5IJ8
| Structure of the primary oncogenic mutant Y641N Hs/AcPRC2 in complex with a pyridone inhibitor | Descriptor: | 5,8-dichloro-2-[(4-ethyl-6-methyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-7-({1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl}oxy)-3,4-dihydroisoquinolin-1(2H)-one, Enhancer of Zeste Homolog 2 (EZH2),Histone-lysine N-methyltransferase EZH2, Polycomb protein EED, ... | Authors: | Gajiwala, K.S, Brooun, A, Deng, Y.-L, Liu, W. | Deposit date: | 2016-03-01 | Release date: | 2016-05-04 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.99 Å) | Cite: | Polycomb repressive complex 2 structure with inhibitor reveals a mechanism of activation and drug resistance. Nat Commun, 7, 2016
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1GNP
| X-RAY CRYSTAL STRUCTURE ANALYSIS OF THE CATALYTIC DOMAIN OF THE ONCOGENE PRODUCT P21H-RAS COMPLEXED WITH CAGED GTP AND MANT DGPPNHP | Descriptor: | C-H-RAS P21 PROTEIN, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID 3'-O-(N-METHYLANTHRANILOYL-2'-DEOXYGUANYLATE ESTER | Authors: | Scheidig, A, Franken, S.M, Corrie, J.E.T, Reid, G.P, Wittinghofer, A, Pai, E.F, Goody, R.S. | Deposit date: | 1995-05-11 | Release date: | 1995-07-31 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | X-ray crystal structure analysis of the catalytic domain of the oncogene product p21H-ras complexed with caged GTP and mant dGppNHp. J.Mol.Biol., 253, 1995
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1GVO
| STRUCTURE OF PENTAERYTHRITOL TETRANITRATE REDUCTASE AND COMPLEXED WITH 2,4 DINITROPHENOL | Descriptor: | 2,4-DINITROPHENOL, FLAVIN MONONUCLEOTIDE, PENTAERYTHRITOL TETRANITRATE REDUCTASE | Authors: | Barna, T, Moody, P.C.E. | Deposit date: | 2002-02-22 | Release date: | 2003-02-20 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.38 Å) | Cite: | Kinetic and Structural Basis of Reactivity of Pentaerythritol Tetranitrate Reductase with Nadph,2-Cyclohexenone Nitroesters and Nitroaromatic Explosives J.Biol.Chem., 277, 2002
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8CFC
| Crystal structure of S-adenosyl-L-homocysteine hydrolase from P. aeruginosa in complex with F2X-Entry library fragment A01 | Descriptor: | ADENINE, Adenosylhomocysteinase, DIMETHYL SULFOXIDE, ... | Authors: | Malecki, P.H, Gawel, M, Stepniewska, M, Brzezinski, K. | Deposit date: | 2023-02-03 | Release date: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.64 Å) | Cite: | Crystal structure of S-adenosyl-L-homocysteine hydrolase from P. aeruginosa in complex with fragment F2X-Entry A01 To be published
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8CFM
| Crystal structure of S-adenosyl-L-homocysteine hydrolase from P. aeruginosa in complex with F2X-Entry library fragment E08 | Descriptor: | 5-(2-methoxyethyl)-1,3,4-oxadiazol-2-amine, ADENINE, Adenosylhomocysteinase, ... | Authors: | Malecki, P.H, Gawel, M, Stepniewska, M, Brzezinski, K. | Deposit date: | 2023-02-03 | Release date: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.84 Å) | Cite: | Crystal structure of S-adenosyl-L-homocysteine hydrolase from P. aeruginosa in complex with fragment F2X-Entry E08 To be published
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8CFK
| Crystal structure of S-adenosyl-L-homocysteine hydrolase from P. aeruginosa in complex with F2X-Entry library fragment E06 | Descriptor: | (3-endo)-8-benzyl-8-azabicyclo[3.2.1]octan-3-ol, ADENINE, Adenosylhomocysteinase, ... | Authors: | Malecki, P.H, Gawel, M, Stepniewska, M, Brzezinski, K. | Deposit date: | 2023-02-03 | Release date: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.73 Å) | Cite: | Crystal structure of S-adenosyl-L-homocysteine hydrolase from P. aeruginosa in complex with fragment F2X-Entry E06 To be published
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1GTV
| CRYSTAL STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS THYMIDYLATE KINASE COMPLEXED WITH THYMIDINE-5'-DIPHOSPHATE (TDP) | Descriptor: | ACETATE ION, MAGNESIUM ION, SULFATE ION, ... | Authors: | Ursby, T, Weik, M, Fioravanti, E, Delarue, M, Goeldner, M, Bourgeois, D. | Deposit date: | 2002-01-21 | Release date: | 2002-03-28 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Cryophotolysis of Caged Compounds: A Technique for Trapping Intermediate States in Protein Crystals Acta Crystallogr.,Sect.D, 58, 2002
