4IMO
 
 | | Crystal structure of wild type human Lipocalin PGDS in complex with substrate analog U44069 | | Descriptor: | (5E)-7-{(1R,4S,5S,6R)-5-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-2-oxabicyclo[2.2.1]hept-6-yl}hept-5-enoic acid, Lipocalin-type prostaglandin-D synthase, THIOCYANATE ION | | Authors: | Lim, S.M, Chen, D, Teo, H, Roos, A, Nyman, T, Tresaugues, L, Pervushin, K, Nordlund, P. | | Deposit date: | 2013-01-03 | | Release date: | 2013-03-20 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Structural and dynamic insights into substrate binding and catalysis of human lipocalin prostaglandin D synthase.
J.Lipid Res., 54, 2013
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3PVK
 | | Secreted aspartic protease 2 in complex with benzamidine | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, BENZAMIDINE, Candidapepsin-2, ... | | Authors: | Koester, H, Heine, A, Klebe, G. | | Deposit date: | 2010-12-07 | | Release date: | 2011-12-07 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.27 Å) | | Cite: | Experimental and computational active site mapping as a starting point to fragment-based lead discovery.
Chemmedchem, 7, 2012
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4IB8
 | | Bovine beta-lactoglobulin (isoform A) in complex with dodecyl sulphate (SDS) | | Descriptor: | DODECYL SULFATE, beta-lactoglobulin | | Authors: | Loch, J.I, Bonarek, P, Polit, A, Swiatek, S, Dziedzicka-Wasylewska, M, Lewinski, K. | | Deposit date: | 2012-12-08 | | Release date: | 2013-06-26 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | The differences in binding 12-carbon aliphatic ligands by bovine beta-lactoglobulin isoform A and B studied by isothermal titration calorimetry and X-ray crystallography
J.Mol.Recognit., 26, 2013
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3HEN
 | | Ferric Horse Heart Myoglobin; H64V/V67R Mutant | | Descriptor: | Myoglobin, PHOSPHATE ION, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Yi, J, Thomas, L.M, Richter-Addo, G.B. | | Deposit date: | 2009-05-09 | | Release date: | 2009-12-29 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | The distal pocket histidine residue in horse heart myoglobin directs the o-binding mode of nitrite to the heme iron.
J.Am.Chem.Soc., 131, 2009
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4AG1
 | | Human Chymase - Fynomer Complex | | Descriptor: | CHYMASE, FYNOMER, SULFATE ION | | Authors: | Schlatter, D, Brack, S, Banner, D.W, Batey, S, Benz, J, Bertschinger, J, Huber, W, Joseph, C, Rufer, A, Van Der Kloosters, A, Weber, M, Grabulovski, D, Hennig, M. | | Deposit date: | 2012-01-23 | | Release date: | 2012-07-11 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Generation, Characterization and Structural Data of Chymase Binding Proteins Based on the Human Fyn Kinase SH3 Domain.
Mabs, 4, 2012
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3Q2W
 | | Crystal structure of mouse N-cadherin ectodomain | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | | Authors: | Jin, X, Shapiro, L. | | Deposit date: | 2010-12-20 | | Release date: | 2011-02-23 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | The extracellular architecture of adherens junctions revealed by crystal structures of type I cadherins.
Structure, 19, 2011
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4A4Q
 | | Stereoselective Synthesis, X-ray Analysis, and Biological Evaluation of a New Class of Lactam Based HIV-1 Protease Inhibitors | | Descriptor: | PROTEASE, methyl [(2S)-1-{2-(2-{(3R,4S)-3-benzyl-4-hydroxy-1-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-oxopyrrolidin-3-yl}ethyl)-2-[4-(pyridin-4-yl)benzyl]hydrazinyl}-3,3-dimethyl-1-oxobutan-2-yl]carbamate | | Authors: | Wu, X, Ohrngren, P, Joshi, A.A, Trejos, A, Persson, M, Arvela, R.K, Wallberg, H, Vrang, L, Rosenquist, A, Samuelsson, B, Unge, J, Larhed, M. | | Deposit date: | 2011-10-19 | | Release date: | 2012-11-07 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Synthesis, X-Ray Analysis, and Biological Evaluation of a New Class of Stereopure Lactam-Based HIV-1 Protease Inhibitors.
