Author results

9NSE
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BOVINE ENDOTHELIAL NITRIC OXIDE SYNTHASE, ETHYL-ISOSELENOUREA COMPLEX
Descriptor:PROTEIN (NITRIC OXIDE SYNTHASE), ACETATE ION, ZINC ION, ...
Authors:Li, H., Raman, C.S., Martasek, P., Kral, V., Masters, B.S.S., Poulos, T.L.
Deposit date:1999-01-13
Release date:2000-10-25
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.24 Å)
Cite:Mapping the active site polarity in structures of endothelial nitric oxide synthase heme domain complexed with isothioureas.
J.Inorg.Biochem., 81, 2000
8NSE
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BOVINE ENDOTHELIAL NITRIC OXIDE SYNTHASE, NNA COMPLEX
Descriptor:PROTEIN (NITRIC OXIDE SYNTHASE), ZINC ION, PROTOPORPHYRIN IX CONTAINING FE, ...
Authors:Raman, C.S., Li, H., Martasek, P., Masters, B.S.S., Poulos, T.L.
Deposit date:1999-01-14
Release date:2001-11-21
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Crystal structure of nitric oxide synthase bound to nitro indazole reveals a novel inactivation mechanism.
Biochemistry, 40, 2001
7NSE
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BOVINE ENDOTHELIAL NITRIC OXIDE SYNTHASE, H4B-FREE, ADMA COMPLEX
Descriptor:PROTEIN (NITRIC OXIDE SYNTHASE), ACETATE ION, PROTOPORPHYRIN IX CONTAINING FE, ...
Authors:Raman, C.S., Li, H., Martasek, P., Masters, B.S.S., Poulos, T.L.
Deposit date:1999-01-13
Release date:2002-05-29
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Crystal Structures of the Heme Domain of Bovine Endothelial Nitric Oxide Synthase Complexed with Arginine Analogues
To be Published
6P3P
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CRYSTAL STRUCTURE OF MCL-1 IN COMPLEX WITH COMPOUND 65
Descriptor:Induced myeloid leukemia cell differentiation protein Mcl-1, methyl N-(5-{[2-chloro-5-(trifluoromethyl)phenyl]sulfamoyl}-4-methylthiophene-2-carbonyl)-D-phenylalaninate
Authors:Toms, A.V., Follows, B.
Deposit date:2019-05-24
Release date:2019-07-03
Last modified:2019-07-10
Method:X-RAY DIFFRACTION (1.61 Å)
Cite:Discovery of novel biaryl sulfonamide based Mcl-1 inhibitors.
Bioorg.Med.Chem.Lett., 2019
6P2R
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STRUCTURE OF S. CEREVISIAE PROTEIN O-MANNOSYLTRANSFERASE PMT1-PMT2 COMPLEX BOUND TO THE SUGAR DONOR
Descriptor:Dolichyl-phosphate-mannose--protein mannosyltransferase 1, Dolichyl-phosphate-mannose--protein mannosyltransferase 2, N-ACETYL-D-GLUCOSAMINE, ...
Authors:Bai, L., Li, H.
Deposit date:2019-05-21
Release date:2019-07-10
Method:ELECTRON MICROSCOPY (3.2 Å)
Cite:Structure of the eukaryotic protein O-mannosyltransferase Pmt1-Pmt2 complex
Nat.Struct.Mol.Biol., 2019
6P28
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CRYSTAL STRUCTURE OF THE MIR DOMAIN (AA 337-532) OF THE S. CEREVISIAE MANNOSYLTRANSFERASE PMT2
Descriptor:Dolichyl-phosphate-mannose--protein mannosyltransferase 2
Authors:Bai, L., Li, H.
Deposit date:2019-05-21
Release date:2019-07-10
Method:X-RAY DIFFRACTION (1.35 Å)
Cite:Structure of the eukaryotic protein O-mannosyltransferase Pmt1-Pmt2 complex
Nat.Struct.Mol.Biol., 2019
6P25
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STRUCTURE OF S. CEREVISIAE PROTEIN O-MANNOSYLTRANSFERASE PMT1-PMT2 COMPLEX BOUND TO THE SUGAR DONOR AND A PEPTIDE ACCEPTOR
Descriptor:Dolichyl-phosphate-mannose--protein mannosyltransferase 1, Dolichyl-phosphate-mannose--protein mannosyltransferase 2, acceptor peptide, ...