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7R7V
| Crystal structure of HLA-B*5301 complex with an HIV-1 Gag-derived epitope QW9 | Descriptor: | Beta-2-microglobulin, GLN-ALA-SER-GLN-GLU-VAL-LYS-ASN-TRP, GLYCEROL, ... | Authors: | Li, X.L, Tan, K.M, Walker, B.D, Wang, J.H. | Deposit date: | 2021-06-25 | Release date: | 2022-06-29 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Molecular basis of differential HLA class I-restricted T cell recognition of a highly networked HIV peptide. Nat Commun, 14, 2023
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8CFU
| Crystal structure of S-adenosyl-L-homocysteine hydrolase from P. aeruginosa in complex with F2X-Entry library fragment H02 | Descriptor: | 3-cyclopentyl-1-(piperazin-1-yl)propan-1-one, ADENINE, Adenosylhomocysteinase, ... | Authors: | Malecki, P.H, Gawel, M, Stepniewska, M, Brzezinski, K. | Deposit date: | 2023-02-03 | Release date: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Crystal structure of S-adenosyl-L-homocysteine hydrolase from P. aeruginosa in complex with fragment F2X-Entry H02 To be published
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8CG0
| Crystal structure of S-adenosyl-L-homocysteine hydrolase from P. aeruginosa in complex with F2X-Entry library fragment H11 | Descriptor: | 1-cyclopentyl-3-[[(2~{S})-oxolan-2-yl]methyl]urea, ADENINE, Adenosylhomocysteinase, ... | Authors: | Malecki, P.H, Gawel, M, Stepniewska, M, Brzezinski, K. | Deposit date: | 2023-02-03 | Release date: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Crystal structure of S-adenosyl-L-homocysteine hydrolase from P. aeruginosa in complex with fragment F2X-Entry H11 To be published
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7R7W
| Crystal structure of HLA-B*5301 complex with an HIV-1 Gag-derived epitope QW9 S3T variant | Descriptor: | Beta-2-microglobulin, GLN-ALA-THR-GLN-GLU-VAL-LYS-ASN-TRP, MHC class I antigen | Authors: | Li, X.L, Tan, K.M, Walker, B.D, Wang, J.H. | Deposit date: | 2021-06-25 | Release date: | 2022-06-29 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.17 Å) | Cite: | Molecular basis of differential HLA class I-restricted T cell recognition of a highly networked HIV peptide. Nat Commun, 14, 2023
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7R7Y
| Crystal structure of HLA-B*5701 complex with an HIV-1 Gag-derived epitope QW9 S3T variant | Descriptor: | Beta-2-microglobulin, GLN-ALA-THR-GLN-GLU-VAL-LYS-ASN-TRP, GLYCEROL, ... | Authors: | Li, X.L, Ng, R, Tan, K.M, Walker, B.D, Wang, J.H. | Deposit date: | 2021-06-25 | Release date: | 2022-06-29 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.601 Å) | Cite: | Molecular basis of differential HLA class I-restricted T cell recognition of a highly networked HIV peptide. Nat Commun, 14, 2023
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3FU5
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1AMP
| CRYSTAL STRUCTURE OF AEROMONAS PROTEOLYTICA AMINOPEPTIDASE: A PROTOTYPICAL MEMBER OF THE CO-CATALYTIC ZINC ENZYME FAMILY | Descriptor: | AMINOPEPTIDASE, ZINC ION | Authors: | Chevrier, B, Schalk, C, D'Orchymont, H, Rondeau, J.M, Moras, D, Tarnus, C. | Deposit date: | 1994-04-22 | Release date: | 1994-08-31 | Last modified: | 2024-06-05 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Crystal structure of Aeromonas proteolytica aminopeptidase: a prototypical member of the co-catalytic zinc enzyme family. Structure, 2, 1994
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7R7X
| Crystal structure of HLA-B*5701 complex with an HIV-1 Gag-derived epitope QW9 | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Beta-2-microglobulin, GLN-ALA-SER-GLN-GLU-VAL-LYS-ASN-TRP, ... | Authors: | Li, X.L, Tan, K.M, Walker, B.D, Wang, J.H. | Deposit date: | 2021-06-25 | Release date: | 2022-06-29 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.099 Å) | Cite: | Molecular basis of differential HLA class I-restricted T cell recognition of a highly networked HIV peptide. Nat Commun, 14, 2023
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3FUJ
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8CFT
