYRROLE-2-CARBOXAMIDE
Descriptor:Mitogen-activated protein kinase 10, N-BENZYL-4-[4-(3-CHLOROPHENYL)-1H-PYRAZOL-3-YL]-1H-PYRROLE-2-CARBOXAMIDE
Authors:Xie, X., Jacobs, M.D.
Deposit date:2007-01-15
Release date:2007-02-06
Last modified:2017-10-18
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Flipped Out: Structure-Guided Design of Selective Pyrazolylpyrrole ERK Inhibitors.
J.Med.Chem., 50, 2007
3G90
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JNK-3 BOUND TO (Z)-5-FLUORO-1-((6-FLUORO-4H-BENZO[D][1,3]DIOXIN-8-YL)METHYL)-3-(HYDROXYIMINO)INDOLIN-2-ONE
Descriptor:Mitogen-activated protein kinase 10, (3E)-5-fluoro-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-1H-indole-2,3-dione 3-oxime
Authors:Xie, X., Jacobs, M.D.
Deposit date:2009-02-12
Release date:2009-02-24
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Structure-based design and parallel synthesis of N-benzyl isatin oximes as JNK3 MAP kinase inhibitors.
Bioorg.Med.Chem.Lett., 19, 2009
4IEH
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CRYSTAL STRUCTURE OF HUMAN BCL-2 IN COMPLEX WITH A SMALL MOLECULE INHIBITOR TARGETING BCL-2 BH3 DOMAIN INTERACTIONS
Descriptor:Apoptosis regulator Bcl-2, Bcl-2-like protein 1 chimera, N-(6-{4-[(4'-chlorobiphenyl-2-yl)methyl]piperazin-1-yl}-1,1-dioxido-1,2-benzothiazol-3-yl)-4-{[(2R)-4-(dimethylamino)-1-(phenylsulfanyl)butan-2-yl]amino}-3-nitrobenzenesulfonamide
Authors:Xie, X., Kulathila, R.
Deposit date:2012-12-13
Release date:2013-07-10
Last modified:2017-07-26
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:The role of the acidity of N-heteroaryl sulfonamides as inhibitors of bcl-2 family protein-protein interactions.
ACS Med Chem Lett, 4, 2013
5TQH
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IDH1 R132H MUTANT IN COMPLEX WITH IDH889
Descriptor:Isocitrate dehydrogenase [NADP] cytoplasmic, CITRATE ANION, (4S)-3-[2-({(1S)-1-[5-(4-fluoro-3-methylphenyl)pyrimidin-2-yl]ethyl}amino)pyrimidin-4-yl]-4-(propan-2-yl)-1,3-oxazolidin-2-one, ...
Authors:Xie, X., Kulathila, R.
Deposit date:2016-10-24
Release date:2017-01-25
Last modified:2017-03-01
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Optimization of 3-Pyrimidin-4-yl-oxazolidin-2-ones as Allosteric and Mutant Specific Inhibitors of IDH1.
ACS Med Chem Lett, 8, 2017
5WDY
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CRYSTAL STRUCTURE OF WNK1 IN COMPLEX WITH 1-CYCLOHEXYL-N-({6-FLUORO-1-[2-(3-METHOXYPHENYL)PYRIDIN-4-YL]-1H-INDOL-3-YL}METHYL)METHANAMINE (COMPOUND 6)
Descriptor:Serine/threonine-protein kinase WNK1, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, 1-cyclohexyl-N-({6-fluoro-1-[2-(3-methoxyphenyl)pyridin-4-yl]-1H-indol-3-yl}methyl)methanamine, ...
Authors:Xie, X., Kohls, D.
Deposit date:2017-07-06
Release date:2017-08-16
Last modified:2017-09-06
Method:X-RAY DIFFRACTION (2.458 Å)
Cite:Optimization of Allosteric With-No-Lysine (WNK) Kinase Inhibitors and Efficacy in Rodent Hypertension Models.
J. Med. Chem., 60, 2017
5WE8
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CRYSTAL STRUCTURE OF WNK1 IN COMPLEX WITH N-{(3R)-1-[(4-CHLOROPHENYL)METHYL]PYRROLIDIN-3-YL}-2-(3-METHOXYPHENYL)-N-METHYLQUINOLINE-4-CARBOXAMIDE (COMPOUND 8)
Descriptor:Serine/threonine-protein kinase WNK1, MANGANESE (II) ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, ...
Authors:Xie, X., Kohls, D.
Deposit date:2017-07-07
Release date:2017-08-16
Last modified:2017-09-06
Method:X-RAY DIFFRACTION (2.006 Å)
Cite:Optimization of Allosteric With-No-Lysine (WNK) Kinase Inhibitors and Efficacy in Rodent Hypertension Models.
J. Med. Chem., 60, 2017
6B0Z
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IDH1 R132H MUTANT IN COMPLEX WITH IDH305
Descriptor:Isocitrate dehydrogenase [NADP] cytoplasmic, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, (4R)-4-[(1S)-1-fluoroethyl]-3-[2-({(1S)-1-[4-methyl-2'-(trifluoromethyl)[3,4'-bipyridin]-6-yl]ethyl}amino)pyrimidin-4-yl]-1,3-oxazolidin-2-one, ...
Authors:Xie, X., Kulathila, R.
Deposit date:2017-09-15
Release date:2017-11-08
Method:X-RAY DIFFRACTION (2.334 Å)
Cite:Discovery and Evaluation of Clinical Candidate IDH305, a Brain Penetrant Mutant IDH1 Inhibitor.
ACS Med Chem Lett, 8, 2017