Author results

6R5F
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CRYSTAL STRUCTURE OF RIP1 KINASE IN COMPLEX WITH DHP77
Descriptor:Receptor-interacting serine/threonine-protein kinase 1, [(5~{S})-5-[3,5-bis(fluoranyl)phenyl]pyrazolidin-1-yl]-[1-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-4-yl]methanone
Authors:Thorpe, J.H., Campobasso, N., Harris, P.A.
Deposit date:2019-03-25
Release date:2019-05-01
Last modified:2019-08-21
Method:X-RAY DIFFRACTION (3.25 Å)
Cite:Discovery and Lead-Optimization of 4,5-Dihydropyrazoles as Mono-Kinase Selective, Orally Bioavailable and Efficacious Inhibitors of Receptor Interacting Protein 1 (RIP1) Kinase.
J.Med.Chem., 62, 2019
6OCQ
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CRYSTAL STRUCTURE OF RIP1 KINASE IN COMPLEX WITH A PYRROLIDINE
Descriptor:Receptor-interacting serine/threonine-protein kinase 1, 1-[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one, SULFATE ION
Authors:Thorpe, J.H., Harris, P.A.
Deposit date:2019-03-25
Release date:2019-05-08
Last modified:2019-06-05
Method:X-RAY DIFFRACTION (2.793 Å)
Cite:Discovery and Lead-Optimization of 4,5-Dihydropyrazoles as Mono-Kinase Selective, Orally Bioavailable and Efficacious Inhibitors of Receptor Interacting Protein 1 (RIP1) Kinase.
J.Med.Chem., 62, 2019
6NZR
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CRYSTAL STRUCTURE OF TYROSINE KINASE 2 JH2 (PSEUDO KINASE DOMAIN) COMPLEXED WITH COMPOUND_12 AKA 4-[(2-METHANESULFONYLPHENYL)AMINO]-N-(H3)METHYL-6-[(PYRIDIN-2- YL)AMINO]PYRIDAZINE-3-CARBOXAMIDE
Descriptor:Non-receptor tyrosine-protein kinase TYK2, N-methyl-4-{[2-(methylsulfonyl)phenyl]amino}-6-[(pyridin-2-yl)amino]pyridazine-3-carboxamide, SULFATE ION
Authors:Khan, J.A.
Deposit date:2019-02-14
Release date:2019-07-31
Last modified:2019-11-06
Method:X-RAY DIFFRACTION (2.56 Å)
Cite:Highly Selective Inhibition of Tyrosine Kinase 2 (TYK2) for the Treatment of Autoimmune Diseases: Discovery of the Allosteric Inhibitor BMS-986165.
J.Med.Chem., 62, 2019
6NZQ
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CRYSTAL STRUCTURE OF TYROSINE KINASE 2 JH2 (PSEUDO KINASE DOMAIN) COMPLEXED WITH COMPOUND_29 AKA 6-[(5-FLUORO-4-METH YLPYRIDIN-2-YL)AMINO]-4-({2-METHOXY-3-[(PYRIDIN-2-YLMETHYL )CARBAMOYL]PHENYL}AMINO)-N-METHYLPYRIDINE-3-CARBOXAMIDE
Descriptor:Non-receptor tyrosine-protein kinase TYK2, 6-[(5-fluoro-4-methylpyridin-2-yl)amino]-4-[(2-methoxy-3-{[(pyridin-2-yl)methyl]carbamoyl}phenyl)amino]-N-methylpyridine-3-carboxamide
Authors:Khan, J.A.
Deposit date:2019-02-14
Release date:2019-07-31
Last modified:2019-11-06
Method:X-RAY DIFFRACTION (2.11 Å)
Cite:Highly Selective Inhibition of Tyrosine Kinase 2 (TYK2) for the Treatment of Autoimmune Diseases: Discovery of the Allosteric Inhibitor BMS-986165.
