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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
1DDJ
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CRYSTAL STRUCTURE OF HUMAN PLASMINOGEN CATALYTIC DOMAIN
Descriptor:PLASMINOGEN
Authors:Wang, X., Terzyan, S., Tang, J., Loy, J., Lin, X., Zhang, X.
Deposit date:1999-11-10
Release date:2000-02-18
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:Human plasminogen catalytic domain undergoes an unusual conformational change upon activation.
J.Mol.Biol., 295, 2000
5V56
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2.9A XFEL STRUCTURE OF THE MULTI-DOMAIN HUMAN SMOOTHENED RECEPTOR (WITH E194M MUTATION) IN COMPLEX WITH TC114
Descriptor:Smoothened homolog,Flavodoxin,Smoothened homolog, N-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-4-nitro-2-(trifluoromethyl)benzamide, FLAVIN MONONUCLEOTIDE, ...
Authors:Zhang, X., Zhao, F., Wu, Y., Yang, J., Han, G.W., Zhao, S., Ishchenko, A., Ye, L., Lin, X., Ding, K., Dharmarajan, V., Griffin, P.R., Gati, C., Nelson, G., Hunter, M.S., Hanson, M.A., Cherezov, V., Stevens, R.C., Tan, W., Tao, H., Xu, F.
Deposit date:2017-03-13
Release date:2017-05-24
Last modified:2017-06-21
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Crystal structure of a multi-domain human smoothened receptor in complex with a super stabilizing ligand.
Nat Commun, 8, 2017
5V57
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3.0A SYN STRUCTURE OF THE MULTI-DOMAIN HUMAN SMOOTHENED RECEPTOR IN COMPLEX WITH TC114
Descriptor:Smoothened homolog,Flavodoxin,Smoothened homolog, N-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-4-nitro-2-(trifluoromethyl)benzamide, FLAVIN MONONUCLEOTIDE, ...
Authors:Zhang, X., Zhao, F., Wu, Y., Yang, J., Han, G.W., Zhao, S., Ishchenko, A., Ye, L., Lin, X., Ding, K., Dharmarajan, V., Griffin, P.R., Gati, C., Nelson, G., Hunter, M.S., Hanson, M.A., Cherezov, V., Stevens, R.C., Tan, W., Tao, H., Xu, F.
Deposit date:2017-03-13
Release date:2017-05-24
Last modified:2017-06-21
Method:X-RAY DIFFRACTION (3 Å)
Cite:Crystal structure of a multi-domain human smoothened receptor in complex with a super stabilizing ligand.
Nat Commun, 8, 2017
1FKN
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STRUCTURE OF BETA-SECRETASE COMPLEXED WITH INHIBITOR
Descriptor:MEMAPSIN 2, inhibitor
Authors:Hong, L., Koelsch, G., Lin, X., Wu, S., Terzyan, S., Ghosh, A., Zhang, X.C., Tang, J.
Deposit date:2000-08-09
Release date:2000-10-09
Last modified:2012-12-12
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structure of the protease domain of memapsin 2 (beta-secretase) complexed with inhibitor.
Science, 290, 2000
3KB9
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EPI-ISOZIZAENE SYNTHASE: COMPLEX WITH MG, INORGANIC PYROPHOSPHATE AND BENZYL TRIETHYL AMMONIUM CATION
Descriptor:Epi-isozizaene synthase, MAGNESIUM ION, PYROPHOSPHATE 2-, ...
Authors:Aaron, J.A., Lin, X., Cane, D.E., Christianson, D.W.
Deposit date:2009-10-20
Release date:2010-02-09
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.598 Å)
Cite:Structure of Epi-Isozizaene Synthase from Streptomyces coelicolor A3(2), a Platform for New Terpenoid Cyclization Templates
Biochemistry, 49, 2010
3KBK
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EPI-ISOZIZAENE SYNTHASE COMPLEXED WITH HG
Descriptor:Epi-isozizaene synthase, MERCURY (II) ION, SULFATE ION, ...
Authors:Aaron, J.A., Lin, X., Cane, D.E., Christianson, D.W.
