4H42
 
 | | Synthesis of a Weak Basic uPA Inhibitor and Crystal Structure of Complex with uPA | | Descriptor: | 1-(2-METHOXY-ETHOXY)-2-{2-[2-(2-METHOXY-ETHOXY]-ETHOXY}-ETHANE, N-[(2-amino-1,3-benzothiazol-6-yl)carbonyl]glycine, Urokinase-type plasminogen activator | | Authors: | Yu, H.-Y, Gao, D, Zhang, X, Jiang, L.-G, Hong, Z.-B, Yuan, C, Fang, X, Wang, J.-D, Huang, M.-D. | | Deposit date: | 2012-09-14 | | Release date: | 2013-10-30 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | Synthesis of a Weak Basic uPA Inhibitor and Crystal Structure of Complex with uPA
CHIN.J.STRUCT.CHEM., 32, 2013
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3MU8
 | | Comparison of the character and the speed of X-ray-induced structural changes of porcine pancreatic elastase at two temperatures, 100 and 15K. The data set was collected from region B of the crystal. Fifth step of radiation damage | | Descriptor: | Chymotrypsin-like elastase family member 1, SODIUM ION, SULFATE ION | | Authors: | Petrova, T, Ginell, S, Mitschler, A, Cousido-Siah, A, Hazemann, I, Podjarny, A, Joachimiak, A. | | Deposit date: | 2010-05-02 | | Release date: | 2010-05-12 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.553 Å) | | Cite: | X-ray-induced deterioration of disulfide bridges at atomic resolution.
Acta Crystallogr.,Sect.D, 66, 2010
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3URD
 | | T181A mutant of alpha-Lytic Protease | | Descriptor: | Alpha-lytic protease, GLYCEROL, SULFATE ION | | Authors: | Kelch, B.A, Agard, D.A. | | Deposit date: | 2011-11-22 | | Release date: | 2012-05-23 | | Last modified: | 2019-07-17 | | Method: | X-RAY DIFFRACTION (1.08 Å) | | Cite: | Functional modulation of a protein folding landscape via side-chain distortion.
Proc.Natl.Acad.Sci.USA, 109, 2012
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4H10
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4DLU
 | | H-Ras Set 1 Ca(OAc)2, on | | Descriptor: | ACETATE ION, CALCIUM ION, GTPase HRas, ... | | Authors: | Holzapfel, G, Mattos, C. | | Deposit date: | 2012-02-06 | | Release date: | 2012-08-08 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Shift in the Equilibrium between On and Off States of the Allosteric Switch in Ras-GppNHp Affected by Small Molecules and Bulk Solvent Composition.
Biochemistry, 51, 2012
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3UNX
 | | Bond length analysis of asp, glu and his residues in subtilisin Carlsberg at 1.26A resolution | | Descriptor: | CALCIUM ION, GLYCEROL, SODIUM ION, ... | | Authors: | Fisher, S.J, Helliwell, J.R, Blakeley, M.P, Cianci, M, McSweeny, S. | | Deposit date: | 2011-11-16 | | Release date: | 2012-06-27 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.26 Å) | | Cite: | Protonation-state determination in proteins using high-resolution X-ray crystallography: effects of resolution and completeness.
Acta Crystallogr.,Sect.D, 68, 2012
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4H1P
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3URL
 | | Endothiapepsin-DB6 complex. | | Descriptor: | DB6 peptide, Endothiapepsin, SULFATE ION | | Authors: | Bailey, D, Sanz-Aparicio, J, Albert, A, Cooper, J.B. | | Deposit date: | 2011-11-22 | | Release date: | 2012-04-18 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | An analysis of subdomain orientation, conformational change and disorder in relation to crystal packing of aspartic proteinases.
Acta Crystallogr.,Sect.D, 68, 2012
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3MXC
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4H24
 | | Cytochrome P450BM3-CIS cyclopropanation catalyst | | Descriptor: | Cytochrome P450-BM3 variant P450BM3-Cis, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Coelho, P.S, Wang, Z.J, Ener, M.E, Baril, S.A, Kannan, A, Arnold, F.H, Brustad, E.M. | | Deposit date: | 2012-09-11 | | Release date: | 2013-06-26 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | A serine-substituted P450 catalyzes highly efficient carbene transfer to olefins in vivo.
