Author results

3OIE
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CRYSTAL STRUCTURE OF THE DB1880-D(CGCGAATTCGCG)2 COMPLEX
Descriptor:5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3', MAGNESIUM ION, N',N''-{furan-2,5-diylbis[3-(piperidin-4-yloxy)benzene-4,1-diyl]}dipyridine-2-carboximidamide
Authors:Lin, S., Neidle, S., Campbell, N.
Deposit date:2010-08-19
Release date:2011-01-19
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Crystal structure of the DB1880-D(CGCGAATTCGCG)2 complex
To be Published
6JFW
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CRYSTAL STRUCTURE OF PA0833 PERIPLASMIC DOMAIN FROM PSEUDOMONAS AERUGINOSA REVEALS AN UNEXPECTED ENLARGED PEPTIDOGLYCAN BINDING POCKET
Descriptor:PA0833-PD protein
Authors:Lin, X., Ye, F., Lin, S., Yang, F.L., Chen, Z.M., Cao, Y., Chen, Z.J., Gu, J., Lu, G.W.
Deposit date:2019-02-12
Release date:2019-03-20
Last modified:2019-04-10
Method:X-RAY DIFFRACTION (2.002 Å)
Cite:Crystal structure of PA0833 periplasmic domain from Pseudomonas aeruginosa reveals an unexpected enlarged peptidoglycan binding pocket.
Biochem. Biophys. Res. Commun., 511, 2019
2A4F
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SYNTHESIS AND ACTIVITY OF N-AXYL AZACYCLIC UREA HIV-1 PROTEASE INHIBITORS WITH HIGH POTENCY AGAINST MULTIPLE DRUG RESISTANT VIRAL STRAINS.
Descriptor:Pol polyprotein, (5R,6R)-5-BENZYL-6-HYDROXY-2,4-BIS(4-HYDROXY-3-METHOXYBENZYL)-1-[3-(4-HYDROXYPHENYL)PROPANOYL]-1,2,4-TRIAZEPAN-3-ONE
Authors:Zhao, C., Sham, H., Sun, M., Lin, S., Stoll, V., Stewart, K.D., Mo, H., Vasavanonda, S., Saldivar, A., McDonald, E.
Deposit date:2005-06-28
Release date:2005-09-20
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Synthesis and activity of N-acyl azacyclic urea HIV-1 protease inhibitors with high potency against multiple drug resistant viral strains
Bioorg.Med.Chem.Lett., 15, 2005
4DQM
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REVEALING A MARINE NATURAL PRODUCT AS A NOVEL AGONIST FOR RETINOIC ACID RECEPTORS WITH A UNIQUE BINDING MODE AND ANTITUMOR ACTIVITY
Descriptor:Retinoic acid receptor alpha, Nuclear receptor coactivator 1, (5S)-4-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohex-1-en-1-yl)deca-3,7-dien-1-yl]-5-hydroxyfuran-2(5H)-one
Authors:Wang, S., Wang, Z., Lin, S., Zheng, W., Wang, R., Jin, S., Chen, J., Jin, L., Li, Y.
Deposit date:2012-02-16
Release date:2012-10-03
Last modified:2017-11-15
Method:X-RAY DIFFRACTION (2.75 Å)
Cite:Revealing a natural marine product as a novel agonist for retinoic acid receptors with a unique binding mode and inhibitory effects on cancer cells.
Biochem.J., 446, 2012
4CMP
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CRYSTAL STRUCTURE OF S. PYOGENES CAS9
Descriptor:CRISPR-ASSOCIATED ENDONUCLEASE CAS9/CSN1, SULFATE ION, MAGNESIUM ION
Authors:Jinek, M., Jiang, F., Taylor, D.W., Sternberg, S.H., Kaya, E., Ma, E., Anders, C., Hauer, M., Zhou, K., Lin, S., Kaplan, M., Iavarone, A.T., Charpentier, E., Nogales, E., Doudna, J.A.
Deposit date:2014-01-16
Release date:2014-02-12
Last modified:2014-03-26
Method:X-RAY DIFFRACTION (2.62 Å)
Cite:Structures of Cas9 Endonucleases Reveal RNA-Mediated Conformational Activation.
Science, 343, 2014
4CMQ
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CRYSTAL STRUCTURE OF MN-BOUND S.PYOGENES CAS9
Descriptor:CRISPR-ASSOCIATED ENDONUCLEASE CAS9/CSN1, MANGANESE (II) ION, SULFATE ION
Authors:Jinek, M., Jiang, F., Taylor, D.W., Sternberg, S.H., Kaya, E., Ma, E., Anders, C., Hauer, M., Zhou, K., Lin, S., Kaplan, M., Iavarone, A.T., Charpentier, E., Nogales, E., Doudna, J.A.