Deposit date:2009-10-20
Release date:2010-02-09
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structure of Epi-Isozizaene Synthase from Streptomyces coelicolor A3(2), a Platform for New Terpenoid Cyclization Templates
Biochemistry, 49, 2010
3LG5
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F198A EPI-ISOZIZAENE SYNTHASE: COMPLEX WITH MG, INORGANIC PYROPHOSPHATE AND BENZYL TRIETHYL AMMONIUM CATION
Descriptor:Epi-isozizaene synthase, MAGNESIUM ION, PYROPHOSPHATE 2-, ...
Authors:Aaron, J.A., Lin, X., Cane, D.E., Christianson, D.W.
Deposit date:2010-01-19
Release date:2010-02-09
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.641 Å)
Cite:Structure of Epi-Isozizaene Synthase from Streptomyces coelicolor A3(2), a Platform for New Terpenoid Cyclization Templates
Biochemistry, 49, 2010
3LGK
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D99N EPI-ISOZIZAENE SYNTHASE
Descriptor:Epi-isozizaene synthase, SULFATE ION
Authors:Aaron, J.A., Lin, X., Cane, D.E., Christianson, D.W.
Deposit date:2010-01-20
Release date:2010-02-09
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.892 Å)
Cite:Structure of Epi-Isozizaene Synthase from Streptomyces coelicolor A3(2), a Platform for New Terpenoid Cyclization Templates
Biochemistry, 49, 2010
5Z38
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CRYSTAL STRUCTURE OF CSRA BOUND TO CEST
Descriptor:CesT protein, Truncated-CsrA, wild type CsrA
Authors:Ye, F., Yang, F., Yu, R., Lin, X., Qi, J., Chen, Z., Gao, G.F., Lu, G.
Deposit date:2018-01-05
Release date:2018-04-04
Method:X-RAY DIFFRACTION (2.292 Å)
Cite:Molecular basis of binding between the global post-transcriptional regulator CsrA and the T3SS chaperone CesT
Nat Commun, 9, 2018
2GU8
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DISCOVERY OF 2-PYRIMIDYL-5-AMIDOTHIOPHENES AS NOVEL AND POTENT INHIBITORS FOR AKT: SYNTHESIS AND SAR STUDIES
Descriptor:CAMP-dependent protein kinase, alpha-catalytic subunit, inhibitor of CAMP-dependent protein kinase, ...
Authors:Murray, J.M.
Deposit date:2006-04-28
Release date:2007-05-01
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Discovery of 2-pyrimidyl-5-amidothiophenes as potent inhibitors for AKT: synthesis and SAR studies
Bioorg.Med.Chem.Lett., 16, 2006
4U93
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CRYSTAL STRUCTURE OF HSP90-ALPHA N-DOMAIN BOUND TO THE INHIBITOR NVP-HSP990
Descriptor:Heat shock protein HSP 90-alpha, (7R)-2-amino-7-[4-fluoro-2-(6-methoxypyridin-2-yl)phenyl]-4-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-5(6H)-one
Authors:Bellamacina, C.R., Shafer, C.M., Bussiere, D.
Deposit date:2014-08-05
Release date:2014-11-19
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Design, Structure-Activity Relationship, and in Vivo Characterization of the Development Candidate NVP-HSP990.
J.Med.Chem., 57, 2014
4W7T
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CRYSTAL STRUCTURE OF HSP90-ALPHA N-DOMAIN BOUND TO THE INHIBITOR NVP-HSP990
Descriptor:Heat shock protein HSP 90-alpha, (7S)-2-amino-4-methyl-7-phenyl-7,8-dihydroquinazolin-5(6H)-one
Authors:Bellamacina, C.R., Shafer, C.M., Bussiere, D.
Deposit date:2014-08-22
Release date:2014-11-26
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Design, Structure-Activity Relationship, and in Vivo Characterization of the Development Candidate NVP-HSP990.
J.Med.Chem., 57, 2014
1BML
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COMPLEX OF THE CATALYTIC DOMAIN OF HUMAN PLASMIN AND STREPTOKINASE
Descriptor:PLASMIN, STREPTOKINASE
Authors:Wang, X., Zhang, X.C.
