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4X6N
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BU of 4x6n by Molmil
FACTOR XIA IN COMPLEX WITH THE INHIBITOR 1-{(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl}-3-[5-chloro-2-(1H-tetrazol-1-yl)benzyl]urea
分子名称: 1,2-ETHANEDIOL, 1-{(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl}-3-[5-chloro-2-(1H-tetrazol-1-yl)benzyl]urea, Coagulation factor XI, ...
著者Wei, A.
登録日2014-12-08
公開日2015-02-18
最終更新日2015-04-01
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Structure-based design of inhibitors of coagulation factor XIa with novel P1 moieties.
Bioorg.Med.Chem.Lett., 25, 2015
6TUL
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BU of 6tul by Molmil
Structure of the arginase-2-inhibitory human antigen-binding fragment Fab C0021177
分子名称: D-MALATE, Fab C0021177 heavy chain (IgG1), Fab C0021177 light chain (IgG1), ...
著者Burschowsky, D, Addyman, A, Fiedler, S, Groves, M, Haynes, S, Seewooruthun, C, Carr, M.
登録日2020-01-07
公開日2020-06-10
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.25 Å)
主引用文献Structural and functional characterization of C0021158, a high-affinity monoclonal antibody that inhibits Arginase 2 function via a novel non-competitive mechanism of action.
Mabs, 12
3SBD
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BU of 3sbd by Molmil
Crystal structure of RAC1 P29S mutant
分子名称: MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER, Ras-related C3 botulinum toxin substrate 1
著者Ha, B.H, Boggon, T.J.
登録日2011-06-03
公開日2012-07-18
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Exome sequencing identifies recurrent somatic RAC1 mutations in melanoma.
Nat.Genet., 44, 2012
6SRX
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BU of 6srx by Molmil
Structure of the arginase-2-inhibitory human antigen-binding fragment Fab C0021158
分子名称: ACETATE ION, CHLORIDE ION, Fab C0021158 heavy chain (IgG1), ...
著者Burschowsky, D, Addyman, A, Fiedler, S, Groves, M, Haynes, S, Seewooruthun, C, Carr, M.
登録日2019-09-06
公開日2020-06-10
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Structural and functional characterization of C0021158, a high-affinity monoclonal antibody that inhibits Arginase 2 function via a novel non-competitive mechanism of action.
Mabs, 12
7B14
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BU of 7b14 by Molmil
Nanobody E bound to Spike-RBD in a localized reconstruction
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, Nanobody against SARS-CoV-2, Spike protein S1
著者Hallberg, B.M, Das, H.
登録日2020-11-23
公開日2021-04-28
最終更新日2022-12-21
実験手法ELECTRON MICROSCOPY (3.79 Å)
主引用文献Structure-guided multivalent nanobodies block SARS-CoV-2 infection and suppress mutational escape
Science, 371, 2021
7B18
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BU of 7b18 by Molmil
SARS-CoV-spike bound to two neutralising nanobodies
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Nanobody against SARS-CoV-2 VHH E, ...
著者Hallberg, B.M, Das, H.
登録日2020-11-24
公開日2021-04-28
実験手法ELECTRON MICROSCOPY (2.62 Å)
主引用文献Structure-guided multivalent nanobodies block SARS-CoV-2 infection and suppress mutational escape.
Science, 371, 2021
5DNI
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BU of 5dni by Molmil
Crystal structure of Methanocaldococcus jannaschii Fumarate hydratase beta subunit
分子名称: 1,2-ETHANEDIOL, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ...
著者Jayaraman, V, Kunala, J, Balaram, H.
登録日2015-09-10
公開日2016-09-14
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Revisiting the Burden Borne by Fumarase: Enzymatic Hydration of an Olefin.
Biochemistry, 62, 2023
2FH7
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BU of 2fh7 by Molmil
Crystal structure of the phosphatase domains of human PTP SIGMA
分子名称: Receptor-type tyrosine-protein phosphatase S
著者Alvarado, J, Udupi, R, Smith, D, Koss, J, Wasserman, S.R, Ozyurt, S, Atwell, S, Powell, A, Kearins, M.C, Rooney, I, Maletic, M, Bain, K.T, Freeman, J.C, Russell, M, Thompson, D.A, Sauder, J.M, Burley, S.K, Almo, S.C, New York SGX Research Center for Structural Genomics (NYSGXRC)
登録日2005-12-23
公開日2006-01-10
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Structural genomics of protein phosphatases.