J.Med.Chem., 62, 2019
6NZP
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CRYSTAL STRUCTURE OF TYROSINE KINASE 2 JH2 (PSEUDO KINASE DOMAIN) COMPLEXED WITH COMPOUND-11 AKA 6-CYCLOPROPANEAMIDO-4-{[2-METHOXY-3-(1-METHYL-1H-1,2,4-TRI AZOL-3-YL)PHENYL]AMINO}-N-(?H?)METHYLPYRIDAZINE-3-CARBOXAMIDE
Descriptor:Non-receptor tyrosine-protein kinase TYK2, 6-[(cyclopropanecarbonyl)amino]-4-{[2-methoxy-3-(1-methyl-1H-1,2,4-triazol-3-yl)phenyl]amino}-N-methylpyridazine-3-carboxamide, CHLORIDE ION
Authors:Khan, J.A.
Deposit date:2019-02-14
Release date:2019-07-31
Last modified:2019-11-06
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Highly Selective Inhibition of Tyrosine Kinase 2 (TYK2) for the Treatment of Autoimmune Diseases: Discovery of the Allosteric Inhibitor BMS-986165.
J.Med.Chem., 62, 2019
6NZH
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CRYSTAL STRUCTURE OF TYROSINE KINASE 2 JH2 (PSEUDO KINASE DOMAIN) COMPLEXED WITH COMPOUND_40 AKA 6-CYCLOPROPANEAMIDO-4-[(2-METHANESULFONYLPHENYL)AMINO]-N-METHYLPYRIDINE-3-CARBOXAMIDE
Descriptor:Non-receptor tyrosine-protein kinase TYK2, 6-[(cyclopropanecarbonyl)amino]-N-methyl-4-{[2-(methylsulfonyl)phenyl]amino}pyridine-3-carboxamide
Authors:Muckelbauer, J.M.
Deposit date:2019-02-13
Release date:2019-07-24
Last modified:2019-11-06
Method:X-RAY DIFFRACTION (2.73 Å)
Cite:Identification ofN-Methyl Nicotinamide andN-Methyl Pyridazine-3-Carboxamide Pseudokinase Domain Ligands as Highly Selective Allosteric Inhibitors of Tyrosine Kinase 2 (TYK2).
J.Med.Chem., 62, 2019
6NZF
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CRYSTAL STRUCTURE OF TYROSINE KINASE 2 JH2 (PSEUDO KINASE DOMAIN) COMPLEXED WITH COMPOUND_5 AKA 4-[(2-CARBAMOYLPHEN YL)AMINO]-6-[(5-FLUOROPYRIDIN-2-YL)AMINO]-N-METHYLPYRIDINE -3-CARBOXAMIDE
Descriptor:Non-receptor tyrosine-protein kinase TYK2, 6-[(5-fluoropyridin-2-yl)amino]-N-methyl-4-{[2-(methylsulfonyl)phenyl]amino}pyridine-3-carboxamide, SULFATE ION
Authors:Muckelbauer, J.M.
Deposit date:2019-02-13
Release date:2019-07-24
Last modified:2019-11-06
Method:X-RAY DIFFRACTION (2.39 Å)
Cite:Identification ofN-Methyl Nicotinamide andN-Methyl Pyridazine-3-Carboxamide Pseudokinase Domain Ligands as Highly Selective Allosteric Inhibitors of Tyrosine Kinase 2 (TYK2).
J.Med.Chem., 62, 2019
6NZE
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CRYSTAL STRUCTURE OF TYROSINE KINASE 2 JH2 (PSEUDO KINASE DOMAIN) COMPLEXED WITH COMPOUND_5 AKA 4-[(2-CARBAMOYLPHEN YL)AMINO]-6-[(5-FLUOROPYRIDIN-2-YL)AMINO]-N-METHYLPYRIDINE -3-CARBOXAMIDE
Descriptor:Non-receptor tyrosine-protein kinase TYK2, 4-[(2-carbamoylphenyl)amino]-6-[(5-fluoropyridin-2-yl)amino]-N-methylpyridine-3-carboxamide, SULFATE ION
Authors:Muckelbauer, J.M.
Deposit date:2019-02-13
Release date:2019-07-24
Last modified:2019-11-06
Method:X-RAY DIFFRACTION (1.96 Å)
Cite:Identification ofN-Methyl Nicotinamide andN-Methyl Pyridazine-3-Carboxamide Pseudokinase Domain Ligands as Highly Selective Allosteric Inhibitors of Tyrosine Kinase 2 (TYK2).
