Author results

5A0E
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CRYSTAL STRUCTURE OF CYCLOPHILIN D IN COMPLEX WITH CSA ANALOGUE, JW47.
Descriptor:PEPTIDYL-PROLYL CIS-TRANS ISOMERASE F, MITOCHONDRIAL, JW47
Authors:Warne, J., Pryce, G., Hill, J., Shi, X., Lenneras, F., Puentes, F., Kip, M., Hilditch, L., Walker, P., Simone, M., Chan, A.W.E., Towers, G., Coker, A.R., Duchen, M., Szabadkai, G., Baker, D., Selwood, D.L.
Deposit date:2015-04-19
Release date:2015-12-30
Last modified:2019-05-08
Method:X-RAY DIFFRACTION (1.25 Å)
Cite:Selective Inhibition of the Mitochondrial Permeability Transition Pore Protects Against Neuro-Degeneration in Experimental Multiple Sclerosis.
J.Biol.Chem., 291, 2016
5YIG
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CRYSTAL STRUCTURE OF STREPTOCOCCUS PNEUMONIA PARE WITH INHIBITOR
Descriptor:DNA topoisomerase 4 subunit B, 1-ethyl-3-[5-[2-[(1S,5R)-3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]-5-(2-oxidanylidene-3H-1,3,4-oxadiazol-5-yl)pyridin-3-yl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridin-2-yl]urea
Authors:Cherian, J., Tan, Y., Hill, J.
Deposit date:2017-10-04
Release date:2018-09-05
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Discovery of dual GyrB/ParE inhibitors active against Gram-negative bacteria.
Eur J Med Chem, 157, 2018
6ILZ
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CRYSTAL STRUCTURE OF PKCIOTA IN COMPLEX WITH INHIBITOR
Descriptor:Protein kinase C iota type, 2-amino-5-[3-(piperazin-1-yl)phenyl]-N-(pyridin-4-yl)pyridine-3-carboxamide
Authors:Baburajendran, N., Hill, J.
Deposit date:2018-10-21
Release date:2019-06-26
Method:X-RAY DIFFRACTION (3.261 Å)
Cite:Fragment-based Discovery of a Small-Molecule Protein Kinase C-iota Inhibitor Binding Post-kinase Domain Residues.
Acs Med.Chem.Lett., 10, 2019
5BOC
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CRYSTAL STRUCTURE OF TOPOISOMERASE PARE INHIBITOR
Descriptor:DNA topoisomerase 4 subunit B, 3-methyl-4-({3-[3-methyl-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl}carbamoyl)benzoic acid
Authors:Tan, Y.W., Chen, G.Y., Hung, A.W., Hill, J.
Deposit date:2015-05-27
Release date:2015-06-17
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Application of Fragment-based Drug Discovery against DNA GyraseB
To be published
5BOD
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CRYSTAL STRUCTURE OF STREPTOCOCCUS PNEUMONIA PARE INHIBITOR
Descriptor:DNA topoisomerase 4 subunit B, (2R)-N-[3-(3,5-dimethylphenyl)-1H-pyrazol-5-yl]-1,4-dioxane-2-carboxamide
Authors:Tan, Y.W., Chen, G., Hung, A.W., Hill, J.
Deposit date:2015-05-27
Release date:2015-06-17
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Application of Fragment-based Drug Discovery against DNA GyraseB
to be published
2KYJ
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STRUCTURE OF THE SCORPION TOXIN U1-LIOTOXIN-LW1A
Descriptor:LITX
Authors:Smith, J., Hill, J., Alewood, P.F., King, G.F.
Deposit date:2010-05-28
Release date:2011-06-01
Last modified:2011-07-13
Method:SOLUTION NMR
Cite:Structure of the scorpion toxin U1-Liotoxin-Lw1a
To be Published
5MU1
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UDP-GLUCOSE GLYCOPROTEIN GLUCOSYLTRANSFERASE FROM CHAETOMIUM THERMOPHILUM SOAKED WITH K2PTI6
Descriptor:UDP-glucose-glycoprotein glucosyltransferase-like protein, IODIDE ION, PLATINUM (II) ION, ...
Authors:Roversi, P., Caputo, A.T., Hill, J., Alonzi, D.S., Zitzmann, N.
