Author results

5X8I
  • Download 5x8i
  • View 5x8i
Molmil generated image of 5x8i
CRYSTAL STRUCTURE OF HUMAN CLK1 IN COMPLEX WITH COMPOUND 25
Descriptor:Dual specificity protein kinase CLK1, 5-[1-[(1S)-1-(4-fluorophenyl)ethyl]-[1,2,3]triazolo[4,5-c]quinolin-8-yl]-1,3-benzoxazole
Authors:Sun, Q.Z., Lin, G.F., Li, L.L., Jin, X.T., Huang, L.Y., Zhang, G., Wei, Y.Q., Lu, G.W., Yang, S.Y.
Deposit date:2017-03-02
Release date:2017-08-16
Method:X-RAY DIFFRACTION (1.902 Å)
Cite:Discovery of Potent and Selective Inhibitors of Cdc2-Like Kinase 1 (CLK1) as a New Class of Autophagy Inducers
J. Med. Chem., 60, 2017
7C7P
  • Download 7c7p
  • View 7c7p
Molmil generated image of 7c7p
CRYSTAL STRUCTURE OF THE SARS-COV-2 MAIN PROTEASE IN COMPLEX WITH TELAPREVIR
Descriptor:main protease, (1S,3aR,6aS)-2-[(2S)-2-({(2S)-2-cyclohexyl-2-[(pyrazin-2-ylcarbonyl)amino]acetyl}amino)-3,3-dimethylbutanoyl]-N-[(2R,3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]octahydrocyclopenta[c]pyrrole-1-carboxamide, CHLORIDE ION, ...
Authors:Zeng, R., Qiao, J.X., Wang, Y.F., Li, Y.S., Yao, R., Yang, S.Y., Lei, J.
Deposit date:2020-05-26
Release date:2020-07-29
Method:X-RAY DIFFRACTION (1.74 Å)
Cite:Crystal structure of the SARS-CoV-2 main protease in complex with Telaprevir
To Be Published
7C8B
  • Download 7c8b
  • View 7c8b
Molmil generated image of 7c8b
CRYSTAL STRUCTURE OF THE SARS-COV-2 MAIN PROTEASE IN COMPLEX WITH Z-VAD(OME)-FMK
Descriptor:3C-like proteinase, Z-VAD(OMe)-FMK, CHLORIDE ION
Authors:Zeng, R., Qiao, J.X., Wang, Y.F., Li, Y.S., Yao, R., Yang, S.Y., Lei, J.
Deposit date:2020-05-29
Release date:2020-09-02
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Crystal structure of the SARS-CoV-2 main protease in complex with Z-VAD(OMe)-FMK
To Be Published
7COM
  • Download 7com
  • View 7com
Molmil generated image of 7com
CRYSTAL STRUCTURE OF THE SARS-COV-2 MAIN PROTEASE IN COMPLEX WITH BOCEPREVIR (SPACE GROUP P212121)
Descriptor:main protease, boceprevir (bound form)
Authors:Zeng, R., Qiao, J.X., Wang, Y.F., Li, Y.S., Yao, R., Liu, J.M., Zhou, Y.L., Chen, P., Yang, S.Y., Lei, J.
Deposit date:2020-08-04
Release date:2020-08-19
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Crystal structure of the SARS-CoV-2 main protease in complex with Boceprevir (space group P212121)
To Be Published
7CX9
  • Download 7cx9
  • View 7cx9
Molmil generated image of 7cx9
CRYSTAL STRUCTURE OF THE SARS-COV-2 MAIN PROTEASE IN COMPLEX WITH INZ-1
Descriptor:3C protein, 3-iodanyl-1~{H}-indazole-7-carbaldehyde, GLYCEROL, ...
Authors:Zeng, R., Liu, X.L., Qiao, J.X., Nan, J.S., Wang, Y.F., Li, Y.S., Yang, S.Y., Lei, J.
Deposit date:2020-09-01
Release date:2020-09-16
Method:X-RAY DIFFRACTION (1.73 Å)
Cite:Crystal structure of the SARS-CoV-2 main protease in complex with INZ-1
To Be Published
4GOV
  • Download 4gov
  • View 4gov
Molmil generated image of 4gov
THE CRYSTAL STRUCTURE OF HUMAN FASCIN 1 S39D MUTANT
Descriptor:Fascin, BROMIDE ION, CHLORIDE ION, ...
Authors:Yang, S.Y., Huang, F.K., Huang, J., Chen, S., Jakoncic, J., Leo-Macias, A., Diaz-Avalos, R., Chen, L., Zhang, J.J., Huang, X.Y.