| Crystal structure of S-adenosyl-L-homocysteine hydrolase from P. aeruginosa in complex with F2X-Entry library fragment G12 | Descriptor: | ADENINE, Adenosylhomocysteinase, DIMETHYL SULFOXIDE, ... | Authors: | Malecki, P.H, Gawel, M, Stepniewska, M, Brzezinski, K. | Deposit date: | 2023-02-03 | Release date: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Crystal structure of S-adenosyl-L-homocysteine hydrolase from P. aeruginosa in complex with fragment F2X-Entry G12 To be published
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7R80
| Crystal structure of C3 TCR complex with QW9-bound HLA-B*5301 | Descriptor: | Alpha chain of C3 TCR, Beta Chain of C3 TCR, Beta-2-microglobulin, ... | Authors: | Li, X.L, Tan, K.M, Walker, B.D, Wang, J.H. | Deposit date: | 2021-06-25 | Release date: | 2022-06-29 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Molecular basis of differential HLA class I-restricted T cell recognition of a highly networked HIV peptide. Nat Commun, 14, 2023
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2W3K
| Crystal Structure of FXa in complex with 4,4-disubstituted pyrrolidine-1,2-dicarboxamide inhibitor 1 | Descriptor: | (2R,4S)-N^1^-(4-chlorophenyl)-N^2^-[2-fluoro-4-(2-oxopyridin-1(2H)-yl)phenyl]-4-hydroxy-4-phenylpyrrolidine-1,2-dicarboxamide, CALCIUM ION, COAGULATION FACTOR X, ... | Authors: | Zhang, E, Mochalkin, I, Casimiro-Garcia, A, Van Huis, C.A. | Deposit date: | 2008-11-12 | Release date: | 2009-04-07 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Exploration of 4,4-Disubstituted Pyrrolidine-1,2-Dicarboxamides as Potent, Orally Active Factor Xa Inhibitors with Extended Duration of Action. Bioorg.Med.Chem., 17, 2009
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1HBQ
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8CG2
| Crystal structure of S-adenosyl-L-homocysteine hydrolase from P. aeruginosa in complex with F2X-Entry library fragment B07 | Descriptor: | ADENINE, Adenosylhomocysteinase, DIMETHYL SULFOXIDE, ... | Authors: | Malecki, P.H, Gawel, M, Stepniewska, M, Brzezinski, K. | Deposit date: | 2023-02-03 | Release date: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.37 Å) | Cite: | Crystal structure of S-adenosyl-L-homocysteine hydrolase from P. aeruginosa in complex with fragment F2X-Entry B07 To be published
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2C8W
| thrombin inhibitors | Descriptor: | (2S,3R)-N-[5-CHLORO-2-(2,3-DIHYDRO-1H-TETRAZOL-1-YL)BENZYL]-3-HYDROXY-4-{[(4-METHOXYPHENYL)SULFONYL]AMINO}-1-PHENYLBUTA N-2-AMINIUM, HIRUDIN VARIANT-2, SODIUM ION, ... | Authors: | Howard, N, Abell, C, Blakemore, W, Carr, R, Chessari, G, Congreve, M, Howard, S, Jhoti, H, Murray, C.W, Seavers, L.C.A, van Montfort, R.L.M. | Deposit date: | 2005-12-08 | Release date: | 2006-07-04 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | Application of Fragment Screening and Fragment Linking to the Discovery of Novel Thrombin Inhibitors J.Med.Chem., 49, 2006
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8QFY
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8Q61
| Co-crystal structure of human AKT2 with compound 3 | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 6-[4-(1-azanyl-3-methyl-3-oxidanyl-cyclobutyl)phenyl]-7-phenyl-1-propyl-pyrido[2,3-b][1,4]oxazin-2-one, GLYCEROL, ... | Authors: | Harrison, T, Barker, O. | Deposit date: | 2023-08-10 | Release date: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2.32 Å) | Cite: | Identification and development of a subtype-selective allosteric AKT inhibitor suitable for clinical development. Sci Rep, 12, 2022
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4AR5
| X-ray crystallographic structure of the oxidised form perdeuterated Pyrococcus furiosus rubredoxin in D2O at 295K (in quartz capillary) to 1.00 Angstrom resolution. | Descriptor: | FE (III) ION, RUBREDOXIN | Authors: | Cuypers, M.G, Mason, S.A, Blakeley, M.P, Mitchell, E.P, Haertlein, M, Forsyth, V.T. | Deposit date: | 2012-04-20 | Release date: | 2012-12-19 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1 Å) | Cite: | Near-Atomic Resolution Neutron Crystallography on Perdeuterated Pyrococcus Furiosus Rubredoxin: Implication of Hydronium Ions and Protonation Equilibria and Hydronium Ions in Redox Changes Angew.Chem.Int.Ed.Engl., 52, 2013
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