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1WUG
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BU of 1wug by Molmil
complex structure of PCAF bromodomain with small chemical ligand NP1
Descriptor: Histone acetyltransferase PCAF, N-(3-AMINOPROPYL)-4-METHYL-2-NITROBENZENAMINE
Authors:Zeng, L, Li, J, Muller, M, Yan, S, Mujtaba, S, Pan, C, Wang, Z, Zhou, M.M.
Deposit date:2004-12-07
Release date:2005-08-16
Last modified:2024-05-29
Method:SOLUTION NMR
Cite:Selective small molecules blocking HIV-1 Tat and coactivator PCAF association
J.Am.Chem.Soc., 127, 2005
1WUM
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BU of 1wum by Molmil
Complex structure of PCAF bromodomain with small chemical ligand NP2
Descriptor: Histone acetyltransferase PCAF, N-(3-AMINOPROPYL)-2-NITROBENZENAMINE
Authors:Zeng, L, Li, J, Muller, M, Yan, S, Mujtaba, S, Pan, C, Wang, Z, Zhou, M.M.
Deposit date:2004-12-08
Release date:2005-08-16
Last modified:2024-05-29
Method:SOLUTION NMR
Cite:Selective small molecules blocking HIV-1 Tat and coactivator PCAF association
J.Am.Chem.Soc., 127, 2005
5QJ1
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BU of 5qj1 by Molmil
CRYSTAL STRUCTURE OF THE HEPATITIS C VIRUS GENOTYPE 2A STRAIN JFH1 L30S NS5B RNA-DEPENDENT RNA POLYMERASE IN COMPLEX WITH 6-(ethylamino)-2-(4-fluorophenyl)-5-(3-{[1-(5-fluoropyrimidin-2-yl)cyclopropyl]carbamoyl}-4-methoxyphenyl)-N-methyl-1-benzofuran-3-carboxamide
Descriptor: 6-(ethylamino)-2-(4-fluorophenyl)-5-(3-{[1-(5-fluoropyrimidin-2-yl)cyclopropyl]carbamoyl}-4-methoxyphenyl)-N-methyl-1-benzofuran-3-carboxamide, GLYCEROL, RNA-dependent RNA polymerase, ...
Authors:Sheriff, S.
Deposit date:2018-08-13
Release date:2018-11-21
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.17 Å)
Cite:Structure-Property Basis for Solving Transporter-Mediated Efflux and Pan-Genotypic Inhibition in HCV NS5B Inhibitors.
ACS Med Chem Lett, 9, 2018
5QJ0
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BU of 5qj0 by Molmil
CRYSTAL STRUCTURE OF THE HEPATITIS C VIRUS GENOTYPE 2A STRAIN JFH1 NS5B RNA-DEPENDENT RNA POLYMERASE IN COMPLEX WITH 6-[ethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-5-(3-{[1-(pyrimidin-2-yl)cyclopropyl]carbamoyl}phenyl)-1-benzofuran-3-carboxamide
Descriptor: 6-[ethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-5-(3-{[1-(pyrimidin-2-yl)cyclopropyl]carbamoyl}phenyl)-1-benzofuran-3-carboxamide, GLYCEROL, NONAETHYLENE GLYCOL, ...
Authors:Sheriff, S.
Deposit date:2018-08-13
Release date:2018-11-21
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.08 Å)
Cite:Structure-Property Basis for Solving Transporter-Mediated Efflux and Pan-Genotypic Inhibition in HCV NS5B Inhibitors.
ACS Med Chem Lett, 9, 2018
5X0W
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BU of 5x0w by Molmil
Molecular mechanism for the binding between Sharpin and HOIP
Descriptor: E3 ubiquitin-protein ligase RNF31, Sharpin
Authors:Liu, J, Li, F, Cheng, X, Pan, L.
Deposit date:2017-01-23
Release date:2017-10-18
Method:X-RAY DIFFRACTION (3 Å)
Cite:Structural Insights into SHARPIN-Mediated Activation of HOIP for the Linear Ubiquitin Chain Assembly
Cell Rep, 21, 2017
5TE4
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BU of 5te4 by Molmil
Crystal Structure of Broadly Neutralizing VRC01-class Antibody N6 in Complex with HIV-1 Clade G Strain X2088 gp120 Core
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, (R,R)-2,3-BUTANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Zhou, T, Kwong, P.D.
