4MXV
 
 | | Structure of Lymphotoxin alpha bound to anti-LTa Fab | | Descriptor: | Lymphotoxin-alpha, anti-Lymphotoxin alpha antibody heavy chain, anti-Lymphotoxin alpha antibody light chain | | Authors: | Yin, J.P, Hymowitz, S.G. | | Deposit date: | 2013-09-26 | | Release date: | 2013-11-13 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Dimerization of LT beta R by LT alpha 1 beta 2 is necessary and sufficient for signal transduction.
Proc.Natl.Acad.Sci.USA, 110, 2013
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7RWN
 | | Crystal Structure of BPTF bromodomain in complex with 4-chloro-5-{4-[(dimethylamino)methyl]anilino}-2-methylpyridazin-3(2H)-one | | Descriptor: | 1,2-ETHANEDIOL, 4-chloro-5-{4-[(dimethylamino)methyl]anilino}-2-methylpyridazin-3(2H)-one, Nucleosome-remodeling factor subunit BPTF | | Authors: | Zahid, H, Buchholz, C, Johnson, J.A, Shi, K, Aihara, H, Pomerantz, W.C.K. | | Deposit date: | 2021-08-20 | | Release date: | 2022-08-24 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.39 Å) | | Cite: | New Design Rules for Developing Potent Cell-Active Inhibitors of the Nucleosome Remodeling Factor (NURF) via BPTF Bromodomain Inhibition.
J.Med.Chem., 64, 2021
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7Y11
 | | Crystal structure of AtSFH5-Sec14 in complex with egg PA | | Descriptor: | (2R)-1-(hexadecanoyloxy)-3-(phosphonooxy)propan-2-yl (9Z)-octadec-9-enoate, CHLORIDE ION, NICKEL (II) ION, ... | | Authors: | Lu, Y.Q, Wang, X.Q, Luo, Z.P, Wu, J.W. | | Deposit date: | 2022-06-06 | | Release date: | 2023-04-19 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Arabidopsis Sec14 proteins (SFH5 and SFH7) mediate interorganelle transport of phosphatidic acid and regulate chloroplast development.
Proc.Natl.Acad.Sci.USA, 120, 2023
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3V50
 | | Complex of SHV S130G mutant beta-lactamase complexed to SA2-13 | | Descriptor: | (3R)-4-[(4-CARBOXYBUTANOYL)OXY]-N-[(1E)-3-OXOPROP-1-EN-1-YL]-3-SULFINO-D-VALINE, Beta-lactamase, CYCLOHEXYL-HEXYL-BETA-D-MALTOSIDE | | Authors: | Wei, K, van den Akker, F. | | Deposit date: | 2011-12-15 | | Release date: | 2012-08-08 | | Last modified: | 2024-11-27 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | The importance of the trans-enamine intermediate as a beta-lactamase inhibition strategy probed in inhibitor-resistant SHV beta-lactamase variants.
Chemmedchem, 7, 2012
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7RXU
 | | Crystal structure of Cj1090c | | Descriptor: | 1,2-ETHANEDIOL, GLYCEROL, Lipoprotein | | Authors: | Kim, Y, Yeo, H.J. | | Deposit date: | 2021-08-23 | | Release date: | 2022-08-31 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Crystal structure of Campylobacter jejuni lipoprotein Cj1090c.
Proteins, 91, 2023
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1ZL7
 | | Crystal structure of catalytically-active phospholipase A2 with bound calcium | | Descriptor: | CALCIUM ION, GLYCEROL, hypotensive phospholipase A2 | | Authors: | Murakami, M.T, Cintra, A.C, Gabdoulkhakov, A, Genov, N, Betzel, C, Arni, R.K. | | Deposit date: | 2005-05-05 | | Release date: | 2006-04-25 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Insights into metal ion binding in phospholipases A(2): ultra high-resolution crystal structures of an acidic phospholipase A(2) in the Ca(2+) free and bound states.
Biochimie, 88, 2006
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5F0L
 | | Structure of retromer VPS26-VPS35 subunits bound to SNX3 and DMT1 | | Descriptor: | 1,2-ETHANEDIOL, GLYCEROL, Natural resistance-associated macrophage protein 2, ... | | Authors: | Lucas, M, Gershlick, D, Vidaurrazaga, A, Rojas, A.L, Bonifacino, J.S, Hierro, A. | | Deposit date: | 2015-11-27 | | Release date: | 2016-12-07 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Structural Mechanism for Cargo Recognition by the Retromer Complex.
Cell, 167, 2016
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4N4E
 | | Thermolysin in complex with UBTLN58 | | Descriptor: | CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ... | | Authors: | Krimmer, S.G, Heine, A, Klebe, G. | | Deposit date: | 2013-10-08 | | Release date: | 2014-04-02 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.13 Å) | | Cite: | Methyl, Ethyl, Propyl, Butyl: Futile But Not for Water, as the Correlation of Structure and Thermodynamic Signature Shows in a Congeneric Series of Thermolysin Inhibitors.