Authors:Bai, L., Li, H.
Deposit date:2019-05-21
Release date:2019-07-10
Method:ELECTRON MICROSCOPY (3.2 Å)
Cite:Structure of the eukaryotic protein O-mannosyltransferase Pmt1-Pmt2 complex
Nat.Struct.Mol.Biol., 2019
6NSE
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BOVINE ENDOTHELIAL NITRIC OXIDE SYNTHASE, H4B-FREE, CANAVANINE COMPLEX
Descriptor:PROTEIN (NITRIC OXIDE SYNTHASE), ACETATE ION, ZINC ION, ...
Authors:Raman, C.S., Li, H., Martasek, P., Masters, B.S.S., Poulos, T.L.
Deposit date:1999-01-13
Release date:2002-05-29
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Crystal Structures of the Heme Domain of Bovine Endothelial Nitric Oxide Synthase Complexed with Arginine Analogues
To be Published
6NPV
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C-ABL KINASE DOMAIN WITH THE ACTIVATOR(CMPD51), N-(1-(3,4-DICHLOROPHENYL)-4-(2-HYDROXYETHYL)-4,5-DIHYDRO-1H-PYRAZOL-3-YL)ISONICOTINAMIDE
Descriptor:Tyrosine-protein kinase ABL1, SULFATE ION, 4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-N-[4-METHYL-3-(4-PYRIDIN-3-YL-PYRIMIDIN-2-YLAMINO)-PHENYL]-BENZAMIDE, ...
Authors:campobasso, N.
Deposit date:2019-01-18
Release date:2019-03-13
Method:X-RAY DIFFRACTION (1.86 Å)
Cite:Identification and Optimization of Novel Small c-Abl Kinase Activators Using Fragment and HTS Methodologies.
J. Med. Chem., 62, 2019
6NPU
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C-ABL KINASE DOMAIN WITH THE ACTIVATOR(CMPD29), N-(1-(3,4-DICHLOROPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-3-YL)ACETAMIDE
Descriptor:Tyrosine-protein kinase ABL1, 4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-N-[4-METHYL-3-(4-PYRIDIN-3-YL-PYRIMIDIN-2-YLAMINO)-PHENYL]-BENZAMIDE, ~{N}-[2-(3,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]ethanamide, ...
Authors:Campobasso, N.
Deposit date:2019-01-18
Release date:2019-03-13
Method:X-RAY DIFFRACTION (2.33 Å)
Cite:Identification and Optimization of Novel Small c-Abl Kinase Activators Using Fragment and HTS Methodologies.
J. Med. Chem., 62, 2019
6NPE
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C-ABL KINASE DOMAIN WITH THE ACTIVATOR(CMPD6), 2-CYANO-N-(4-(3,4-DICHLOROPHENYL)THIAZOL-2-YL)ACETAMIDE
Descriptor:Tyrosine-protein kinase ABL1, SULFATE ION, 4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-N-[4-METHYL-3-(4-PYRIDIN-3-YL-PYRIMIDIN-2-YLAMINO)-PHENYL]-BENZAMIDE, ...
Authors:campobasso, N.
Deposit date:2019-01-17
Release date:2019-03-13
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Identification and Optimization of Novel Small c-Abl Kinase Activators Using Fragment and HTS Methodologies.
J. Med. Chem., 62, 2019
6NNA
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HUMAN FATTY ACID SYNTHASE PSI/KR TRI-DOMAIN WITH NADPH AND COMPOUND 22
Descriptor:Fatty acid synthase,Fatty acid synthase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, {4-[4-(1,3-benzoxazol-2-yl)benzene-1-carbonyl]piperazin-1-yl}(1-hydroxycyclopropyl)methanone, ...
Authors:Toms, A.V., Martin, M.W.
Deposit date:2019-01-14
Release date:2019-02-20
Last modified:2019-03-20
Method:X-RAY DIFFRACTION (2.26 Å)
Cite:Discovery and optimization of novel piperazines as potent inhibitors of fatty acid synthase (FASN).