J.STRUCT.FUNCT.GENOM., 8, 2007
1YDS
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BU of 1yds by Molmil
Structure of CAMP-dependent protein kinase, alpha-catalytic subunit in complex with H8 protein kinase inhibitor [N-(2-methylamino)ethyl]-5-isoquinolinesulfonamide
分子名称: C-AMP-DEPENDENT PROTEIN KINASE, N-[2-(METHYLAMINO)ETHYL]-5-ISOQUINOLINESULFONAMIDE, PROTEIN KINASE INHIBITOR PEPTIDE
著者Engh, R.A, Girod, A, Kinzel, V, Huber, R, Bossemeyer, D.
登録日1996-07-24
公開日1997-04-01
最終更新日2024-06-05
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Crystal structures of catalytic subunit of cAMP-dependent protein kinase in complex with isoquinolinesulfonyl protein kinase inhibitors H7, H8, and H89. Structural implications for selectivity.
J.Biol.Chem., 271, 1996
1YDR
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BU of 1ydr by Molmil
STRUCTURE OF CAMP-DEPENDENT PROTEIN KINASE, ALPHA-CATALYTIC SUBUNIT IN COMPLEX WITH H7 PROTEIN KINASE INHIBITOR 1-(5-ISOQUINOLINESULFONYL)-2-METHYLPIPERAZINE
分子名称: 1-(5-ISOQUINOLINESULFONYL)-2-METHYLPIPERAZINE, C-AMP-DEPENDENT PROTEIN KINASE, PROTEIN KINASE INHIBITOR PEPTIDE
著者Engh, R.A, Girod, A, Kinzel, V, Huber, R, Bossemeyer, D.
登録日1996-07-24
公開日1997-04-01
最終更新日2024-06-05
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Crystal structures of catalytic subunit of cAMP-dependent protein kinase in complex with isoquinolinesulfonyl protein kinase inhibitors H7, H8, and H89. Structural implications for selectivity.
J.Biol.Chem., 271, 1996
1YDT
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BU of 1ydt by Molmil
STRUCTURE OF CAMP-DEPENDENT PROTEIN KINASE, ALPHA-CATALYTIC SUBUNIT IN COMPLEX WITH H89 PROTEIN KINASE INHIBITOR N-[2-(4-BROMOCINNAMYLAMINO)ETHYL]-5-ISOQUINOLINE
分子名称: C-AMP-DEPENDENT PROTEIN KINASE, N-[2-(4-BROMOCINNAMYLAMINO)ETHYL]-5-ISOQUINOLINE SULFONAMIDE, PROTEIN KINASE INHIBITOR PEPTIDE
著者Engh, R.A, Girod, A, Kinzel, V, Huber, R, Bossemeyer, D.
登録日1996-07-24
公開日1997-04-01
最終更新日2024-06-05
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Crystal structures of catalytic subunit of cAMP-dependent protein kinase in complex with isoquinolinesulfonyl protein kinase inhibitors H7, H8, and H89. Structural implications for selectivity.
J.Biol.Chem., 271, 1996
3KEP
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BU of 3kep by Molmil
Crystal structure of the autoproteolytic domain from the nuclear pore complex component NUP145 from Saccharomyces cerevisiae
分子名称: 1,2-ETHANEDIOL, Nucleoporin NUP145
著者Sampathkumar, P, Ozyurt, S.A, Do, J, Bain, K, Dickey, M, Gheyi, T, Sali, A, Kim, S.J, Phillips, J, Pieper, U, Fernandez-Martinez, J, Franke, J.D, Atwell, S, Thompson, D.A, Emtage, J.S, Wasserman, S, Rout, M, Sauder, J.M, Burley, S.K, New York SGX Research Center for Structural Genomics (NYSGXRC)
登録日2009-10-26
公開日2009-12-22
最終更新日2021-02-10
実験手法X-RAY DIFFRACTION (1.82 Å)
主引用文献Structures of the autoproteolytic domain from the Saccharomyces cerevisiae nuclear pore complex component, Nup145.
Proteins, 78, 2010
1QXW
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BU of 1qxw by Molmil
Crystal structure of Staphyloccocus aureus in complex with an aminoketone inhibitor 54135.
分子名称: (3S)-3-AMINO-1-(CYCLOPROPYLAMINO)HEPTANE-2,2-DIOL, ACETATE ION, COBALT (II) ION, ...