Chemmedchem, 4, 2014
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2OLE
 | | Crystal Structure Of Human Dipeptidyl Peptidase IV (DPPIV) Complex With Cyclic Hydrazine Derivatives | | Descriptor: | (2R)-4-(2-BENZOYL-1,2-DIAZEPAN-1-YL)-4-OXO-1-(2,4,5-TRIFLUOROPHENYL)BUTAN-2-AMINE, Dipeptidyl peptidase 4 | | Authors: | Kim, S.S, Ahn, J.H, Lee, J.O. | | Deposit date: | 2007-01-19 | | Release date: | 2008-01-22 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Synthesis, biological evaluation and structural determination of beta-aminoacyl-containing cyclic hydrazine derivatives as dipeptidyl peptidase IV (DPP-IV) inhibitors
Bioorg.Med.Chem.Lett., 17, 2007
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1YVF
 | | Hepatitis C virus NS5B RNA-dependent RNA polymerase complex with inhibitor PHA-00729145 | | Descriptor: | (2Z)-2-(BENZOYLAMINO)-3-[4-(2-BROMOPHENOXY)PHENYL]-2-PROPENOIC ACID, CHLORIDE ION, GLYCEROL, ... | | Authors: | Pfefferkorn, J.A, Greene, M.L, Nugent, R.A, Gross, R.J, Mitchell, M.A, Finzel, B.C, Harris, M.S, Wells, P.A, Shelly, J.A, Anstadt, R.A, Kilkuskie, R.E, Kopta, L.A, Schwende, F.J. | | Deposit date: | 2005-02-15 | | Release date: | 2005-04-19 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Inhibitors of HCV NS5B polymerase. Part 1: Evaluation of the southern region of (2Z)-2-(benzoylamino)-3-(5-phenyl-2-furyl)acrylic acid.
Bioorg.Med.Chem.Lett., 15, 2005
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9FXU
 | | Crystal Structure of Autotaxin (ENPP2) with Type VI Inhibitor, a Novel Class of Inhibitors with Three-Point Lock Binding Mode | | Descriptor: | CALCIUM ION, GLYCEROL, IODIDE ION, ... | | Authors: | Borza, R, Joosten, R.P, Perrakis, A. | | Deposit date: | 2024-07-02 | | Release date: | 2025-04-23 | | Last modified: | 2025-04-30 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Design, Synthesis, and Biological Implications of Autotaxin inhibitors with a Three-Point lock binding mode.
Bioorg.Med.Chem., 124, 2025
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4MTW
 | | Thermolysin in complex with UBTLN36 | | Descriptor: | CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ... | | Authors: | Krimmer, S.G, Heine, A, Klebe, G. | | Deposit date: | 2013-09-20 | | Release date: | 2014-04-02 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.32 Å) | | Cite: | Methyl, Ethyl, Propyl, Butyl: Futile But Not for Water, as the Correlation of Structure and Thermodynamic Signature Shows in a Congeneric Series of Thermolysin Inhibitors.
Chemmedchem, 4, 2014
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4MUD
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9FXY
 | | Crystal Structure of Autotaxin (ENPP2) with Type IV Inhibitor | | Descriptor: | 3-(3-((4-(4-fluorophenyl)thiazol-2-yl)(methyl)amino)-6-(1-(methylsulfonyl)piperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl)propanenitrile, CALCIUM ION, GLYCEROL, ... | | Authors: | Borza, R, Joosten, R.P, Perrakis, A. | | Deposit date: | 2024-07-02 | | Release date: | 2025-04-23 | | Last modified: | 2025-04-30 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Design, Synthesis, and Biological Implications of Autotaxin inhibitors with a Three-Point lock binding mode.
Bioorg.Med.Chem., 124, 2025
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3UUE
 | | Crystal structure of mono- and diacylglycerol lipase from Malassezia globosa | | Descriptor: | CHLORIDE ION, GLYCEROL, LIP1, ... | | Authors: | Xu, T, Xu, J, Hou, S, Liu, J. | | Deposit date: | 2011-11-28 | | Release date: | 2012-04-25 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Crystal structure of a mono- and diacylglycerol lipase from Malassezia globosa reveals a novel lid conformation and insights into the substrate specificity.
J.Struct.Biol., 178, 2012
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4MWP
 | | Thermolysin in complex with UBTLN46 | | Descriptor: | CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ... | | Authors: | Krimmer, S.G, Heine, A, Klebe, G. | | Deposit date: | 2013-09-25 | | Release date: | 2014-04-02 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.23 Å) | | Cite: | Methyl, Ethyl, Propyl, Butyl: Futile But Not for Water, as the Correlation of Structure and Thermodynamic Signature Shows in a Congeneric Series of Thermolysin Inhibitors.