Bioorg. Med. Chem. Lett., 29, 2019
6NJC
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CRYSTAL STRUCTURE OF THE SIALATE O-ACETYLESTERASE FROM BACTEROIDES VULGATUS
Descriptor:Sialate O-acetylesterase, GLYCEROL, ACETIC ACID, ...
Authors:Kim, Y., Li, H., Biglow, L., Jedrzejczak, R., Babnigg, G., Joachimiak, A., Midwest Center for Structural Genomics (MCSG)
Deposit date:2019-01-03
Release date:2019-01-16
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Crystal Structure of the Sialate O-acetylesterase from Bacteroides vulgatus
To Be Published
6NHF
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STRUCTURE OF HUMAN ENDOTHELIAL NITRIC OXIDE SYNTHASE HEME DOMAIN IN COMPLEX WITH (S)-6-(2,3-DIFLUORO-5-(2-(1-METHYLAZETIDIN-2-YL)ETHYL)PHENETHYL)-4-METHYLPYRIDIN-2-AMINE
Descriptor:Endothelial nitric oxide synthase splice variant eNOS13A, PROTOPORPHYRIN IX CONTAINING FE, 5,6,7,8-TETRAHYDROBIOPTERIN, ...
Authors:Chreifi, G., Li, H., Poulos, T.L.
Deposit date:2018-12-21
Release date:2019-03-13
Last modified:2019-03-27
Method:X-RAY DIFFRACTION (1.83 Å)
Cite:Optimization of Blood-Brain Barrier Permeability with Potent and Selective Human Neuronal Nitric Oxide Synthase Inhibitors Having a 2-Aminopyridine Scaffold.
J. Med. Chem., 62, 2019
6NHE
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STRUCTURE OF RAT NEURONAL NITRIC OXIDE SYNTHASE HEME DOMAIN IN COMPLEX WITH 6-(5-(2-((2S,4R)-4-ETHOXY-1-METHYLPYRROLIDIN-2-YL)ETHYL)-2,3-DIFLUOROPHENETHYL)-4-METHYLPYRIDIN-2-AMINE
Descriptor:Nitric oxide synthase, brain, PROTOPORPHYRIN IX CONTAINING FE, ...
Authors:Li, H., Poulos, T.L.
Deposit date:2018-12-21
Release date:2019-03-13
Last modified:2019-03-27
Method:X-RAY DIFFRACTION (1.999 Å)
Cite:Optimization of Blood-Brain Barrier Permeability with Potent and Selective Human Neuronal Nitric Oxide Synthase Inhibitors Having a 2-Aminopyridine Scaffold.
J. Med. Chem., 62, 2019
6NHD
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STRUCTURE OF RAT NEURONAL NITRIC OXIDE SYNTHASE HEME DOMAIN IN COMPLEX WITH (S)-6-(2,3-DIFLUORO-5-(2-(1-METHYLAZETIDIN-2-YL)ETHYL)PHENETHYL)-4-METHYLPYRIDIN-2-AMINE
Descriptor:Nitric oxide synthase, brain, PROTOPORPHYRIN IX CONTAINING FE, ...
Authors:Li, H., Poulos, T.L.
Deposit date:2018-12-21
Release date:2019-03-13
Last modified:2019-03-27
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Optimization of Blood-Brain Barrier Permeability with Potent and Selective Human Neuronal Nitric Oxide Synthase Inhibitors Having a 2-Aminopyridine Scaffold.
J. Med. Chem., 62, 2019
6NHC
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STRUCTURE OF HUMAN NEURONAL NITRIC OXIDE SYNTHASE R354A/G357D MUTANT HEME DOMAIN IN COMPLEX WITH (S)-6-(2,3-DIFLUORO-5-(2-(1-METHYLAZETIDIN-2-YL)ETHYL)PHENETHYL)-4-METHYLPYRIDIN-2-AMINE
Descriptor:Nitric oxide synthase, brain, PROTOPORPHYRIN IX CONTAINING FE, ...
Authors:Li, H., Poulos, T.L.
Deposit date:2018-12-21
Release date:2019-03-13
Last modified:2019-03-27
Method:X-RAY DIFFRACTION (2.16 Å)
Cite:Optimization of Blood-Brain Barrier Permeability with Potent and Selective Human Neuronal Nitric Oxide Synthase Inhibitors Having a 2-Aminopyridine Scaffold.