J.Med.Chem., 55, 2012
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4ACX
 | | Aminoimidazoles as BACE-1 Inhibitors. X-RAY CRYSTAL STRUCTURE OF BETA SECRETASE COMPLEXED WITH COMPOUND 23 | | Descriptor: | (8R)-8-[4-(DIFLUOROMETHOXY)PHENYL]-3,3-DIFLUORO-8-[3-(3-METHOXYPROP-1-YN-1-YL)PHENYL]-2,3,4,8-TETRAHYDROIMIDAZO[1,5-A]PYRIMIDIN-6-AMINE, ACETATE ION, BETA-SECRETASE 1 | | Authors: | Swahn, B, Holenz, J, Kihlstrom, J, Kolmodin, K, Lindstrom, J, Plobeck, N, Rotticci, D, Sehgelmeble, F, Sundstrom, M, von Berg, S, Falting, J, Georgievska, B, Gustavsson, S, Neelissen, J, Ek, M, Olsson, L.L, Berg, S. | | Deposit date: | 2011-12-20 | | Release date: | 2012-02-29 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Aminoimidazoles as BACE-1 inhibitors: the challenge to achieve in vivo brain efficacy.
Bioorg. Med. Chem. Lett., 22, 2012
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3PWB
 | | Bovine trypsin variant X(tripleGlu217Ile227) in complex with small molecule inhibitor | | Descriptor: | BENZAMIDINE, CALCIUM ION, Cationic trypsin, ... | | Authors: | Tziridis, A, Neumann, P, Kolenko, P, Stubbs, M.T. | | Deposit date: | 2010-12-08 | | Release date: | 2011-12-21 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | Correlating structure and ligand affinity in drug discovery: a cautionary tale involving second shell residues.
Biol.Chem., 395, 2014
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3HFF
 | | Monomeric human Cu,Zn Superoxide dismutase without Zn ligands | | Descriptor: | Superoxide dismutase [Cu-Zn], ZINC ION | | Authors: | Saraboji, K, Nordlund, A, Leinartait, L, Oliveberg, M, Logan, D.T. | | Deposit date: | 2009-05-11 | | Release date: | 2009-06-16 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Functional features cause misfolding of the ALS-provoking enzyme SOD1.
Proc.Natl.Acad.Sci.USA, 106, 2009
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3PWH
 | | Thermostabilised Adenosine A2A Receptor | | Descriptor: | 4-{2-[(7-amino-2-furan-2-yl[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino]ethyl}phenol, Adenosine receptor A2a | | Authors: | Dore, A.S, Robertson, N, Errey, J.C, Ng, I, Tehan, B, Hurrell, E, Magnani, F, Tate, C.G, Weir, M, Marshall, F.H. | | Deposit date: | 2010-12-08 | | Release date: | 2011-09-07 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (3.296 Å) | | Cite: | Structure of the adenosine A(2A) receptor in complex with ZM241385 and the xanthines XAC and caffeine
Structure, 19, 2011
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3HF2
 | | Crystal structure of the I401P mutant of cytochrome P450 BM3 | | Descriptor: | Bifunctional P-450/NADPH-P450 reductase, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Yang, W, Whitehouse, C.J.C, Bell, S.G, Bartlam, M, Wong, L.L, Rao, Z. | | Deposit date: | 2009-05-10 | | Release date: | 2009-06-30 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | A Highly Active Single-Mutation Variant of P450(BM3) (CYP102A1)
Chembiochem, 10, 2009
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4ICT
 | | Substrate and reaction specificity of Mycobacterium tuberculosis cytochrome P450 CYP121 | | Descriptor: | (3S,6S)-3-benzyl-6-(4-hydroxybenzyl)piperazine-2,5-dione, Cytochrome P450 121, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Fonvielle, M, Le Du, M.-H, Lequin, O, Lecoq, A, Jacquet, M, Thai, R, Dubois, S, Grach, G, Gondry, M, Belin, P. | | Deposit date: | 2012-12-11 | | Release date: | 2013-05-01 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Substrate and Reaction Specificity of Mycobacterium tuberculosis Cytochrome P450 CYP121: INSIGHTS FROM BIOCHEMICAL STUDIES AND CRYSTAL STRUCTURES.