Chemmedchem, 4, 2014
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2P8S
 | | Human dipeptidyl peptidase IV/CD26 in complex with a cyclohexalamine inhibitor | | Descriptor: | (1S,2R,5S)-5-[3-(TRIFLUOROMETHYL)-5,6-DIHYDRO[1,2,4]TRIAZOLO[4,3-A]PYRAZIN-7(8H)-YL]-2-(2,4,5-TRIFLUOROPHENYL)CYCLOHEXANAMINE, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Scapin, G, Biftu, T. | | Deposit date: | 2007-03-23 | | Release date: | 2007-05-22 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Rational design of a novel, potent, and orally bioavailable cyclohexylamine DPP-4 inhibitor by application of molecular modeling and X-ray crystallography of sitagliptin
Bioorg.Med.Chem.Lett., 17, 2007
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7XZN
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3MNN
 | | A Ruthenium Antitumour Agent Forms Specific Histone Protein Adducts in the Nucleosome Core | | Descriptor: | 1,3,5-triaza-7-phosphatricyclo[3.3.1.1~3,7~]decane, 1-methyl-4-(1-methylethyl)benzene, DNA (145-MER), ... | | Authors: | Ong, M.S, Davey, C.A. | | Deposit date: | 2010-04-22 | | Release date: | 2011-04-06 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | A ruthenium antimetastasis agent forms specific histone protein adducts in the nucleosome core
Chemistry, 17, 2011
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7XYJ
 | | Structure of WSSV thymidylate synthase in complex with dUMP | | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, PENTAETHYLENE GLYCOL, ... | | Authors: | Ma, Q, Liu, C, Zang, K. | | Deposit date: | 2022-06-01 | | Release date: | 2023-06-07 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.275 Å) | | Cite: | Structure of WSSV thymidylate synthase in complex with dUMP
To Be Published
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5EVB
 | | Crystal structure of the metallo-beta-lactamase L1 in complex with the bisthiazolidine inhibitor D-CS319 | | Descriptor: | (3S,5S,7aR)-5-(sulfanylmethyl)tetrahydro[1,3]thiazolo[4,3-b][1,3]thiazole-3-carboxylic acid, Metallo-beta-lactamase L1, SULFATE ION, ... | | Authors: | Hinchliffe, P, Spencer, J. | | Deposit date: | 2015-11-19 | | Release date: | 2016-06-01 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.841 Å) | | Cite: | Cross-class metallo-beta-lactamase inhibition by bisthiazolidines reveals multiple binding modes.
Proc.Natl.Acad.Sci.USA, 113, 2016
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7RJQ
 | | Crystal structure of human Bromodomain containing protein 4 (BRD4) in complex with ILF3 | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, CHLORIDE ION, ... | | Authors: | Fedorov, E, Islam, K, Ghosh, A. | | Deposit date: | 2021-07-21 | | Release date: | 2022-08-03 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | Uncovering the Bromodomain Interactome using Site-Specific Azide-Acetyllysine Photochemistry, Proteomic Profiling and Structural Characterization
To Be Published
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3MJ5
 | | Severe Acute Respiratory Syndrome-Coronavirus Papain-Like Protease Inhibitors: Design, Synthesis, Protein-Ligand X-ray Structure and Biological Evaluation | | Descriptor: | N-(1,3-benzodioxol-5-ylmethyl)-1-[(1R)-1-naphthalen-1-ylethyl]piperidine-4-carboxamide, Replicase polyprotein 1a, ZINC ION | | Authors: | Mesecar, A.D, Ratia, K.M, Pegan, S.D. | | Deposit date: | 2010-04-12 | | Release date: | 2010-06-30 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.63 Å) | | Cite: | Severe acute respiratory syndrome coronavirus papain-like novel protease inhibitors: design, synthesis, protein-ligand X-ray structure and biological evaluation
J.Med.Chem., 53, 2010
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5EVD
 | | Crystal structure of the metallo-beta-lactamase L1 in complex with the bisthiazolidine inhibitor D-VC26 | | Descriptor: | (3S,5S,7aR)-2,2-dimethyl-5-(sulfanylmethyl)tetrahydro[1,3]thiazolo[4,3-b][1,3]thiazole-3-carboxylic acid, Metallo-beta-lactamase L1, SULFATE ION, ... | | Authors: | Hinchliffe, P, Spencer, J. | | Deposit date: | 2015-11-19 | | Release date: | 2016-06-01 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Cross-class metallo-beta-lactamase inhibition by bisthiazolidines reveals multiple binding modes.
Proc.Natl.Acad.Sci.USA, 113, 2016
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4N66
 | | Thermolysin in complex with UBTLN37 | | Descriptor: | CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ... | | Authors: | Krimmer, S.G, Heine, A, Klebe, G. | | Deposit date: | 2013-10-11 | | Release date: | 2014-04-02 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.44 Å) | | Cite: | Methyl, Ethyl, Propyl, Butyl: Futile But Not for Water, as the Correlation of Structure and Thermodynamic Signature Shows in a Congeneric Series of Thermolysin Inhibitors.
Chemmedchem, 4, 2014
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