J.Med.Chem., 62, 2019
6NSL
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CRYSTAL STRUCTURE OF TYROSINE KINASE 2 JH2 (PSEUDO KINASE DOMAIN) COMPLEXED WITH COMPOUND-6C AKA 6-((1-(4-CYANOPHENY L)-2-OXO-1,2-DIHYDRO-3-PYRIDINYL)AMINO)-N-CYCLOPROPYL-8-(M ETHYLAMINO)IMIDAZO[1,2-B]PYRIDAZINE-3-CARBOXAMIDE
Descriptor:Non-receptor tyrosine-protein kinase TYK2, 6-{[1-(4-cyanophenyl)-2-oxo-1,2-dihydropyridin-3-yl]amino}-N-cyclopropyl-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide, SULFATE ION
Authors:Muckelbauer, J.M., Khan, J.A.
Deposit date:2019-01-25
Release date:2020-01-29
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:6-((2-Oxo-N1-substituted-1,2-dihydropyridin-3-yl)amino)imidazo[1,2-b]pyridazine Derivatives as Potent, Selective, and Orally Active Tyk2 JH2 Inhibitors for the Treatment of Autoimmune and Inflammatory Diseases
To Be Published
6LGX
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STRUCTURE OF RABIES VIRUS GLYCOPROTEIN AT BASIC PH
Descriptor:Glycoprotein,Glycoprotein,Glycoprotein
Authors:Yang, F.L., Lin, S., Ye, F., Yang, J., Qi, J.X., Chen, Z.J., Lin, X., Wang, J.C., Yue, D., Cheng, Y.W., Chen, Z.M., Chen, H., You, Y., Zhang, Z.L., Yang, Y., Yang, M., Sun, H.L., Li, Y.H., Cao, Y., Yang, S.Y., Wei, Y.Q., Gao, G.F., Lu, G.W.
Deposit date:2019-12-06
Release date:2020-02-19
Method:X-RAY DIFFRACTION (3.097 Å)
Cite:Structural Analysis of Rabies Virus Glycoprotein Reveals pH-Dependent Conformational Changes and Interactions with a Neutralizing Antibody.
Cell Host Microbe, 2020
6LGW
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STRUCTURE OF RABIES VIRUS GLYCOPROTEIN IN COMPLEX WITH NEUTRALIZING ANTIBODY 523-11 AT ACIDIC PH
Descriptor:scFv 523-11 VH, scFv 523-11 VL, Glycoprotein,Glycoprotein,Glycoprotein
Authors:Yang, F.L., Lin, S., Ye, F., Yang, J., Qi, J.X., Chen, Z.J., Lin, X., Wang, J.C., Yue, D., Cheng, Y.W., Chen, Z.M., Chen, H., You, Y., Zhang, Z.L., Yang, Y., Yang, M., Sun, H.L., Li, Y.H., Cao, Y., Yang, S.Y., Wei, Y.Q., Gao, G.F., Lu, G.W.
Deposit date:2019-12-06
Release date:2020-02-19
Method:X-RAY DIFFRACTION (2.9037 Å)
Cite:Structural Analysis of Rabies Virus Glycoprotein Reveals pH-Dependent Conformational Changes and Interactions with a Neutralizing Antibody.
Cell Host Microbe, 2020
6KVC
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MOEE5 IN COMPLEX WITH UDP-GLUCOSE AND NAD
Descriptor:MoeE5, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, URIDINE-5'-DIPHOSPHATE-GLUCOSE
Authors:Ko, T.-P., Liu, W., Sun, H., Liu, W., Chen, C.-C., Guo, R.-T.
Deposit date:2019-09-04
Release date:2019-11-13
Last modified:2020-01-08
Method:X-RAY DIFFRACTION (1.66 Å)
Cite:Structure of an antibiotic-synthesizing UDP-glucuronate 4-epimerase MoeE5 in complex with substrate.
Biochem.Biophys.Res.Commun., 521, 2020
6KV9
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MOEE5 IN COMPLEX WITH UDP-GLUCURONIC ACID AND NAD
Descriptor:MoeE5, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, URIDINE-5'-DIPHOSPHATE-GLUCURONIC ACID
Authors:Ko, T.-P., Liu, W., Sun, H., Liu, W., Chen, C.-C., Guo, R.-T.
Deposit date:2019-09-03
Release date:2019-11-13
Last modified:2020-01-08
Method:X-RAY DIFFRACTION (1.48 Å)
Cite:Structure of an antibiotic-synthesizing UDP-glucuronate 4-epimerase MoeE5 in complex with substrate.