Deposit date:1999-05-25
Release date:1999-08-02
Last modified:2018-03-14
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Crystal structure of the catalytic domain of human plasmin complexed with streptokinase.
Science, 281, 1998
4JZR
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STRUCTURE OF PROLYL HYDROXYLASE DOMAIN-CONTAINING PROTEIN (PHD) WITH INHIBITORS
Descriptor:Egl nine homolog 1, NICKEL (II) ION, 2-(biphenyl-4-yl)-8-[(1-methyl-1H-imidazol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one, ...
Authors:Ma, Y., Yang, L.
Deposit date:2013-04-03
Release date:2013-10-30
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Novel complex crystal structure of prolyl hydroxylase domain-containing protein 2 (PHD2): 2,8-Diazaspiro[4.5]decan-1-ones as potent, orally bioavailable PHD2 inhibitors
Bioorg.Med.Chem., 21, 2013
5GMZ
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HEPATITIS B VIRUS CORE PROTEIN Y132A MUTANT IN COMPLEX WITH 4-METHYL HETEROARYLDIHYDROPYRIMIDINE
Descriptor:Core protein, ISOPROPYL ALCOHOL, (2S)-4,4-difluoro-1-[[(4S)-4-(4-fluorophenyl)-5-methoxycarbonyl-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidin-6-yl]methyl]pyrrolidine-2-carboxylic acid, ...
Authors:Xu, Z.H., Zhou, Z.
Deposit date:2016-07-18
Release date:2016-08-10
Last modified:2016-09-07
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Design and Synthesis of Orally Bioavailable 4-Methyl Heteroaryldihydropyrimidine Based Hepatitis B Virus (HBV) Capsid Inhibitors
J.Med.Chem., 59, 2016
4WAF
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CRYSTAL STRUCTURE OF A NOVEL TETRAHYDROPYRAZOLO[1,5-A]PYRAZINE IN AN ENGINEERED PI3K ALPHA
Descriptor:Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform, Phosphatidylinositol 3-kinase regulatory subunit alpha, N,N-dimethyl-4-[(6R)-6-methyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl]benzenesulfonamide
Authors:Knapp, M.S., Elling, R.A.
Deposit date:2014-08-29
Release date:2014-12-31
Last modified:2015-01-28
Method:X-RAY DIFFRACTION (2.39 Å)
Cite:Structure-Based Drug Design of Novel Potent and Selective Tetrahydropyrazolo[1,5-a]pyrazines as ATR Inhibitors.
Acs Med.Chem.Lett., 6, 2015
5UEU
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BRD4_BD2_A-1107604
Descriptor:Bromodomain-containing protein 4, methyl [(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetate
Authors:Park, C.H.
Deposit date:2017-01-03
Release date:2017-05-10
Last modified:2017-05-24
Method:X-RAY DIFFRACTION (2.26 Å)
Cite:Fragment-Based, Structure-Enabled Discovery of Novel Pyridones and Pyridone Macrocycles as Potent Bromodomain and Extra-Terminal Domain (BET) Family Bromodomain Inhibitors.
J. Med. Chem., 60, 2017
5UEW
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BRD2 BROMODOMAIN2 WITH A-1360579
Descriptor:Bromodomain-containing protein 2, N-[3-(4-methoxy-1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-4-phenoxyphenyl]methanesulfonamide
Authors:Park, C.H.
Deposit date:2017-01-03
Release date:2017-05-10
Last modified:2017-05-24
Method:X-RAY DIFFRACTION (1.83 Å)
Cite:Fragment-Based, Structure-Enabled Discovery of Novel Pyridones and Pyridone Macrocycles as Potent Bromodomain and Extra-Terminal Domain (BET) Family Bromodomain Inhibitors.
J. Med. Chem., 60, 2017
5UEX
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BRD4_BD2_A-1497627
Descriptor:Bromodomain-containing protein 4, 17-{[ethyl(dihydroxy)-lambda~4~-sulfanyl]amino}-11,13-difluoro-2-methyl-6,7,8,9-tetrahydrodibenzo[4,5:7,8][1,6]dioxacyclododecino[3,2-c]pyridin-3(2H)-one
Authors:Park, C.H.