Deposit date:2016-09-20
Release date:2016-11-23
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (2.75 Å)
Cite:Identification of a CD4-Binding-Site Antibody to HIV that Evolved Near-Pan Neutralization Breadth.
Immunity, 45, 2016
3KSB
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BU of 3ksb by Molmil
Detailed structural insight into the DNA cleavage complex of type IIA topoisomerases (re-sealed form)
Descriptor: 5'-D(*AP*CP*CP*AP*AP*GP*GP*T*CP*AP*TP*GP*AP*AP*TP*GP*AP*CP*TP*AP*TP*GP*CP*AP*CP*GP*TP*AP*AP*AP*AP*CP*AP*G)-3', 5'-D(*CP*TP*GP*TP*TP*TP*TP*A*CP*GP*TP*GP*CP*AP*TP*AP*GP*TP*CP*AP*TP*TP*CP*AP*TP*GP*AP*CP*CP*TP*TP*GP*GP*T)-3', DNA topoisomerase 4 subunit A, ...
Authors:Laponogov, I, Pan, X.-S, Veselkov, D.A, McAuley, K.E, Fisher, L.M, Sanderson, M.R.
Deposit date:2009-11-21
Release date:2010-05-05
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (3.5 Å)
Cite:Structural Basis of Gate-DNA Breakage and Resealing by Type II Topoisomerases
Plos One, 5, 2010
3KSA
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BU of 3ksa by Molmil
Detailed structural insight into the DNA cleavage complex of type IIA topoisomerases (cleaved form)
Descriptor: 5'-D(*AP*CP*CP*AP*AP*GP*GP*T*CP*AP*TP*GP*AP*AP*T)-3', 5'-D(*CP*TP*GP*TP*TP*TP*TP*A*CP*GP*TP*GP*CP*AP*T)-3', 5'-D(P*AP*GP*TP*CP*AP*TP*TP*CP*AP*TP*GP*AP*CP*CP*TP*TP*GP*GP*T)-3', ...
Authors:Laponogov, I, Pan, X.-S, Veselkov, D.A, McAuley, K.E, Fisher, L.M, Sanderson, M.R.
Deposit date:2009-11-21
Release date:2010-05-05
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (3.3 Å)
Cite:Structural Basis of Gate-DNA Breakage and Resealing by Type II Topoisomerases
Plos One, 5, 2010
4WRS
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BU of 4wrs by Molmil
Crystal structure of human Pim-1 kinase in complex with an azaspiro pyrazinyl-indazole inhibitor.
Descriptor: 3-{6-[(4R)-6-azaspiro[2.5]oct-4-yloxy]pyrazin-2-yl}-5-(2,6-difluorophenyl)-1H-indazole, GLYCEROL, Serine/threonine-protein kinase pim-1
Authors:Mohr, C.
Deposit date:2014-10-25
Release date:2015-02-04
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:The discovery of novel 3-(pyrazin-2-yl)-1H-indazoles as potent pan-Pim kinase inhibitors.
Bioorg.Med.Chem.Lett., 25, 2015
7OBN
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BU of 7obn by Molmil
Structural investigations of a new L3 DNA ligase: structure-function analysis
Descriptor: ADENOSINE MONOPHOSPHATE, DNA (5'-D(*TP*TP*CP*CP*GP*AP*TP*AP*GP*TP*GP*GP*GP*GP*TP*CP*GP*CP*AP*AP*T)-3'), DNA ligase, ...
Authors:Leiros, H.-K.S, Williamson, A.
Deposit date:2021-04-23
Release date:2022-02-09
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.45 Å)
Cite:Bacteriophage origin of some minimal ATP-dependent DNA ligases: a new structure from Burkholderia pseudomallei with striking similarity to Chlorella virus ligase.
Sci Rep, 11, 2021
2FNP
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BU of 2fnp by Molmil
Crystal structure of SarA
Descriptor: Staphylococcal accessory regulator A
Authors:Liu, Y, Manna, A.C, Pan, C.H, Cheung, A.L, Zhang, G.
Deposit date:2006-01-11
Release date:2006-01-31
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Structural and function analyses of the global regulatory protein SarA from Staphylococcus aureus.
Proc.Natl.Acad.Sci.Usa, 103, 2006
2G91
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BU of 2g91 by Molmil
Crystal Structure Analysis of the an RNA nonamer r(GGUGCGC)d(BrC)r(C)
Descriptor: 5'-R(*GP*GP*UP*GP*CP*GP*CP*(CBR)P*C-3', MAGNESIUM ION
Authors:Shi, K, Pan, B, Sundaralingam, M.