Deposit date:2017-01-11
Release date:2017-07-26
Last modified:2017-08-16
Method:X-RAY DIFFRACTION (3.48 Å)
Cite:Interdomain conformational flexibility underpins the activity of UGGT, the eukaryotic glycoprotein secretion checkpoint.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
5MZO
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UDP-GLUCOSE GLYCOPROTEIN GLUCOSYLTRANSFERASE FROM CHAETOMIUM THERMOPHILUM (OPEN CONFORMATION)
Descriptor:UDP-glucose-glycoprotein glucosyltransferase-like protein, N-ACETYL-D-GLUCOSAMINE, BETA-D-MANNOSE, ...
Authors:Roversi, P., Caputo, A.T., Hill, J., Alonzi, D.S., Zitzmann, N.
Deposit date:2017-02-01
Release date:2017-07-26
Last modified:2017-08-16
Method:X-RAY DIFFRACTION (3.48 Å)
Cite:Interdomain conformational flexibility underpins the activity of UGGT, the eukaryotic glycoprotein secretion checkpoint.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
5N2J
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UDP-GLUCOSE GLYCOPROTEIN GLUCOSYLTRANSFERASE FROM CHAETOMIUM THERMOPHILUM (CLOSED FORM)
Descriptor:UDP-glucose-glycoprotein glucosyltransferase-like protein, N-ACETYL-D-GLUCOSAMINE, BETA-D-MANNOSE, ...
Authors:Roversi, P., Caputo, A.T., Hill, J., Alonzi, D.S., Zitzmann, N.
Deposit date:2017-02-07
Release date:2017-07-26
Last modified:2017-11-29
Method:X-RAY DIFFRACTION (4.4 Å)
Cite:Interdomain conformational flexibility underpins the activity of UGGT, the eukaryotic glycoprotein secretion checkpoint.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
5NV4
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UDP-GLUCOSE GLYCOPROTEIN GLUCOSYLTRANSFERASE FROM CHAETOMIUM THERMOPHILUM DOUBLE MUTANT D611C:G1050C
Descriptor:UDP-glucose-glycoprotein glucosyltransferase-like protein, N-ACETYL-D-GLUCOSAMINE, BETA-D-MANNOSE, ...
Authors:Roversi, P., Caputo, A.T., Hill, J., Alonzi, D.S., Zitzmann, N.
Deposit date:2017-05-03
Release date:2017-07-26
Last modified:2017-08-16
Method:X-RAY DIFFRACTION (2.78 Å)
Cite:Interdomain conformational flexibility underpins the activity of UGGT, the eukaryotic glycoprotein secretion checkpoint.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
6FSN
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CATALYTIC DOMAIN OF UDP-GLUCOSE GLYCOPROTEIN GLUCOSYLTRANSFERASE FROM CHAETOMIUM THERMOPHILUM IN COMPLEX WITH UDP-GLUCOSE (CONFORMATION 1)
Descriptor:UDP-glucose-glycoprotein glucosyltransferase-like protein, N-ACETYL-D-GLUCOSAMINE, CALCIUM ION, ...
Authors:Roversi, P., Le Cornu, J.D., Hill, J., Alonzi, D.S., Zitzmann, N.
Deposit date:2018-02-19
Release date:2019-03-20
Method:X-RAY DIFFRACTION (1.19 Å)
Cite:The catalytic domain of UGGT, the eukaryotic glycoprotein secretion checkpoint.
To Be Published
5XWR
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CRYSTAL STRUCTURE OF RBBP4-PEPTIDE COMPLEX
Descriptor:Histone-binding protein RBBP4, MET-SER-ARG-ARG-LYS-GLN-ALA-LYS-PRO-GLN-HIS-ILE
Authors:Jobichen, C., Lui, B.H., Daniel, G.T., Sivaraman, J.
Deposit date:2017-06-30
Release date:2018-07-11
Last modified:2018-08-08
Method:X-RAY DIFFRACTION (2.69 Å)
Cite:Targeting cancer addiction for SALL4 by shifting its transcriptome with a pharmacologic peptide.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
5YJO
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CRYSTAL STRUCTURE OF SMYD3 IN COMPLEX WITH COVALENT INHIBITOR 4
Descriptor:Histone-lysine N-methyltransferase SMYD3, ZINC ION, propyl (3~{S})-4-[[(6~{R})-6-(aminomethyl)-5,6,7,8-tetrahydroacridin-3-yl]carbonyl]-3-methyl-piperazine-1-carboxylate, ...