Deposit date:2017-01-03
Release date:2017-05-10
Last modified:2017-05-24
Method:X-RAY DIFFRACTION (2.29 Å)
Cite:Fragment-Based, Structure-Enabled Discovery of Novel Pyridones and Pyridone Macrocycles as Potent Bromodomain and Extra-Terminal Domain (BET) Family Bromodomain Inhibitors.
J. Med. Chem., 60, 2017
5UEY
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BRD4_BD2_A-1412838
Descriptor:Bromodomain-containing protein 4, 5-[2-(2,4-difluorophenoxy)-5-{[ethyl(dihydroxy)-lambda~4~-sulfanyl]amino}phenyl]-4-ethoxy-1-methylpyridin-2(1H)-one
Authors:Park, C.H.
Deposit date:2017-01-03
Release date:2017-05-10
Last modified:2017-05-24
Method:X-RAY DIFFRACTION (2.41 Å)
Cite:Fragment-Based, Structure-Enabled Discovery of Novel Pyridones and Pyridone Macrocycles as Potent Bromodomain and Extra-Terminal Domain (BET) Family Bromodomain Inhibitors.
J. Med. Chem., 60, 2017
5UEZ
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BRD4_BD2_A-1342843
Descriptor:Bromodomain-containing protein 4, 5-methoxy-2-methyl-6-(2-phenoxyphenyl)pyridazin-3(2H)-one
Authors:Park, C.H.
Deposit date:2017-01-03
Release date:2017-05-10
Last modified:2017-05-24
Method:X-RAY DIFFRACTION (1.51 Å)
Cite:Fragment-Based, Structure-Enabled Discovery of Novel Pyridones and Pyridone Macrocycles as Potent Bromodomain and Extra-Terminal Domain (BET) Family Bromodomain Inhibitors.
J. Med. Chem., 60, 2017
5UF0
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BRD4_BD2-A-35165
Descriptor:Bromodomain-containing protein 4, 2-methyl-5-(methylamino)-6-phenylpyridazin-3(2H)-one
Authors:Park, C.H.
Deposit date:2017-01-03
Release date:2017-06-28
Method:X-RAY DIFFRACTION (1.35 Å)
Cite:Fragment-Based, Structure-Enabled Discovery of Novel Pyridones and Pyridone Macrocycles as Potent Bromodomain and Extra-Terminal Domain (BET) Family Bromodomain Inhibitors.
J. Med. Chem., 60, 2017
5X8F
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TERNARY COMPLEX STRUCTURE OF A DOUBLE MUTANT I454RA456K OF O-SUCCINYLBENZOATE COA SYNTHETASE (MENE) FROM BACILLUS SUBTILIS BOUND WITH AMP AND ITS PRODUCT ANALOGUE OSB-NCOA AT 1.76 ANGSTROM
Descriptor:2-succinylbenzoate--CoA ligase, o-succinylbenzoyl-N-coenzyme A, ADENOSINE MONOPHOSPHATE, ...
Authors:Chen, Y., Guo, Z.
Deposit date:2017-03-02
Release date:2017-06-07
Last modified:2017-08-09
Method:X-RAY DIFFRACTION (1.763 Å)
Cite:Crystal structure of the thioesterification conformation of Bacillus subtilis o-succinylbenzoyl-CoA synthetase reveals a distinct substrate-binding mode
J. Biol. Chem., 292, 2017
5X8G
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BINARY COMPLEX STRUCTURE OF A DOUBLE MUTANT I454RA456K OF O-SUCCINYLBENZOATE COA SYNTHETASE (MENE) FROM BACILLUS SUBTILIS BOUND WITH ITS PRODUCT ANALOGUE OSB-NCOA AT 1.90 ANGSTROM
Descriptor:2-succinylbenzoate--CoA ligase, o-succinylbenzoyl-N-coenzyme A, MAGNESIUM ION, ...
Authors:Chen, Y., Guo, Z.
Deposit date:2017-03-02
Release date:2017-06-07
Last modified:2017-08-09
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Crystal structure of the thioesterification conformation of Bacillus subtilis o-succinylbenzoyl-CoA synthetase reveals a distinct substrate-binding mode
J. Biol. Chem., 292, 2017
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