Deposit date:2006-03-04
Release date:2007-04-03
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Crystal Structure of an RNA nonamer r(GGUGCGC)d(BrC)r(C) at 1.5 A resolution
To be Published
1EV0
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BU of 1ev0 by Molmil
SOLUTION STRUCTURE OF THE MINE TOPOLOGICAL SPECIFICITY DOMAIN
Descriptor: MINE
Authors:King, G.F, Maciejewski, M.W, Pan, B, Mullen, G.P.
Deposit date:2000-04-19
Release date:2000-11-01
Last modified:2024-05-22
Method:SOLUTION NMR
Cite:Structural basis for the topological specificity function of MinE.
Nat.Struct.Biol., 7, 2000
3KE0
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BU of 3ke0 by Molmil
Crystal structure of N370S Glucocerebrosidase at acidic pH.
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-alpha-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Wei, R.R, Boucher, S, Pan, C.Q, Edmunds, T.
Deposit date:2009-10-23
Release date:2010-10-27
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Crystal Structure of Glucocerebrosidase Containing the N370S Mutation, Implications for Chaperon Therapy
To be Published
4RPV
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BU of 4rpv by Molmil
co-crystal structure of Pim1 with compound 3
Descriptor: (3S)-1-{6-[5-(2,6-difluorophenyl)-2H-indazol-3-yl]pyrazin-2-yl}piperidin-3-amine, Serine/threonine-protein kinase pim-1
Authors:Huang, X.
Deposit date:2014-10-31
Release date:2015-02-04
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (3.05 Å)
Cite:The discovery of novel 3-(pyrazin-2-yl)-1H-indazoles as potent pan-Pim kinase inhibitors.
Bioorg.Med.Chem.Lett., 25, 2015
2ZNN
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BU of 2znn by Molmil
Human PPAR alpha ligand binding domain in complex with a synthetic agonist TIPP703
Descriptor: (2S)-2-(4-propoxy-3-{[({4-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]phenyl}carbonyl)amino]methyl}benzyl)butanoic acid, Peroxisome proliferator-activated receptor alpha
Authors:Oyama, T, Toyota, K, Kasuga, J, Miyachi, H, Morikawa, K.
Deposit date:2008-04-30
Release date:2009-05-05
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2.01 Å)
Cite:Adaptability and selectivity of human peroxisome proliferator-activated receptor (PPAR) pan agonists revealed from crystal structures
Acta Crystallogr.,Sect.D, 65, 2009
2ZNP
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BU of 2znp by Molmil
Human PPAR delta ligand binding domain in complex with a synthetic agonist TIPP204
Descriptor: (2S)-2-{4-butoxy-3-[({[2-fluoro-4-(trifluoromethyl)phenyl]carbonyl}amino)methyl]benzyl}butanoic acid, Peroxisome proliferator-activated receptor delta, heptyl beta-D-glucopyranoside
Authors:Oyama, T, Hirakawa, Y, Nagasawa, N, Miyachi, H, Morikawa, K.
Deposit date:2008-04-30
Release date:2009-05-05
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (3 Å)
Cite:Adaptability and selectivity of human peroxisome proliferator-activated receptor (PPAR) pan agonists revealed from crystal structures
Acta Crystallogr.,Sect.D, 65, 2009
2ZNO
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BU of 2zno by Molmil
Human PPAR gamma ligand binding domain in complex with a synthetic agonist TIPP703
Descriptor: (2S)-2-(4-propoxy-3-{[({4-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]phenyl}carbonyl)amino]methyl}benzyl)butanoic acid, Peroxisome proliferator-activated receptor gamma
Authors:Oyama, T, Waku, T, Kasuga, J, Miyachi, H, Morikawa, K.
Deposit date:2008-04-30
Release date:2009-05-05
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Adaptability and selectivity of human peroxisome proliferator-activated receptor (PPAR) pan agonists revealed from crystal structures
Acta Crystallogr.,Sect.D, 65, 2009
2ZNQ
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BU of 2znq by Molmil
Human PPAR delta ligand binding domain in complex with a synthetic agonist TIPP401
Descriptor: (2S)-2-{3-[({[2-fluoro-4-(trifluoromethyl)phenyl]carbonyl}amino)methyl]-4-methoxybenzyl}butanoic acid, Peroxisome proliferator-activated receptor delta, heptyl beta-D-glucopyranoside
Authors:Oyama, T, Hirakawa, Y, Nagasawa, N, Miyachi, H, Morikawa, K.