J. Med. Chem., 62, 2019
6NHB
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STRUCTURE OF HUMAN NEURONAL NITRIC OXIDE SYNTHASE R354A/G357D MUTANT HEME DOMAIN IN COMPLEX WITH 6-(5-(2-((2S,4R)-4-ETHOXY-1-METHYLPYRROLIDIN-2-YL)ETHYL)-2,3-DIFLUOROPHENETHYL)-4-METHYLPYRIDIN-2-AMINE
Descriptor:Nitric oxide synthase, brain, PROTOPORPHYRIN IX CONTAINING FE, ...
Authors:Li, H., Poulos, T.L.
Deposit date:2018-12-21
Release date:2019-03-13
Last modified:2019-03-27
Method:X-RAY DIFFRACTION (2.03 Å)
Cite:Optimization of Blood-Brain Barrier Permeability with Potent and Selective Human Neuronal Nitric Oxide Synthase Inhibitors Having a 2-Aminopyridine Scaffold.
J. Med. Chem., 62, 2019
6NH8
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STRUCTURE OF HUMAN ENDOTHELIAL NITRIC OXIDE SYNTHASE HEME DOMAIN IN COMPLEX WITH 6-(5-(3-(DIMETHYLAMINO)PROPYL)-2,3,4-TRIFLUOROPHENETHYL)-4-METHYLPYRIDIN-2-AMINE
Descriptor:Endothelial nitric oxide synthase splice variant eNOS13A, PROTOPORPHYRIN IX CONTAINING FE, 5,6,7,8-TETRAHYDROBIOPTERIN, ...
Authors:Chreifi, G., Li, H., Poulos, T.L.
Deposit date:2018-12-21
Release date:2019-03-13
Last modified:2019-03-27
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Optimization of Blood-Brain Barrier Permeability with Potent and Selective Human Neuronal Nitric Oxide Synthase Inhibitors Having a 2-Aminopyridine Scaffold.
J. Med. Chem., 62, 2019
6NH7
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STRUCTURE OF HUMAN ENDOTHELIAL NITRIC OXIDE SYNTHASE HEME DOMAIN IN COMPLEX WITH 6-(3-(3-(DIMETHYLAMINO)PROPYL)-2,5,6-TRIFLUOROPHENETHYL)-4-METHYLPYRIDIN-2-AMINE
Descriptor:Endothelial nitric oxide synthase splice variant eNOS13A, PROTOPORPHYRIN IX CONTAINING FE, 6-(2-{3-[3-(dimethylamino)propyl]-2,5,6-trifluorophenyl}ethyl)-4-methylpyridin-2-amine, ...
Authors:Chreifi, G., Li, H., Poulos, T.L.
Deposit date:2018-12-21
Release date:2019-03-13
Last modified:2019-03-27
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Optimization of Blood-Brain Barrier Permeability with Potent and Selective Human Neuronal Nitric Oxide Synthase Inhibitors Having a 2-Aminopyridine Scaffold.
J. Med. Chem., 62, 2019
6NH6
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STRUCTURE OF THE HUMAN ENDOTHELIAL NITRIC OXIDE SYNTHASE HEME DOMAIN IN COMPLEX WITH 6-(3-(3-(DIMETHYLAMINO)PROPYL)-2,6-DIFLUOROPHENETHYL)-4-METHYLPYRIDIN-2-AMINE
Descriptor:Endothelial nitric oxide synthase splice variant eNOS13A, PROTOPORPHYRIN IX CONTAINING FE, 5,6,7,8-TETRAHYDROBIOPTERIN, ...
Authors:Chreifi, G., Li, H., Poulos, T.L.
Deposit date:2018-12-21
Release date:2019-03-13
Last modified:2019-03-27
Method:X-RAY DIFFRACTION (2.189 Å)
Cite:Optimization of Blood-Brain Barrier Permeability with Potent and Selective Human Neuronal Nitric Oxide Synthase Inhibitors Having a 2-Aminopyridine Scaffold.