J.Biol.Chem., 288, 2013
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4AFU
 | | Human Chymase - Fynomer Complex | | Descriptor: | CHYMASE, FYNOMER | | Authors: | Schlatter, D, Brack, S, Banner, D.W, Batey, S, Benz, J, Bertschinger, J, Huber, W, Joseph, C, Rufer, A, Van Der Kloosters, A, Weber, M, Grabulovski, D, Hennig, M. | | Deposit date: | 2012-01-23 | | Release date: | 2012-07-11 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Generation, Characterization and Structural Data of Chymase Binding Proteins Based on the Human Fyn Kinase SH3 Domain.
Mabs, 4, 2012
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4FCO
 | | Crystal structure of bace1 with its inhibitor | | Descriptor: | Beta-secretase 1, N-[(2S,3R)-4-{[2-(1-benzylpiperidin-4-yl)ethyl]amino}-3-hydroxy-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-N'-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide, SULFATE ION, ... | | Authors: | Chen, T.T, Chen, W.Y, Li, L, Xu, Y.C. | | Deposit date: | 2012-05-25 | | Release date: | 2013-05-29 | | Method: | X-RAY DIFFRACTION (1.76 Å) | | Cite: | Flexibility of the Flap in the Active Site of BACE1 as Revealed by Crystal Structures and MD simulations
To be Published, 2012
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3HHV
 | | The crystal structure of the Thioredoxin A2 from Sulfolobus solfataricus | | Descriptor: | Thioredoxin (TrxA-2) | | Authors: | Ruggiero, A, Masullo, M, Ruocco, M.R, Arcari, P, Zagari, A, Vitagliano, L. | | Deposit date: | 2009-05-18 | | Release date: | 2009-10-27 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | The dimeric structure of Sulfolobus solfataricus thioredoxin A2 and the basis of its thermostability
Proteins, 77, 2009
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3Q2V
 | | Crystal structure of mouse E-cadherin ectodomain | | Descriptor: | CALCIUM ION, Cadherin-1, MANGANESE (II) ION, ... | | Authors: | Jin, X, Harrison, O.J, Shapiro, L. | | Deposit date: | 2010-12-20 | | Release date: | 2011-04-06 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (3.4 Å) | | Cite: | The extracellular architecture of adherens junctions revealed by crystal structures of type I cadherins.