Authors:Baburajendran, N., Anna E, J.
Deposit date:2017-10-11
Release date:2018-10-17
Last modified:2019-07-10
Method:X-RAY DIFFRACTION (2.135 Å)
Cite:Discovery of Irreversible Inhibitors Targeting Histone Methyltransferase, SMYD3.
Acs Med.Chem.Lett., 10, 2019
6IJL
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CRYSTAL STRUCTURE OF SMYD3 IN COMPLEX WITH COVALENT INHIBITOR 5
Descriptor:Histone-lysine N-methyltransferase SMYD3, propyl (2~{R})-4-[2-[4-(1-azanylcyclopropyl)phenyl]quinolin-7-yl]carbonyl-2-methyl-piperazine-1-carboxylate, ZINC ION, ...
Authors:Baburajendran, N., Joy, J.
Deposit date:2018-10-10
Release date:2019-08-14
Method:X-RAY DIFFRACTION (2.351 Å)
Cite:Discovery of Irreversible Inhibitors Targeting Histone Methyltransferase, SMYD3.
Acs Med.Chem.Lett., 10, 2019
3W51
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TANKYRASE IN COMPLEX WITH 2-HYDROXY-4-METHYLQUINOLINE
Descriptor:Tankyrase-2, 4-methylquinolin-2-ol, ZINC ION, ...
Authors:Jansson, A.E., Larsson, E.A., Nordlund, P.L.
Deposit date:2013-01-18
Release date:2013-07-10
Method:X-RAY DIFFRACTION (2 Å)
Cite:Fragment-based ligand design of novel potent inhibitors of tankyrases.
J.Med.Chem., 56, 2013
4EJN
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CRYSTAL STRUCTURE OF AUTOINHIBITED FORM OF AKT1 IN COMPLEX WITH N-(4-(5-(3-ACETAMIDOPHENYL)-2-(2-AMINOPYRIDIN-3-YL)-3H-IMIDAZO[4,5-B]PYRIDIN-3-YL)BENZYL)-3-FLUOROBENZAMIDE
Descriptor:RAC-alpha serine/threonine-protein kinase, N-(4-{5-[3-(acetylamino)phenyl]-2-(2-aminopyridin-3-yl)-3H-imidazo[4,5-b]pyridin-3-yl}benzyl)-3-fluorobenzamide, 2-BUTANOL, ...
Authors:Eathiraj, S.
Deposit date:2012-04-06
Release date:2012-05-23
Last modified:2013-01-02
Method:X-RAY DIFFRACTION (2.19 Å)
Cite:Discovery and optimization of a series of 3-(3-phenyl-3H-imidazo[4,5-b]pyridin-2-yl)pyridin-2-amines: orally bioavailable, selective, and potent ATP-independent Akt inhibitors.
J.Med.Chem., 55, 2012
4IUE
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TANKYRASE IN COMPLEX WITH 7-(2-FLUOROPHENYL)-4-METHYL-1,2-DIHYDROQUINOLIN-2-ONE
Descriptor:Tankyrase-2, ZINC ION, SULFATE ION, ...
Authors:Jansson, A.E., Larsson, E.A., Nordlund, P.L.
Deposit date:2013-01-21
Release date:2013-06-26
Method:X-RAY DIFFRACTION (2.38 Å)
Cite:Fragment-based ligand design of novel potent inhibitors of tankyrases.
J.Med.Chem., 56, 2013
4J1Z
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TANKYRASE 2 IN COMPLEX WITH 4-CHLORO-1,2-DIHYDROPHATALZIN-ONE
Descriptor:Tankyrase-2, ZINC ION, SULFATE ION, ...
Authors:Jansson, A.E.
Deposit date:2013-02-03
Release date:2013-07-10
Method:X-RAY DIFFRACTION (2 Å)
Cite:Fragment-based ligand design of novel potent inhibitors of tankyrases.
J.Med.Chem., 56, 2013
4J21
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TANKYRASE 2 IN COMPLEX WITH 7-(4-AMINO-2-CHLOROPHENYL)-4-METHYLQUINOLIN-2(1H)-ONE
Descriptor:Tankyrase-2, ZINC ION, SULFATE ION, ...
Authors:Jansson, A.E., Larsson, E.A., Nordlund, P.L.