Deposit date:2008-04-30
Release date:2009-05-05
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:Adaptability and selectivity of human peroxisome proliferator-activated receptor (PPAR) pan agonists revealed from crystal structures
Acta Crystallogr.,Sect.D, 65, 2009
6OLD
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BU of 6old by Molmil
CSP1-cyc(Dap6E10)
Descriptor: Competence-stimulating peptide type 1
Authors:Yang, Y.
Deposit date:2019-04-16
Release date:2020-01-08
Last modified:2023-06-14
Method:SOLUTION NMR
Cite:Designing cyclic competence-stimulating peptide (CSP) analogs with pan-group quorum-sensing inhibition activity inStreptococcus pneumoniae.
Proc.Natl.Acad.Sci.USA, 117, 2020
4XKL
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BU of 4xkl by Molmil
Crystal structure of NDP52 ZF2 in complex with mono-ubiquitin
Descriptor: ACETATE ION, Calcium-binding and coiled-coil domain-containing protein 2, GLYCEROL, ...
Authors:Xie, X, Li, F, Wang, Y, Lin, Z, Chen, X, Liu, J, Pan, L.
Deposit date:2015-01-12
Release date:2015-11-11
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Molecular basis of ubiquitin recognition by the autophagy receptor CALCOCO2
Autophagy, 11, 2015
4XBS
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BU of 4xbs by Molmil
2-deoxyribose-5-phosphate aldolase mutant - E78K
Descriptor: Deoxyribose-phosphate aldolase
Authors:Jiao, X.-C, Pan, J, Xu, G.-C, Kong, X.-D, Chen, Q, Zhang, Z.-J, Xu, J.-H.
Deposit date:2014-12-17
Release date:2015-11-04
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (2.17 Å)
Cite:Efficient synthesis of a statin precursor in high space-time yield by a new aldehyde-tolerant aldolase identified from Lactobacillus brevis
Catalysis Science And Technology, 5, 2015
4XBK
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BU of 4xbk by Molmil
2-deoxyribose-5-phosphate aldolase from Lactobacillus brevis
Descriptor: ACETIC ACID, Deoxyribose-phosphate aldolase
Authors:Jiao, X.-C, Pan, J, Xu, G.-C, Kong, X.-D, Chen, Q, Zhang, Z.-J, Xu, J.-H.
Deposit date:2014-12-17
Release date:2015-11-04
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (1.951 Å)
Cite:Efficient synthesis of a statin precursor in high space-time yield by a new aldehyde-tolerant aldolase identified from Lactobacillus brevis
Catalysis Science And Technology, 5, 2015
4XMK
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BU of 4xmk by Molmil
Crystal structure of Fab of HIV-1 gp120 V3-specific human monoclonal antibody 2424 in complex with JR-FL V3 peptide
Descriptor: HIV-1 JR-FL gp120 V3 peptide, Heavy chain of HIV-1 gp120 V3-specific human monoclonal antibody 2424, Light chain of HIV-1 gp120 V3-specific human monoclonal antibody 2424
Authors:Kong, X.-P, Pan, R.
Deposit date:2015-01-14
Release date:2015-07-08
Last modified:2019-12-11
Method:X-RAY DIFFRACTION (3.179 Å)
Cite:Functional and Structural Characterization of Human V3-Specific Monoclonal Antibody 2424 with Neutralizing Activity against HIV-1 JRFL.
J.Virol., 89, 2015
1CU4
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BU of 1cu4 by Molmil
CRYSTAL STRUCTURE OF THE ANTI-PRION FAB 3F4 IN COMPLEX WITH ITS PEPTIDE EPITOPE
Descriptor: FAB HEAVY CHAIN, FAB LIGHT CHAIN, RECOGNITION PEPTIDE
Authors:Kanyo, Z.F, Pan, K.M, Williamson, R.A, Burton, D.R, Prusiner, S.B, Fletterick, R.J, Cohen, F.E.
Deposit date:1999-08-20
Release date:2000-04-17
Last modified:2018-04-04
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Antibody binding defines a structure for an epitope that participates in the PrPC-->PrPSc conformational change.
J.Mol.Biol., 293, 1999

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