Structure, 19, 2011
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3Q4Y
 | | Crystal structure of group I phospholipase A2 at 2.3 A resolution in 40% ethanol revealed the critical elements of hydrophobicity of the substrate-binding site | | Descriptor: | CALCIUM ION, ETHANOL, Phospholipase A2 isoform 3 | | Authors: | Shukla, P.K, Kaushik, S, Sinha, M, Kaur, P, Sharma, S, Singh, T.P. | | Deposit date: | 2010-12-26 | | Release date: | 2011-01-26 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Crystal structure of group I phospholipase A2 at 2.3 A resolution in 40% ethanol revealed the critical elements of hydrophobicity of the substrate-binding site
To be Published
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3PTN
 | | ON THE DISORDERED ACTIVATION DOMAIN IN TRYPSINOGEN. CHEMICAL LABELLING AND LOW-TEMPERATURE CRYSTALLOGRAPHY | | Descriptor: | CALCIUM ION, TRYPSIN | | Authors: | Walter, J, Steigemann, W, Singh, T.P, Bartunik, H, Bode, W, Huber, R. | | Deposit date: | 1981-10-26 | | Release date: | 1982-03-04 | | Last modified: | 2024-06-05 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | On the Disordered Activation Domain in Trypsinogen. Chemical Labelling and Low-Temperature Crystallography
Acta Crystallogr.,Sect.B, 38, 1982
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3PTB
 | | THE GEOMETRY OF THE REACTIVE SITE AND OF THE PEPTIDE GROUPS IN TRYPSIN, TRYPSINOGEN AND ITS COMPLEXES WITH INHIBITORS | | Descriptor: | BENZAMIDINE, BETA-TRYPSIN, CALCIUM ION | | Authors: | Bode, W, Schwager, P, Walter, J. | | Deposit date: | 1982-09-27 | | Release date: | 1983-01-18 | | Last modified: | 2024-06-05 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | The Geometry of the Reactive Site and of the Peptide Groups in Trypsin, Trypsinogen and its Complexes with Inhibitors
Acta Crystallogr.,Sect.B, 39, 1983
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3Q5G
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3HHN
 | | Crystal structure of class I ligase ribozyme self-ligation product, in complex with U1A RBD | | Descriptor: | Class I ligase ribozyme, self-ligation product, MAGNESIUM ION, ... | | Authors: | Shechner, D.M, Grant, R.A, Bagby, S.C, Bartel, D.P. | | Deposit date: | 2009-05-15 | | Release date: | 2009-11-24 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.987 Å) | | Cite: | Crystal structure of the catalytic core of an RNA-polymerase ribozyme.
Science, 326, 2009
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3Q6L
 | | Crystal Structure of Human Adipocyte Fatty Acid Binding Protein (FABP4) at 1.4 Ang. Resolution | | Descriptor: | Fatty acid-binding protein, adipocyte | | Authors: | Prasad, G.S, Carney, D, Small, V, Sankaran, B, Zwart, P.H. | | Deposit date: | 2011-01-02 | | Release date: | 2011-01-26 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Crystal Structure of Human Adipocyte Fatty Acid Binding Protein (FABP4) at 1.4 Ang. Resolution
To be Published
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3HDD
 | | ENGRAILED HOMEODOMAIN DNA COMPLEX | | Descriptor: | 5'-D(*AP*TP*TP*AP*GP*GP*TP*AP*AP*TP*TP*AP*CP*AP*TP*GP*GP*CP*AP*AP*A)-3', 5'-D(*TP*TP*TP*TP*GP*CP*CP*AP*TP*GP*TP*AP*AP*TP*TP*AP*CP*CP*TP*AP*A)-3', ENGRAILED HOMEODOMAIN | | Authors: | Fraenkel, E, Rould, M.A, Chambers, K.A, Pabo, C.O. | | Deposit date: | 1998-07-13 | | Release date: | 1998-11-11 | | Last modified: | 2023-08-02 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Engrailed homeodomain-DNA complex at 2.2 A resolution: a detailed view of the interface and comparison with other engrailed structures.
J.Mol.Biol., 284, 1998
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4ILZ
 | | Structural and kinetic study of an internal substrate binding site of dehaloperoxidase-hemoglobin A from Amphitrite ornata | | Descriptor: | 2,4,6-TRIBROMOPHENOL, Dehaloperoxidase A, ISOPROPYL ALCOHOL, ... | | Authors: | de Serrano, V.S, Zhao, J, Zhao, J, Franzen, S. | | Deposit date: | 2013-01-01 | | Release date: | 2013-03-27 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.91 Å) | | Cite: | Structural and Kinetic Study of an Internal Substrate Binding Site in Dehaloperoxidase-Hemoglobin A from Amphitrite ornata.
Biochemistry, 52, 2013
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