Deposit date:2013-02-04
Release date:2013-06-26
Method:X-RAY DIFFRACTION (1.93 Å)
Cite:Fragment-based ligand design of novel potent inhibitors of tankyrases.
J.Med.Chem., 56, 2013
4J22
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TANKYRASE 2 IN COMPLEX WITH 3-CHLORO-4-(4-METHYL-2-OXO-1,2-DIHYDROQUINOLIN-7-YL)-N-[2-(MORPHOLIN-4-YL)ETHYL]BENZAMIDE
Descriptor:Tankyrase-2, ZINC ION, SULFATE ION, ...
Authors:Jansson, A.E., Larsson, E.A., Nordlund, P.L.
Deposit date:2013-02-04
Release date:2013-06-26
Method:X-RAY DIFFRACTION (2.12 Å)
Cite:Fragment-based ligand design of novel potent inhibitors of tankyrases.
J.Med.Chem., 56, 2013
4J3L
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TANKYRASE 2 IN COMPLEX WITH 3-CHLORO-N-(2-METHOXYETHYL)-4-(4-METHYL-2-OXO-1,2-DIHYDROQUINOLIN-7-YL)BENZAMIDE
Descriptor:Tankyrase-2, ZINC ION, SULFATE ION, ...
Authors:Jansson, A.E., Larsson, E.A., Nordlund, P.L.
Deposit date:2013-02-05
Release date:2013-06-26
Last modified:2014-12-03
Method:X-RAY DIFFRACTION (2.09 Å)
Cite:Fragment-based ligand design of novel potent inhibitors of tankyrases.
J.Med.Chem., 56, 2013
4J3M
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TANKYRASE 2 IN COMPLEX WITH 3-CHLORO-4-(4-METHYL-2-OXO-1,2-DIHYDROQUINOLIN-7-YL)BENZOIC ACID
Descriptor:Tankyrase-2, ZINC ION, SULFATE ION, ...
Authors:Jansson, A.E., Larsson, E.A., Nordlund, P.L.
Deposit date:2013-02-06
Release date:2013-06-26
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Fragment-based ligand design of novel potent inhibitors of tankyrases.
J.Med.Chem., 56, 2013
6AFK
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CRYSTAL STRUCTURE OF TRMD FROM PSEUDOMONAS AERUGINOSA IN COMPLEX WITH ACTIVE-SITE INHIBITOR
Descriptor:tRNA (guanine-N(1)-)-methyltransferase, S-ADENOSYLMETHIONINE, N-{(3S)-1-[3-(pyridin-4-yl)-1H-pyrazol-5-yl]piperidin-3-yl}-1H-indole-2-carboxamide
Authors:Zhong, W., Koay, A., Wong, Y.W., Sahili, A.E., Nah, Q., Kang, C., Poulsen, A., Chionh, Y.K., McBee, M., Matter, A., Hill, J., Lescar, J., Dedon, P.C.
Deposit date:2018-08-08
Release date:2019-08-14
Method:X-RAY DIFFRACTION (2.75 Å)
Cite:Crystal structure of TrmD from Pseudomonas aeruginosa in complex with active-site inhibitor
To Be Published
5YOD
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CRYSTAL STRUCTURE OF ZIKA VIRUS NS3 PROTEASE IN COMPLEX WITH A SMALL MOLECULE INHIBITOR
Descriptor:NS2B cofactor, NS3 protease, BENZOIC ACID
Authors:Phoo, W.W., Zhang, Z.Z.
Deposit date:2017-10-27
Release date:2018-03-21
Last modified:2018-04-25
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structural Insights into the Inhibition of Zika Virus NS2B-NS3 Protease by a Small-Molecule Inhibitor
Structure, 26, 2018
5YOF
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CRYSTAL STRUCTURE OF ZIKA VIRUS NS3 PROTEASE IN COMPLEX WITH A DIPEPTIDE INHIBITOR
Descriptor:NS2B cofactor, NS3 Protease, (S)-2-acetamido-6-amino-N-((S)-5-guanidino-1-oxopentan-2-yl)hexanamide
Authors:Phoo, W.W., Zhang, Z.Z.
Deposit date:2017-10-27
Release date:2018-03-21
Last modified:2018-04-25
Method:X-RAY DIFFRACTION (1.51 Å)
Cite:Structural Insights into the Inhibition of Zika Virus NS2B-NS3 Protease by a Small-Molecule Inhibitor
Structure, 26, 2018
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