Biochem.Biophys.Res.Commun., 521, 2020
6JAS
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HUMAN SERUM TRANSFERRIN WITH IRON CITRATE BOUND
Descriptor:Serotransferrin, FE (III) ION, MALONATE ION, ...
Authors:Wang, M., Wang, H., Sun, H.
Deposit date:2019-01-25
Release date:2020-01-29
Method:X-RAY DIFFRACTION (2.501 Å)
Cite:Binding of ruthenium and osmium at non-iron sites of transferrin explains their iron-independent cellular uptake
To Be Published
6J6M
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CO-CRYSTAL STRUCTURE OF BTK KINASE DOMAIN WITH ZANUBRUTINIB
Descriptor:Tyrosine-protein kinase BTK, (7S)-2-(4-phenoxyphenyl)-7-(1-propanoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide, IMIDAZOLE
Authors:Zhou, X., Hong, Y.
Deposit date:2019-01-15
Release date:2019-10-23
Method:X-RAY DIFFRACTION (1.25 Å)
Cite:Discovery of Zanubrutinib (BGB-3111), a Novel, Potent, and Selective Covalent Inhibitor of Bruton's Tyrosine Kinase.
J.Med.Chem., 62, 2019
6J67
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CRYSTAL STRUCTURE OF THE COMPOUND 34 IN A COMPLEX WITH TRF2
Descriptor:Telomeric repeat-binding factor 2, 3FB-PHE-B8R-LEU-5XU-PRO
Authors:Chen, Y., Yang, Y., Lei, M.
Deposit date:2019-01-14
Release date:2019-02-13
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Cyclic Peptidic Mimetics of Apollo Peptides Targeting Telomeric Repeat Binding Factor 2 (TRF2) and Apollo Interaction.
ACS Med Chem Lett, 9, 2018
6IQK
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CRYSTAL STRUCTURE OF ARABIDOPSIS THALIANA PROFILIN 3
Descriptor:Profilin-5, AtPRF3
Authors:Qiao, Z., Gao, Y.
Deposit date:2018-11-08
Release date:2019-11-06
Last modified:2019-12-18
Method:X-RAY DIFFRACTION (3.6 Å)
Cite:Structural and computational examination of theArabidopsisprofilin-Poly-P complex reveals mechanistic details in profilin-regulated actin assembly.
J.Biol.Chem., 294, 2019
6IQJ
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CRYSTAL STRUCTURE OF ARABIDOPSIS THALIANA PROFILIN 2 COMPLEX WITH FORMIN1
Descriptor:Profilin-2, Formin-like protein 1
Authors:Qiao, Z., Gao, Y.
Deposit date:2018-11-08
Release date:2019-11-06
Last modified:2019-12-18
Method:X-RAY DIFFRACTION (1.922 Å)
Cite:Structural and computational examination of theArabidopsisprofilin-Poly-P complex reveals mechanistic details in profilin-regulated actin assembly.
J.Biol.Chem., 294, 2019
6IQI
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CRYSTAL STRUCTURE OF ARABIDOPSIS THALIANA PROFILIN 2
Descriptor:Profilin-2
Authors:Qiao, Z., Gao, Y.
Deposit date:2018-11-08
Release date:2019-11-06
Last modified:2019-12-18
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Structural and computational examination of theArabidopsisprofilin-Poly-P complex reveals mechanistic details in profilin-regulated actin assembly.
J.Biol.Chem., 294, 2019
6IQF
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CRYSTAL STRUCTURE OF ARABIDOPSIS THALIANA PROFILIN 3
Descriptor:PRF3
Authors:Qiao, Z., Gao, Y.
Deposit date:2018-11-07
Release date:2019-11-06
Last modified:2019-12-18
Method:X-RAY DIFFRACTION (1.457 Å)
Cite:Structural and computational examination of theArabidopsisprofilin-Poly-P complex reveals mechanistic details in profilin-regulated actin assembly.
J.Biol.Chem., 294, 2019
6IOJ
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GLYCERALDEHYDE-3-PHOSPHATE DEHYDROGENASE A (APO-FORM)
Descriptor:Glyceraldehyde-3-phosphate dehydrogenase A
Authors:Wang, H., Sun, H., Wang, M.