Deposit date:2014-01-17
Release date:2014-02-12
Last modified:2014-03-26
Method:X-RAY DIFFRACTION (3.09 Å)
Cite:Structures of Cas9 Endonucleases Reveal RNA- Mediated Conformational Activation
Science, 343, 2014
4OGC
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CRYSTAL STRUCTURE OF THE TYPE II-C CAS9 ENZYME FROM ACTINOMYCES NAESLUNDII
Descriptor:HNH endonuclease domain protein, ZINC ION, MANGANESE (II) ION, ...
Authors:Jiang, F., Ma, E., Lin, S., Doudna, J.A.
Deposit date:2014-01-15
Release date:2014-02-12
Last modified:2014-03-26
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Structures of Cas9 endonucleases reveal RNA-mediated conformational activation.
Science, 343, 2014
4OGE
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CRYSTAL STRUCTURE OF THE TYPE II-C CAS9 ENZYME FROM ACTINOMYCES NAESLUNDII
Descriptor:HNH endonuclease domain protein, ZINC ION, MAGNESIUM ION, ...
Authors:Jiang, F., Ma, E., Lin, S., Doudna, J.A.
Deposit date:2014-01-15
Release date:2014-02-12
Last modified:2014-03-26
Method:X-RAY DIFFRACTION (2.201 Å)
Cite:Structures of Cas9 endonucleases reveal RNA-mediated conformational activation.
Science, 343, 2014
6A0P
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CRYSTAL STRUCTURE OF USUTU VIRUS ENVELOPE PROTEIN IN THE PRE-FUSION STATE
Descriptor:Envelope protein
Authors:Lu, G., Chen, Z., Ye, F., Lin, S., Yang, F., Cheng, Y.
Deposit date:2018-06-06
Release date:2018-12-26
Method:X-RAY DIFFRACTION (2 Å)
Cite:Crystal structure of Usutu virus envelope protein in the pre-fusion state
Virol. J., 15, 2018
3QT0
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REVEALING A STEROID RECEPTOR LIGAND AS A UNIQUE PPARGAMMA AGONIST
Descriptor:Peroxisome proliferator-activated receptor gamma, Nuclear receptor coactivator 1 peptide, 11-(4-DIMETHYLAMINO-PHENYL)-17-HYDROXY-13-METHYL-17-PROP-1-YNYL-1,2,6,7,8,11,12,13,14,15,16,17-DODEC AHYDRO-CYCLOPENTA[A]PHENANTHREN-3-ONE
Authors:Rong, H.
Deposit date:2011-02-22
Release date:2012-02-29
Last modified:2013-08-28
Method:X-RAY DIFFRACTION (2.496 Å)
Cite:Revealing a steroid receptor ligand as a unique PPAR gamma agonist.
Cell Res., 22, 2012
2POI
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CRYSTAL STRUCTURE OF XIAP BIR1 DOMAIN (I222 FORM)
Descriptor:Baculoviral IAP repeat-containing protein 4, ZINC ION
Authors:Lin, S.
Deposit date:2007-04-26
Release date:2007-07-03
Last modified:2017-10-18
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:XIAP Induces NF-kappaB Activation via the BIR1/TAB1 Interaction and BIR1 Dimerization.
Mol.Cell, 26, 2007
3NWW
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P38 ALPHA KINASE COMPLEXED WITH A 2-AMINOTHIAZOL-5-YL-PYRIMIDINE BASED INHIBITOR
Descriptor:Mitogen-activated protein kinase 14, 1-[2-(2-{[2-(dimethylamino)ethyl]amino}-6-{2-[(1-methylethyl)amino]-1,3-thiazol-5-yl}pyrimidin-4-yl)benzyl]-3-ethylurea
Authors:Sack, J.S.
Deposit date:2010-07-12
Release date:2010-09-08
Last modified:2013-06-19
Method:X-RAY DIFFRACTION (2.09 Å)
Cite:Utilization of a nitrogen-sulfur nonbonding interaction in the design of new 2-aminothiazol-5-yl-pyrimidines as p38alpha MAP kinase inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
5U6I
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DISCOVERY OF MLI-2, AN ORALLY AVAILABLE AND SELECTIVE LRRK2 INHIBITOR THAT REDUCES BRAIN KINASE ACTIVITY
Descriptor:Mitogen-activated protein kinase 1, 3-[2-(morpholin-4-yl)pyridin-4-yl]-5-[(propan-2-yl)oxy]-1H-indazole, SULFATE ION
Authors:Scott, J.D., DeMong, D.E., Fell, M.J., Mirescu, C., Basu, K., Greshock, T.J., Morrow, J.A., Xiao, L., Hruza, A., Harris, J., Tiscia, H.E., Chang, R.K., Embrey, M.W., McCauley, J.A., Li, W., Lin, S., Liu, H., Dai, X., Baptista, M., Agnihotri, G., Columbus, J., Mei, H., Poirier, M., Zhou, X., Lin, Y., Yin, Z., Sanders, J.M., Drolet, R.E., Kern, J.T., Kennedy, M.E., Parker, E.M., Stamford, A.W., Nargund, R., Miller, M.W.