著者Douangamath, A, Dale, G.E, D'Arcy, A, Oefner, C.
登録日2003-09-09
公開日2004-03-16
最終更新日2024-02-14
実験手法X-RAY DIFFRACTION (1.67 Å)
主引用文献Crystal structures of staphylococcusaureus methionine aminopeptidase complexed with keto heterocycle and aminoketone inhibitors reveal the formation of a tetrahedral intermediate.
J.Med.Chem., 47, 2004
2ABD
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BU of 2abd by Molmil
THE THREE-DIMENSIONAL STRUCTURE OF ACYL-COENZYME A BINDING PROTEIN FROM BOVINE LIVER. STRUCTURAL REFINEMENT USING HETERONUCLEAR MULTIDIMENSIONAL NMR SPECTROSCOPY
分子名称: ACYL-COENZYME A BINDING PROTEIN
著者Andersen, K.V, Poulsen, F.M.
登録日1993-03-05
公開日1993-07-15
最終更新日2024-05-01
実験手法SOLUTION NMR
主引用文献The three-dimensional structure of acyl-coenzyme A binding protein from bovine liver: structural refinement using heteronuclear multidimensional NMR spectroscopy.
J.Biomol.NMR, 3, 1993
3PIS
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BU of 3pis by Molmil
Crystal Structure of Carcinoscorpius rotundicauda Serine Protease Inhibitor Domain 1
分子名称: Kazal-type serine protease inhibitor SPI-1
著者Giri, P.K, Tang, X.H, Sivaraman, J.
登録日2010-11-08
公開日2010-12-08
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Modifying the Substrate Specificity of Carcinoscorpius rotundicauda Serine Protease Inhibitor Domain 1 to Target Thrombin
To be Published
3QTL
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BU of 3qtl by Molmil
Structural Basis for Dual-inhibition Mechanism of a Non-classical Kazal-type Serine Protease Inhibitor from Horseshoe Crab in Complex with Subtilisin
分子名称: Kazal-type serine protease inhibitor SPI-1, Subtilisin-like serin protease
著者Shenoy, R.T, Sivaraman, J.
登録日2011-02-23
公開日2011-06-01
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Structural basis for dual-inhibition mechanism of a non-classical kazal-type serine protease inhibitor from horseshoe crab in complex with subtilisin.
Plos One, 6, 2011
6XDB
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BU of 6xdb by Molmil
Crystal structure of IRE1a in complex with G-6904
分子名称: 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 4-amino-N-(6-chloro-2-fluoro-3-{[(2-fluorophenyl)sulfonyl]amino}phenyl)-6-(1,3-dimethyl-1H-pyrazol-4-yl)quinazoline-8-carboxamide, Serine/threonine-protein kinase/endoribonuclease IRE1
著者Wallweber, H.A, Weiru, W.
登録日2020-06-10
公開日2021-04-21
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.45 Å)
主引用文献Identification of BRaf-Sparing Amino-Thienopyrimidines with Potent IRE1 alpha Inhibitory Activity.
Acs Med.Chem.Lett., 11, 2020
6XDD
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BU of 6xdd by Molmil
Crystal structure of IRE1 in complex with G-3053
分子名称: 4-[(trans-4-aminocyclohexyl)amino]-N-(6-chloro-3-{[(2,5-difluorophenyl)sulfonyl]amino}-2-fluorophenyl)thieno[3,2-d]pyrimidine-7-carboxamide, Serine/threonine-protein kinase/endoribonuclease IRE1
著者Ackerly-Wallweber, H, Wang, W.
登録日2020-06-10
公開日2021-04-21
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Identification of BRaf-Sparing Amino-Thienopyrimidines with Potent IRE1 alpha Inhibitory Activity.
Acs Med.Chem.Lett., 11, 2020
1WUT
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BU of 1wut by Molmil
Acyl Ureas as Human Liver Glycogen Phosphorylase Inhibitors for the Treatment of Type 2 Diabetes
分子名称: 7-[2,6-DICHLORO-4-({[(2-CHLOROBENZOYL)AMINO]CARBONYL}AMINO)PHENOXY]HEPTANOIC ACID, Glycogen phosphorylase, muscle form, ...
著者Klabunde, T, Wendt, K.U, Kadereit, D, Brachvogel, V, Burger, H.-J, Herling, A.W, Oikonomakos, N.G, Kosmopoulou, M.N, Schmoll, D, Sarubbi, E, von Roedern, E, Schonafinger, K, Defossa, E.