Deposit date:2012-08-20
Release date:2012-11-28
Last modified:2013-01-30
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Molecular mechanism of fascin function in filopodial formation.
J.Biol.Chem., 288, 2013
4GOY
  • Download 4goy
  • View 4goy
Molmil generated image of 4goy
THE CRYSTAL STRUCTURE OF HUMAN FASCIN 1 K41A MUTANT
Descriptor:Fascin, BROMIDE ION, CHLORIDE ION, ...
Authors:Yang, S.Y., Huang, F.K., Huang, J., Chen, S., Jakoncic, J., Leo-Macias, A., Diaz-Avalos, R., Chen, L., Zhang, J.J., Huang, X.Y.
Deposit date:2012-08-20
Release date:2012-11-28
Last modified:2013-01-30
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Molecular mechanism of fascin function in filopodial formation.
J.Biol.Chem., 288, 2013
4GP0
  • Download 4gp0
  • View 4gp0
Molmil generated image of 4gp0
THE CRYSTAL STRUCTURE OF HUMAN FASCIN 1 R149A K150A R151A MUTANT
Descriptor:Fascin, BROMIDE ION, CHLORIDE ION, ...
Authors:Yang, S.Y., Huang, F.K., Huang, J., Chen, S., Jakoncic, J., Leo-Macias, A., Diaz-Avalos, R., Chen, L., Zhang, J.J., Huang, X.Y.
Deposit date:2012-08-20
Release date:2012-11-28
Last modified:2013-01-30
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Molecular mechanism of fascin function in filopodial formation.
J.Biol.Chem., 288, 2013
4GP3
  • Download 4gp3
  • View 4gp3
Molmil generated image of 4gp3
THE CRYSTAL STRUCTURE OF HUMAN FASCIN 1 K358A MUTANT
Descriptor:Fascin, BROMIDE ION, CHLORIDE ION, ...
Authors:Yang, S.Y., Huang, F.K., Huang, J., Chen, S., Jakoncic, J., Leo-Macias, A., Diaz-Avalos, R., Chen, L., Zhang, J.J., Huang, X.Y.
Deposit date:2012-08-20
Release date:2012-11-28
Last modified:2013-01-30
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Molecular mechanism of fascin function in filopodial formation.
J.Biol.Chem., 288, 2013
6LGW
  • Download 6lgw
  • View 6lgw
Molmil generated image of 6lgw
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
Last modified:2020-04-01
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, 27, 2020
6LGX
  • Download 6lgx
  • View 6lgx
Molmil generated image of 6lgx
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
Last modified:2020-04-01
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, 27, 2020
7C2I
  • Download 7c2i
  • View 7c2i
Molmil generated image of 7c2i
CRYSTAL STRUCTURE OF NSP16-NSP10 HETERODIMER FROM SARS-COV-2 IN COMPLEX WITH SAM (WITH ADDITIONAL SAM DURING CRYSTALLIZATION)
Descriptor:Replicase polyprotein 1ab, S-ADENOSYLMETHIONINE, ZINC ION
Authors:Lin, S., Chen, H., Ye, F., Chen, Z.M., Yang, F.L., Zheng, Y., Cao, Y., Qiao, J.X., Yang, S.Y., Lu, G.W.
Deposit date:2020-05-07
Release date:2020-05-27
Last modified:2020-09-02
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Crystal structure of SARS-CoV-2 nsp10/nsp16 2'-O-methylase and its implication on antiviral drug design.
Signal Transduct Target Ther, 5, 2020
7C2J
  • Download 7c2j
  • View 7c2j
Molmil generated image of 7c2j
CRYSTAL STRUCTURE OF NSP16-NSP10 HETERODIMER FROM SARS-COV-2 IN COMPLEX WITH SAM (WITHOUT ADDITIONAL SAM DURING CRYSTALLIZATION)
Descriptor:Replicase polyprotein 1ab, S-ADENOSYLMETHIONINE, ZINC ION
Authors:Lin, S., Chen, H., Ye, F., Chen, Z.M., Yang, F.L., Zheng, Y., Cao, Y., Qiao, J.X., Yang, S.Y., Lu, G.W.
Deposit date:2020-05-07
Release date:2020-05-27
Last modified:2020-09-02
Method:X-RAY DIFFRACTION (2.799 Å)
Cite:Crystal structure of SARS-CoV-2 nsp10/nsp16 2'-O-methylase and its implication on antiviral drug design.