Deposit date:2016-12-08
Release date:2017-03-15
Last modified:2017-04-26
Method:X-RAY DIFFRACTION (1.69 Å)
Cite:Discovery of a 3-(4-Pyrimidinyl) Indazole (MLi-2), an Orally Available and Selective Leucine-Rich Repeat Kinase 2 (LRRK2) Inhibitor that Reduces Brain Kinase Activity.
J. Med. Chem., 60, 2017
3V3E
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CRYSTAL STRUCTURE OF THE HUMAN NUR77 LIGAND-BINDING DOMAIN
Descriptor:Nuclear receptor subfamily 4 group A member 1, GLYCEROL
Authors:Zhang, Q., Shi, C., Yang, K., Chen, Y., Zhan, Y., Wu, Q., Lin, T.
Deposit date:2011-12-13
Release date:2012-09-26
Last modified:2013-07-10
Method:X-RAY DIFFRACTION (2.06 Å)
Cite:The orphan nuclear receptor Nur77 regulates LKB1 localization and activates AMPK
Nat.Chem.Biol., 8, 2012
3V3Q
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CRYSTAL STRUCTURE OF HUMAN NUR77 LIGAND-BINDING DOMAIN IN COMPLEX WITH ETHYL 2-[2,3,4 TRIMETHOXY-6(1-OCTANOYL)PHENYL]ACETATE
Descriptor:Nuclear receptor subfamily 4 group A member 1, ethyl (2,3,4-trimethoxy-6-octanoylphenyl)acetate, GLYCEROL, ...
Authors:Zhang, Q., Shi, C., Yang, K., Chen, Y., Zhan, Y., Wu, Q., Lin, T.
Deposit date:2011-12-14
Release date:2012-09-26
Last modified:2013-07-10
Method:X-RAY DIFFRACTION (2.22 Å)
Cite:The orphan nuclear receptor Nur77 regulates LKB1 localization and activates AMPK
Nat.Chem.Biol., 8, 2012
3MVL
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P38 ALPHA MAP KINASE COMPLEXED WITH PYRROLOTRIAZINE INHIBITOR 7K
Descriptor:Mitogen-activated protein kinase 14, 4-{[5-(cyclopropylcarbamoyl)-2-methylphenyl]amino}-5-methyl-N-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
Authors:Sack, J.S.
Deposit date:2010-05-04
Release date:2010-10-13
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Discovery of 4-(5-(Cyclopropylcarbamoyl)-2-Methylphenylamino)-5-Methyl-Npropylpyrrolo[1,2-F][1,2,4] Triazine-6-Carboxamide (Bms-582949), a Clinical P38 Map Kinase Inhibitor for the Treatment of Inflammatory Diseases
J.Med.Chem., 53, 2010
3MVM
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P38 ALPHA MAP KINASE COMPLEXED WITH PYRROLOTRIAZINE INHIBITOR 7V
Descriptor:Mitogen-activated protein kinase 14, 4-{[5-(isoxazol-3-ylcarbamoyl)-2-methylphenyl]amino}-5-methyl-N-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
Authors:Sack, J.S.
Deposit date:2010-05-04
Release date:2010-10-13
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:Discovery of 4-(5-(Cyclopropylcarbamoyl)-2-Methylphenylamino)-5-Methyl-Npropylpyrrolo[1,2-F][1,2,4] Triazine-6-Carboxamide (Bms-582949), a Clinical P38? Map Kinase Inhibitor for the Treatment of Inflammatory Diseases
J.Med.Chem., 53, 2010
4BFN
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CRYSTAL STRUCTURE OF THE STARCH-BINDING DOMAIN FROM RHIZOPUS ORYZAE GLUCOAMYLASE IN COMPLEX WITH ISOMALTOTETRAOSE
Descriptor:GLUCOAMYLASE, ALPHA-D-GLUCOSE
Authors:Chu, C.H., Li, K.M., Lin, S.W., Sun, Y.J.
Deposit date:2013-03-21
Release date:2013-10-23
Last modified:2014-05-28
Method:X-RAY DIFFRACTION (1.32 Å)
Cite:Crystal Structures of Starch Binding Domain from Rhizopus Oryzae Glucoamylase in Complex with Isomaltooligosaccharide: Insights Into Polysaccharide Binding Mechanism of Cbm21 Family.
Proteins, 82, 2014
4BFO
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CRYSTAL STRUCTURE OF THE STARCH-BINDING DOMAIN FROM RHIZOPUS ORYZAE GLUCOAMYLASE IN COMPLEX WITH ISOMALTOTRIOSE
Descriptor:GLUCOAMYLASE, ALPHA-D-GLUCOSE
Authors:Chu, C.H., Li, K.M., Lin, S.W., Sun, Y.J.
