Author results

5YJO
  • Download 5yjo
  • View 5yjo
Molmil generated image of 5yjo
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
6AFK
  • Download 6afk
  • View 6afk
Molmil generated image of 6afk
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
6IJL
  • Download 6ijl
  • View 6ijl
Molmil generated image of 6ijl
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
  • Download 3w51
  • View 3w51
Molmil generated image of 3w51
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
4IUE
  • Download 4iue
  • View 4iue
Molmil generated image of 4iue
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
  • Download 4j1z
  • View 4j1z
Molmil generated image of 4j1z
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
  • Download 4j21
  • View 4j21
Molmil generated image of 4j21
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
  • Download 4j22
  • View 4j22
Molmil generated image of 4j22
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
  • Download 4j3l
  • View 4j3l
Molmil generated image of 4j3l
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
  • Download 4j3m
  • View 4j3m
Molmil generated image of 4j3m
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
5BOC
  • Download 5boc
  • View 5boc
Molmil generated image of 5boc
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
  • Download 5bod
  • View 5bod
Molmil generated image of 5bod
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
5DQ8
  • Download 5dq8
  • View 5dq8
Molmil generated image of 5dq8
CRYSTAL STRUCTURE OF HUMAN TRANSCRIPTION FACTOR TEAD2 IN COMPLEX WITH FLUFENAMIC ACID
Descriptor:Transcriptional enhancer factor TEF-4, 2-[[3-(TRIFLUOROMETHYL)PHENYL]AMINO] BENZOIC ACID
Authors:Han, X., Luo, X.
Deposit date:2015-09-14
Release date:2015-11-25
Last modified:2018-05-16
Method:X-RAY DIFFRACTION (2.305 Å)
Cite:Targeting the Central Pocket in Human Transcription Factor TEAD as a Potential Cancer Therapeutic Strategy.
Structure, 23, 2015
5DQE
  • Download 5dqe
  • View 5dqe
Molmil generated image of 5dqe
CRYSTAL STRUCTURE OF HUMAN TRANSCRIPTION FACTOR TEAD2 IN COMPLEX WITH BROMO-FENAMIC ACID
Descriptor:Transcriptional enhancer factor TEF-4, 2-[(3-bromophenyl)amino]benzoic acid
Authors:Han, X., Luo, X.
Deposit date:2015-09-14
Release date:2015-11-25
Last modified:2018-05-16
Method:X-RAY DIFFRACTION (2.183 Å)
Cite:Targeting the Central Pocket in Human Transcription Factor TEAD as a Potential Cancer Therapeutic Strategy.
Structure, 23, 2015
5XWR
  • Download 5xwr
  • View 5xwr
Molmil generated image of 5xwr
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
5YIG
  • Download 5yig
  • View 5yig
Molmil generated image of 5yig
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
  • Download 6ilz
  • View 6ilz
Molmil generated image of 6ilz
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