登録日2004-12-08
公開日2005-12-08
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (2.26 Å)
主引用文献Crystallographic studies on acyl ureas, a new class of glycogen phosphorylase inhibitors, as potential antidiabetic drugs
Protein Sci., 14, 2005
6LXY
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BU of 6lxy by Molmil
IRAK4 in complex with inhibitor
分子名称: Interleukin-1 receptor-associated kinase 4, N-[(2R)-2-fluoranyl-3-methyl-3-oxidanyl-butyl]-6-[(6-fluoranylpyrazolo[1,5-a]pyrimidin-5-yl)amino]-4-(propan-2-ylamino)pyridine-3-carboxamide, SULFATE ION
著者Ghosh, K, Bose, S.
登録日2020-02-12
公開日2020-11-25
実験手法X-RAY DIFFRACTION (2.19 Å)
主引用文献Optimization of Nicotinamides as Potent and Selective IRAK4 Inhibitors with Efficacy in a Murine Model of Psoriasis.
Acs Med.Chem.Lett., 11, 2020
5AO1
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BU of 5ao1 by Molmil
Crystal structure of human SAMHD1 (amino acid residues 115-583) bound to ddGTP
分子名称: 2'-3'-DIDEOXYGUANOSINE-5'-TRIPHOSPHATE, DEOXYNUCLEOSIDE TRIPHOSPHATE TRIPHOSPHOHYDROLASE SAMHD1, FE (III) ION, ...
著者Schwefel, D, Taylor, I.A.
登録日2015-09-09
公開日2015-10-14
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.545 Å)
主引用文献Phospho-Dependent Regulation of Samhd1 Oligomerisation Couples Catalysis and Restriction.
Plos Pathog., 11, 2015
1RXD
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BU of 1rxd by Molmil
Crystal structure of human protein tyrosine phosphatase 4A1
分子名称: protein tyrosine phosphatase type IVA, member 1; Protein tyrosine phosphatase IVA1
著者Sun, J.P, Fedorov, A.A, Almo, S.C, Zhang, Z.Y, Burley, S.K, New York SGX Research Center for Structural Genomics (NYSGXRC)
登録日2003-12-18
公開日2004-12-28
最終更新日2021-02-03
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Structural genomics of protein phosphatases.
J.STRUCT.FUNCT.GENOM., 8, 2007
5AO0
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BU of 5ao0 by Molmil
Crystal structure of human SAMHD1 (amino acid residues 41-583) bound to ddGTP
分子名称: 2'-3'-DIDEOXYGUANOSINE-5'-TRIPHOSPHATE, DEOXYNUCLEOSIDE TRIPHOSPHATE TRIPHOSPHOHYDROLASE SAMHD1, FE (III) ION, ...
著者Schwefel, D, Taylor, I.A.
登録日2015-09-09
公開日2015-10-14
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (3.731 Å)
主引用文献Phospho-Dependent Regulation of Samhd1 Oligomerisation Couples Catalysis and Restriction.
Plos Pathog., 11, 2015
5AO3
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BU of 5ao3 by Molmil
Crystal structure of human SAMHD1 (amino acid residues 115-626) bound to GTP
分子名称: DEOXYNUCLEOSIDE TRIPHOSPHATE TRIPHOSPHOHYDROLASE SAMHD1, FE (III) ION, GUANOSINE-5'-TRIPHOSPHATE, ...
著者Schwefel, D, Taylor, I.A.
登録日2015-09-09
公開日2016-04-20
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (3.004 Å)
主引用文献Phospho-Dependent Regulation of Samhd1 Oligomerisation Couples Catalysis and Restriction.
Plos Pathog., 11, 2015
5AO4
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Crystal structure of in vitro phosphorylated human SAMHD1 (amino acid residues 115-626) bound to GTP
分子名称: DEOXYNUCLEOSIDE TRIPHOSPHATE TRIPHOSPHOHYDROLASE SAMHD1, FE (III) ION, GUANOSINE-5'-TRIPHOSPHATE
著者Arnold, L.H, Schwefel, D, Taylor, I.A.
登録日2015-09-09
公開日2015-10-14
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (3.7 Å)
主引用文献Phospho-Dependent Regulation of Samhd1 Oligomerisation Couples Catalysis and Restriction.
Plos Pathog., 11, 2015

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