Deposit date:2013-03-21
Release date:2013-10-23
Last modified:2014-05-28
Method:X-RAY DIFFRACTION (1.175 Å)
Cite:Crystal Structures of Starch Binding Domain from Rhizopus Oryzae Glucoamylase in Complex with Isomaltooligosaccharide: Insights Into Polysaccharide Binding Mechanism of Cbm21 Family.
Proteins, 82, 2014
5EK0
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HUMAN NAV1.7-VSD4-NAVAB IN COMPLEX WITH GX-936.
Descriptor:Chimera of bacterial Ion transport protein and human Sodium channel protein type 9 subunit alpha, 1,2-DIMYRISTOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 3-cyano-4-[2-[2-(1-ethylazetidin-3-yl)pyrazol-3-yl]-4-(trifluoromethyl)phenoxy]-~{N}-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
Authors:Ahuja, S., Mukund, S., Starovasnik, M.A., Koth, C.M., Payandeh, J.
Deposit date:2015-11-03
Release date:2015-12-23
Last modified:2015-12-30
Method:X-RAY DIFFRACTION (3.53 Å)
Cite:Structural basis of Nav1.7 inhibition by an isoform-selective small-molecule antagonist.
Science, 350, 2015
3SP6
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STRUCTURAL BASIS FOR ILOPROST AS A DUAL PPARALPHA/DELTA AGONIST
Descriptor:Peroxisome proliferator-activated receptor alpha, Peroxisome proliferator-activated receptor gamma coactivator 1-beta, (5E)-5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(1E,3S,4R)-3-hydroxy-4-methyloct-1-en-6-yn-1-yl]hexahydropentalen-2(1H)-ylidene]pentanoic acid
Authors:Rong, H., Li, Y.
Deposit date:2011-07-01
Release date:2011-07-20
Last modified:2014-04-16
Method:X-RAY DIFFRACTION (2.21 Å)
Cite:Structural basis for iloprost as a dual peroxisome proliferator-activated receptor alpha/delta agonist.
J.Biol.Chem., 286, 2011
3SP9
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STRUCTURAL BASIS FOR ILOPROST AS A DUAL PPARALPHA/DELTA AGONIST
Descriptor:Peroxisome proliferator-activated receptor delta, (5E)-5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(1E,3S,4R)-3-hydroxy-4-methyloct-1-en-6-yn-1-yl]hexahydropentalen-2(1H)-ylidene]pentanoic acid
Authors:Rong, H., Li, Y.
Deposit date:2011-07-01
Release date:2011-07-20
Last modified:2014-04-16
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Structural basis for iloprost as a dual peroxisome proliferator-activated receptor alpha/delta agonist.
J.Biol.Chem., 286, 2011
4WVD
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IDENTIFICATION OF A NOVEL FXR LIGAND THAT REGULATES METABOLISM
Descriptor:Nuclear receptor corepressor 1, Bile acid receptor, FORMIC ACID, ...
Authors:Wang, R., Li, Y.
Deposit date:2014-11-05
Release date:2015-02-11
Last modified:2017-09-27
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:The antiparasitic drug ivermectin is a novel FXR ligand that regulates metabolism.
Nat Commun, 4, 2013
1PRO
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HIV-1 PROTEASE DIMER COMPLEXED WITH A-98881
Descriptor:HIV-1 PROTEASE, (5R,6R)-2,4-BIS-(4-HYDROXY-3-METHOXYBENZYL)-1,5-DIBENZYL-3-OXO-6-HYDROXY-1,2,4-TRIAZACYCLOHEPTANE
Authors:Park, C.H., Kong, X.P., Dealwis, C.G.
Deposit date:1995-07-18
Release date:1996-08-17
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:A novel, picomolar inhibitor of human immunodeficiency virus type 1 protease.
J.Med.Chem., 39, 1996
2QD9
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P38 ALPHA MAP KINASE INHIBITOR BASED ON HETEROBICYCLIC SCAFFOLDS
Descriptor:Mitogen-activated protein kinase 14, 1-[5-[[3-[2,4-bis(fluoranyl)phenyl]-6,8-dihydro-5~{H}-imidazo[1,5-a]pyrazin-7-yl]carbonyl]-6-methoxy-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]-2-[(3~{R})-3-oxidanylpyrrolidin-1-yl]ethane-1,2-dione
Authors:Sack, J.S.
Deposit date:2007-06-20
Release date:2007-08-21
Last modified:2018-12-12
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Synthesis and SAR of p38alpha MAP kinase inhibitors based on heterobicyclic scaffolds.
Bioorg.Med.Chem.Lett., 17, 2007