J. Med. Chem., 62, 2019
6NH5
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STRUCTURE OF HUMAN ENDOTHELIAL NITRIC OXIDE SYNTHASE HEME DOMAIN IN COMPLEX WITH 6-(3-FLUORO-5-(2-((2R,4S)-4-FLUORO-1-METHYLPYRROLIDIN-2-YL)ETHYL)PHENETHYL)-4-METHYLPYRIDIN-2-AMINE
Descriptor:Endothelial nitric oxide synthase splice variant eNOS13A, PROTOPORPHYRIN IX CONTAINING FE, 5,6,7,8-TETRAHYDROBIOPTERIN, ...
Authors:Chreifi, G., Li, H., Poulos, T.L.
Deposit date:2018-12-21
Release date:2019-03-13
Last modified:2019-03-27
Method:X-RAY DIFFRACTION (1.959 Å)
Cite:Optimization of Blood-Brain Barrier Permeability with Potent and Selective Human Neuronal Nitric Oxide Synthase Inhibitors Having a 2-Aminopyridine Scaffold.
J. Med. Chem., 62, 2019
6NH4
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STRUCTURE OF HUMAN ENDOTHELIAL NITRIC OXIDE SYNTHASE HEME DOMAIN IN COMPLEX WITH 6-(3-FLUORO-5-(2-((2R,4S)-4-FLUOROPYRROLIDIN-2-YL)ETHYL)PHENETHYL)-4-METHYLPYRIDIN-2-AMINE
Descriptor:Endothelial nitric oxide synthase splice variant eNOS13A, PROTOPORPHYRIN IX CONTAINING FE, 6-[2-(3-fluoro-5-{2-[(2R,4S)-4-fluoropyrrolidin-2-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine, ...
Authors:Chreifi, G., Li, H., Poulos, T.L.
Deposit date:2018-12-21
Release date:2019-03-13
Last modified:2019-03-27
Method:X-RAY DIFFRACTION (2.27 Å)
Cite:Optimization of Blood-Brain Barrier Permeability with Potent and Selective Human Neuronal Nitric Oxide Synthase Inhibitors Having a 2-Aminopyridine Scaffold.
J. Med. Chem., 62, 2019
6NH3
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STRUCTURE OF HUMAN ENDOTHELIAL NITRIC OXIDE SYNTHASE HEME DOMAIN IN COMPLEX WITH (S)-6-(3-FLUORO-5-(2-(PYRROLIDIN-2-YL)ETHYL)PHENETHYL)-4-METHYLPYRIDIN-2-AMINE
Descriptor:Endothelial nitric oxide synthase splice variant eNOS13A, PROTOPORPHYRIN IX CONTAINING FE, 6-[2-(3-fluoro-5-{2-[(2S)-pyrrolidin-2-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine, ...
Authors:Chreifi, G., Li, H., Poulos, T.L.
Deposit date:2018-12-21
Release date:2019-03-13
Last modified:2019-03-27
Method:X-RAY DIFFRACTION (2.01 Å)
Cite:Optimization of Blood-Brain Barrier Permeability with Potent and Selective Human Neuronal Nitric Oxide Synthase Inhibitors Having a 2-Aminopyridine Scaffold.
J. Med. Chem., 62, 2019
6NH2
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STRUCTURE OF HUMAN ENDOTHELIAL NITRIC OXIDE SYNTHASE HEME DOMAIN IN COMPLEX WITH (R)-6-(3-FLUORO-5-(2-(PYRROLIDIN-2-YL)ETHYL)PHENETHYL)-4-METHYLPYRIDIN-2-AMINE
Descriptor:Endothelial nitric oxide synthase splice variant eNOS13A, PROTOPORPHYRIN IX CONTAINING FE, 5,6,7,8-TETRAHYDROBIOPTERIN, ...
Authors:Chreifi, G., Li, H., Poulos, T.L.
Deposit date:2018-12-21
Release date:2019-03-13
Last modified:2019-03-27
Method:X-RAY DIFFRACTION (2.29 Å)
Cite:Optimization of Blood-Brain Barrier Permeability with Potent and Selective Human Neuronal Nitric Oxide Synthase Inhibitors Having a 2-Aminopyridine Scaffold.
J. Med. Chem., 62, 2019