Signal Transduct Target Ther, 5, 2020
5X26
  • Download 5x26
  • View 5x26
Molmil generated image of 5x26
CRYSTAL STRUCTURE OF EGFR 696-1022 L858R IN COMPLEX WITH SKLB(3)
Descriptor:Epidermal growth factor receptor, N2-[4-(4-methylpiperazin-1-yl)phenyl]-N8-phenyl-9-propan-2-yl-purine-2,8-diamine, CHLORIDE ION
Authors:Yun, C.H.
Deposit date:2017-01-31
Release date:2018-02-07
Last modified:2018-04-11
Method:X-RAY DIFFRACTION (2.951 Å)
Cite:Structural insights into drug development strategy targeting EGFR T790M/C797S.
Oncotarget, 9, 2018
5X27
  • Download 5x27
  • View 5x27
Molmil generated image of 5x27
CRYSTAL STRUCTURE OF EGFR 696-1022 L858R IN COMPLEX WITH SKLB(5)
Descriptor:Epidermal growth factor receptor, 9-cyclopentyl-N2-[4-(4-methylpiperazin-1-yl)phenyl]-N8-phenyl-purine-2,8-diamine, CHLORIDE ION
Authors:Yun, C.H.
Deposit date:2017-01-31
Release date:2018-02-07
Last modified:2018-04-11
Method:X-RAY DIFFRACTION (2.952 Å)
Cite:Structural insights into drug development strategy targeting EGFR T790M/C797S.
Oncotarget, 9, 2018
5X28
  • Download 5x28
  • View 5x28
Molmil generated image of 5x28
CRYSTAL STRUCTURE OF EGFR 696-1022 L858R IN COMPLEX WITH SKLB(6)
Descriptor:Epidermal growth factor receptor, 9-cyclohexyl-N2-[4-(4-methylpiperazin-1-yl)phenyl]-N8-phenyl-purine-2,8-diamine, CHLORIDE ION
Authors:Yun, C.H.
Deposit date:2017-01-31
Release date:2018-02-07
Last modified:2018-04-11
Method:X-RAY DIFFRACTION (2.952 Å)
Cite:Structural insights into drug development strategy targeting EGFR T790M/C797S.
Oncotarget, 9, 2018
5X2A
  • Download 5x2a
  • View 5x2a
Molmil generated image of 5x2a
CRYSTAL STRUCTURE OF EGFR 696-1022 T790M/V948R IN COMPLEX WITH SKLB(3)
Descriptor:Epidermal growth factor receptor, CHLORIDE ION, ethane-1,2-diol, ...
Authors:Yun, C.H.
Deposit date:2017-01-31
Release date:2018-02-07
Last modified:2018-04-11
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Structural insights into drug development strategy targeting EGFR T790M/C797S.
Oncotarget, 9, 2018
5X2C
  • Download 5x2c
  • View 5x2c
Molmil generated image of 5x2c
CRYSTAL STRUCTURE OF EGFR 696-1022 T790M/V948R IN COMPLEX WITH SKLB(5)
Descriptor:Epidermal growth factor receptor, ethane-1,2-diol, 9-cyclopentyl-N2-[4-(4-methylpiperazin-1-yl)phenyl]-N8-phenyl-purine-2,8-diamine, ...
Authors:Yun, C.H.
Deposit date:2017-01-31
Release date:2018-02-21
Last modified:2018-04-11
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Structural insights into drug development strategy targeting EGFR T790M/C797S.
Oncotarget, 9, 2018
5X2F
  • Download 5x2f
  • View 5x2f
Molmil generated image of 5x2f
CRYSTAL STRUCTURE OF EGFR 696-1022 T790M/V948R IN COMPLEX WITH SKLB(6)
Descriptor:Epidermal growth factor receptor, 9-cyclohexyl-N2-[4-(4-methylpiperazin-1-yl)phenyl]-N8-phenyl-purine-2,8-diamine
Authors:Yun, C.H.
Deposit date:2017-01-31
Release date:2018-02-07
Last modified:2018-04-11
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Structural insights into drug development strategy targeting EGFR T790M/C797S.
Oncotarget, 9, 2018
5X2K
  • Download 5x2k
  • View 5x2k
Molmil generated image of 5x2k
CRYSTAL STRUCTURE OF EGFR 696-1022 T790M IN COMPLEX WITH WZ4003
Descriptor:Epidermal growth factor receptor, N-{3-[(5-chloro-2-{[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)oxy]phenyl}prop-2-enamide
Authors:Zhu, S.J., Zhao, P., Yun, C.H.
Deposit date:2017-02-01
Release date:2018-02-21
Last modified:2018-04-11
Method:X-RAY DIFFRACTION (3.201 Å)
Cite:Structural insights into drug development strategy targeting EGFR T790M/C797S.