Nat.Chem.Biol., 9, 2013
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3UOP
 | | Bovine trypsin variant X(triplePhe227) in complex with small molecule inhibitor | | Descriptor: | CALCIUM ION, CHLORIDE ION, Cationic trypsin, ... | | Authors: | Tziridis, A, Neumann, P, Kolenko, P, Stubbs, M.T. | | Deposit date: | 2011-11-17 | | Release date: | 2012-11-21 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.69 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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3MU4
 | | Comparison of the character and the speed of X-ray-induced structural changes of porcine pancreatic elastase at two temperatures, 100 and 15K. The data set was collected from region B of the crystal. First step of radiation damage | | Descriptor: | Chymotrypsin-like elastase family member 1, SODIUM ION, SULFATE ION | | Authors: | Petrova, T, Ginell, S, Mitschler, A, Cousido-Siah, A, Hazemann, I, Podjarny, A, Joachimiak, A. | | Deposit date: | 2010-05-01 | | Release date: | 2010-05-12 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.101 Å) | | Cite: | X-ray-induced deterioration of disulfide bridges at atomic resolution.
Acta Crystallogr.,Sect.D, 66, 2010
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4H3I
 | | Structure of BACE Bound to 3-(5-((7aR)-2-imino-6-(3-methoxypyridin-2-yl)-3-methyl-4-oxooctahydro-1H-pyrrolo[3,4-d]pyrimidin-7a-yl)thiophen-3-yl)benzonitrile | | Descriptor: | 3-{5-[(2E,4aR,7aR)-2-imino-6-(3-methoxypyridin-2-yl)-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl}benzonitrile, Beta-secretase 1, L(+)-TARTARIC ACID | | Authors: | Strickland, C, Mandal, M. | | Deposit date: | 2012-09-13 | | Release date: | 2012-11-07 | | Last modified: | 2012-11-21 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Design and Validation of Bicyclic Iminopyrimidinones As Beta Amyloid Cleaving Enzyme-1 (BACE1) Inhibitors: Conformational Constraint to Favor a Bioactive Conformation.
J.Med.Chem., 55, 2012
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3MXY
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3MVC
 | | High resolution crystal structure of the heme domain of GLB-6 from C. elegans | | Descriptor: | Globin protein 6, NITRATE ION, PRASEODYMIUM ION, ... | | Authors: | Yoon, J, Herzik Jr, M.A, Winter, M.B, Tran, R, Olea Jr, C, Marletta, M.A. | | Deposit date: | 2010-05-03 | | Release date: | 2010-06-16 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.401 Å) | | Cite: | Structure and properties of a bis-histidyl ligated globin from Caenorhabditis elegans.
Biochemistry, 49, 2010
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3FKT
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3FL1
 | | X-ray structure of the non covalent swapped form of the A19P/Q28L/K31C/S32C mutant of bovine pancreatic ribonuclease in complex with 2'-DEOXYCYTIDINE-2'-DEOXYGUANOSINE-3',5'-MONOPHOSPHATE | | Descriptor: | 2'-DEOXYCYTIDINE-2'-DEOXYGUANOSINE-3',5'-MONOPHOSPHATE, Ribonuclease pancreatic, SULFATE ION, ... | | Authors: | Merlino, A, Russo Krauss, I, Perillo, M, Mattia, C.A, Ercole, C, Picone, D, Vergara, A, Sica, F. | | Deposit date: | 2008-12-18 | | Release date: | 2009-03-24 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Toward an antitumor form of bovine pancreatic ribonuclease: The crystal structure of three noncovalent dimeric mutants
Biopolymers, 91, 2009
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3F7L
 | | X-ray Crystal Structure of Alvinella pompejana Cu,Zn Superoxide Dismutase | | Descriptor: | ACETIC ACID, COPPER (I) ION, COPPER (II) ION, ... | | Authors: | Shin, D.S, DiDonato, M, Barondeau, D.P, Getzoff, E.D, Tainer, J.A. | | Deposit date: | 2008-11-09 | | Release date: | 2009-02-10 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (0.99 Å) | | Cite: | Superoxide Dismutase from the Eukaryotic Thermophile Alvinella pompejana: Structures, Stability, Mechanism, and Insights into Amyotrophic Lateral Sclerosis.