Deposit date:2018-10-30
Release date:2019-07-03
Last modified:2019-11-20
Method:X-RAY DIFFRACTION (2.29 Å)
Cite:Antimicrobial silver targets glyceraldehyde-3-phosphate dehydrogenase in glycolysis ofE. coli.
Chem Sci, 10, 2019
6IO6
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SILVER-BOUND GLYCERALDEHYDE-3-PHOSPHATE DEHYDROGENASE A AT NON-CATALYTIC SITE
Descriptor:Glyceraldehyde-3-phosphate dehydrogenase A, SILVER ION
Authors:Wang, H., Sun, H., Wang, M.
Deposit date:2018-10-29
Release date:2019-07-03
Last modified:2019-11-20
Method:X-RAY DIFFRACTION (2.64 Å)
Cite:Antimicrobial silver targets glyceraldehyde-3-phosphate dehydrogenase in glycolysis ofE. coli.
Chem Sci, 10, 2019
6IO4
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SILVER-BOUND GLYCERALDEHYDE-3-PHOSPHATE DEHYDROGENASE A
Descriptor:Glyceraldehyde-3-phosphate dehydrogenase A, SILVER ION
Authors:Wang, H., Sun, H., Wang, M.
Deposit date:2018-10-29
Release date:2019-07-03
Last modified:2019-11-20
Method:X-RAY DIFFRACTION (3.1 Å)
Cite:Antimicrobial silver targets glyceraldehyde-3-phosphate dehydrogenase in glycolysis ofE. coli.
Chem Sci, 10, 2019
6BNS
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STRUCTURE OF HUMAN PREGNANE X RECEPTOR LIGAND BINDING DOMAIN BOUND TETHERED WITH SRC CO-ACTIVATOR PEPTIDE AND COMPOUND 25A AKA BICYCLIC HEXAFLUOROISOPROPYL 2 ALCOHOL SULFONAMIDES
Descriptor:Nuclear receptor subfamily 1 group I member 2,Nuclear receptor coactivator 1 Chimera, 2-[(2S)-4-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-1,4-benzothiazin-2-yl]-N-(2-hydroxy-2-methylpropyl)acetamide
Authors:DHAR, T.G., GONG, H., WEINSTEIN, D.S., LU, Z., DUAN, J.J.W., STACHURA, S., HAQUE, L., KARMAKAR, A., HEMAGIRI, H., RAUT, D.K., GUPTA, A.K., KHAN, J.A., SACK, J.S., CAMAC, D.M., PUDZIANOWSKI, A.A., WU, D.R., YARDE, M., SHEN, D.R., BOROWSKI, V., XIE, J.H., SUN, H., ARIENZO, C.D., DABROS, M., GALELLA, M.A., WANG, F., WEIGELT, C.A., ZHAO, Q., FOSTER, W., SOMERVILLE, J.E., SALTER-CID, L.M., BARRISH, J.C., CARTER, P.H.
Deposit date:2017-11-17
Release date:2017-12-20
Last modified:2018-01-03
Method:X-RAY DIFFRACTION (2.56 Å)
Cite:Identification of bicyclic hexafluoroisopropyl alcohol sulfonamides as retinoic acid receptor-related orphan receptor gamma (ROR gamma /RORc) inverse agonists. Employing structure-based drug design to improve pregnane X receptor (PXR) selectivity.
Bioorg. Med. Chem. Lett., 28, 2018
6BN6
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IDENTIFICATION OF BICYCLIC HEXAFLUOROISOPROPYL ALCOHOL SULFONAMIDES AS RORGT/RORC INVERSE AGONISTS
Descriptor:Nuclear receptor ROR-gamma, 2-[(2S)-4-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-1,4-benzothiazin-2-yl]-N-(2-hydroxy-2-methylpropyl)acetamide, SULFATE ION
Authors:Sack, J.
Deposit date:2017-11-16
Release date:2017-12-20
Last modified:2018-01-03
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Identification of bicyclic hexafluoroisopropyl alcohol sulfonamides as retinoic acid receptor-related orphan receptor gamma (ROR gamma /RORc) inverse agonists. Employing structure-based drug design to improve pregnane X receptor (PXR) selectivity.
Bioorg. Med. Chem. Lett., 28, 2018