Oncotarget, 9, 2018
6J3O
  • Download 6j3o
  • View 6j3o
Molmil generated image of 6j3o
CRYSTAL STRUCTURE OF THE HUMAN PCAF BROMODOMAIN IN COMPLEX WITH COMPOUND 12
Descriptor:Histone acetyltransferase KAT2B, 3-methyl-2-[[(3~{R})-1-methylpiperidin-3-yl]amino]-5~{H}-pyrrolo[3,2-d]pyrimidin-4-one
Authors:Huang, L.Y., Li, H., Li, L.L., Niu, L., Seupel, R., Wu, C.Y., Li, G.B., Yu, Y.M., Brennan, P.E., Yang, S.Y.
Deposit date:2019-01-05
Release date:2019-05-01
Last modified:2019-05-22
Method:X-RAY DIFFRACTION (2.11 Å)
Cite:Discovery of Pyrrolo[3,2- d]pyrimidin-4-one Derivatives as a New Class of Potent and Cell-Active Inhibitors of P300/CBP-Associated Factor Bromodomain.
J.Med.Chem., 62, 2019
6J3P
  • Download 6j3p
  • View 6j3p
Molmil generated image of 6j3p
CRYSTAL STRUCTURE OF THE HUMAN GCN5 BROMODOMAIN IN COMPLEX WITH COMPOUND (R,R)-36N
Descriptor:Histone acetyltransferase KAT2A, 2-{[(3R,5R)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpiperidin-3-yl]amino}-3-methyl-3,5-dihydro-4H-pyrrolo[3,2-d]pyrimidin-4-one
Authors:Huang, L.Y., Li, H., Niu, L., Wu, C.Y., Yu, Y.M., Li, L.L., Yang, S.Y.
Deposit date:2019-01-05
Release date:2019-05-01
Last modified:2019-05-22
Method:X-RAY DIFFRACTION (1.598 Å)
Cite:Discovery of Pyrrolo[3,2- d]pyrimidin-4-one Derivatives as a New Class of Potent and Cell-Active Inhibitors of P300/CBP-Associated Factor Bromodomain.
J.Med.Chem., 62, 2019
3B1B
  • Download 3b1b
  • View 3b1b
Molmil generated image of 3b1b
THE UNIQUE STRUCTURE OF WILD TYPE CARBONIC ANHYDRASE ALPHA-CA1 FROM CHLAMYDOMONAS REINHARDTII
Descriptor:Carbonic anhydrase 1, ZINC ION, SULFATE ION, ...
Authors:Shimizu, S., Takenaka, A.
Deposit date:2011-06-29
Release date:2011-11-16
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (1.88 Å)
Cite:The unique structure of carbonic anhydrase alpha CA1 from Chlamydomonas reinhardtii
Acta Crystallogr.,Sect.D, 67, 2011
5LCA
  • Download 5lca
  • View 5lca
Molmil generated image of 5lca
VIM-2 METALLO-BETA-LACTAMASE IN COMPLEX WITH 3-OXO-2-(3-(TRIFLUOROMETHYL)PHENYL)ISOINDOLINE-4-CARBOXYLIC ACID (COMPOUND 17)
Descriptor:Metallo-beta-lactamase VIM-2, ZINC ION, 3-oxidanylidene-2-[3-(trifluoromethyl)phenyl]-1~{H}-isoindole-4-carboxylic acid, ...
Authors:Li, G.-B., Brem, J., McDonough, M.A., Schofield, C.J.
Deposit date:2016-06-20
Release date:2017-02-15
Last modified:2017-05-24
Method:X-RAY DIFFRACTION (1.93 Å)
Cite:NMR-filtered virtual screening leads to non-metal chelating metallo-beta-lactamase inhibitors.
Chem Sci, 8, 2017
5LCF
  • Download 5lcf
  • View 5lcf
Molmil generated image of 5lcf
VIM-2 METALLO-BETA-LACTAMASE IN COMPLEX WITH 3-OXO-2-PHENYLISOINDOLINE-4-CARBOXYLIC ACID (COMPOUND 30)
Descriptor:Metallo-beta-lactamase VIM-2, ZINC ION, MAGNESIUM ION, ...
Authors:Li, G.-B., Brem, J., McDonough, M.A., Schofield, C.J.
Deposit date:2016-06-21
Release date:2017-02-15
Last modified:2017-05-24
Method:X-RAY DIFFRACTION (1.86 Å)
Cite:NMR-filtered virtual screening leads to non-metal chelating metallo-beta-lactamase inhibitors.
Chem Sci, 8, 2017
<12>
168889
PDB entries from 2020-09-16