J.Mol.Biol., 385, 2009
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3MXD
 | | Crystal structure of HIV-1 protease inhibitor KC53 in complex with wild-type protease | | Descriptor: | (5S)-N-{(1S,2R)-3-[(1,3-benzodioxol-5-ylsulfonyl)(2-methylpropyl)amino]-1-benzyl-2-hydroxypropyl}-3-(2-hydroxyphenyl)-2 -oxo-1,3-oxazolidine-5-carboxamide, ACETATE ION, HIV-1 protease, ... | | Authors: | Nalam, M.N.L, Schiffer, C.A. | | Deposit date: | 2010-05-07 | | Release date: | 2010-11-10 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structure-Based Design, Synthesis, and Structure-Activity Relationship Studies of HIV-1 Protease Inhibitors Incorporating Phenyloxazolidinones.
J.Med.Chem., 53, 2010
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3UQU
 | | Crystal structure of BACE1 with its inhibitor | | Descriptor: | Beta-secretase 1, CHLORIDE ION, N-[(1R)-1-(4-fluorophenyl)ethyl]-N'-[(2S,3S)-3-hydroxy-1-phenyl-4-(1H-pyrazol-1-yl)butan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide, ... | | Authors: | Chen, T.T, Chen, W.Y, Xu, Y.C. | | Deposit date: | 2011-11-21 | | Release date: | 2012-11-21 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Flexibility of the Flap in the Active Site of BACE1 as Revealed by Crystal Structures and MD simulations
to be published
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3V2V
 | | Nitrite Bound Chlorin Substituted Myoglobin- Method 1 | | Descriptor: | Fe(III) pyropheophorbide-a methyl ester, Myoglobin, NITRITE ION, ... | | Authors: | Yi, J, Thomas, L.M, Ricther-Addo, G.B. | | Deposit date: | 2011-12-12 | | Release date: | 2012-11-21 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Distal pocket control of nitrite binding in myoglobin
Angew.Chem.Int.Ed.Engl., 51, 2012
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4H9C
 | | Radiation damage study of lysozyme - 0.77 MGy | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Lysozyme C | | Authors: | Sutton, K.A, Snell, E.H. | | Deposit date: | 2012-09-24 | | Release date: | 2013-05-15 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.1998 Å) | | Cite: | Insights into the mechanism of X-ray-induced disulfide-bond cleavage in lysozyme crystals based on EPR, optical absorption and X-ray diffraction studies.
Acta Crystallogr.,Sect.D, 69, 2013
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4DST
 | | Small-molecule ligands bind to a distinct pocket in Ras and inhibit SOS-mediated nucleotide exchange activity | | Descriptor: | 1,2-ETHANEDIOL, 2-(4,6-dichloro-2-methyl-1H-indol-3-yl)ethanamine, ACETATE ION, ... | | Authors: | Oh, A, Maurer, T, Garrenton, L.S, Pitts, K, Anderson, D.J, Skelton, N.J, Fauber, B.P, Pan, B, Malek, S, Stokoe, D, Ludlam, M, Bowman, K.K, Wu, J, Giannetti, A.M, Starovasnik, M.A, Mellman, I, Jackson, P.K, Ruldolph, J, Fang, G, Wang, W. | | Deposit date: | 2012-02-19 | | Release date: | 2012-04-04 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Small-molecule ligands bind to a distinct pocket in Ras and inhibit SOS-mediated nucleotide exchange activity.
Proc.Natl.Acad.Sci.USA, 109, 2012
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4H9I
 | | Radiation damage study of lysozyme - 1.05 MGy | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Lysozyme C | | Authors: | Sutton, K.A, Snell, E.H. | | Deposit date: | 2012-09-24 | | Release date: | 2013-05-15 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.2002 Å) | | Cite: | Insights into the mechanism of X-ray-induced disulfide-bond cleavage in lysozyme crystals based on EPR, optical absorption and X-ray diffraction studies.
Acta Crystallogr.,Sect.D, 69, 2013
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3GW9
 | | Crystal structure of sterol 14-alpha demethylase (CYP51) from Trypanosoma brucei bound to an inhibitor N-(1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethyl)-4-(5-phenyl-1,3,4-oxaziazol-2-yl)benzamide | | Descriptor: | N-[(1R)-1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethyl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide, PROTOPORPHYRIN IX CONTAINING FE, STEROL 14ALPHA-DEMETHYLASE | | Authors: | Lepesheva, G.I, Hargrove, T.Y, Harp, J, Wawrzak, Z, Waterman, M.R. | | Deposit date: | 2009-03-31 | | Release date: | 2009-11-17 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | Crystal structures of Trypanosoma brucei sterol 14alpha-demethylase and implications for selective treatment of human infections.
J.Biol.Chem., 285, 2010
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