360D
 
 | | STRUCTURE OF 2,5-BIS{[4-(N-ETHYLAMIDINO)PHENYL]}FURAN COMPLEXED TO 5'-D(CPGPCPGPAPAPTPTPCPGPCPG)-3'. A MINOR GROOVE DRUG COMPLEX, SHOWING PATTERNS OF GROOVE HYDRATION | | Descriptor: | DNA (5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3'), MAGNESIUM ION, N,N'-(furan-2,5-diylbis{benzene-4,1-diyl[(Z)-aminomethylylidene]})diethanaminium | | Authors: | Guerri, A, Simpson, I.J, Neidle, S. | | Deposit date: | 1997-10-29 | | Release date: | 1998-07-16 | | Last modified: | 2023-08-02 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Visualisation of extensive water ribbons and networks in a DNA minor-groove drug complex.
Nucleic Acids Res., 26, 1998
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1CN4
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8PTT
 | | Human NUDT5 in complex with MRK-952 | | Descriptor: | 6-[(5~{R})-7-[3-chloranyl-4-(trifluoromethyl)phenyl]-2,7-diazaspiro[4.4]nonan-2-yl]-7-methyl-purine, ADP-sugar pyrophosphatase, MAGNESIUM ION | | Authors: | Diaz-Saez, L, Koekemoer, L, Feyerherm, C, Sloman, S, Fischer, C, Schneider, S, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Huber, K.V.M. | | Deposit date: | 2023-07-14 | | Release date: | 2024-07-24 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Human NUDT5 in complex with MRK-952
To Be Published
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237D
 | | CRYSTAL STRUCTURE OF A DNA DECAMER SHOWING A NOVEL PSEUDO FOUR-WAY HELIX-HELIX JUNCTION | | Descriptor: | DNA (5'-D(*CP*GP*CP*AP*AP*TP*TP*GP*CP*G)-3') | | Authors: | Spink, N, Nunn, C.M, Vojtechovsky, J, Berman, H.M, Neidle, S. | | Deposit date: | 1995-09-28 | | Release date: | 1996-03-22 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Crystal structure of a DNA decamer showing a novel pseudo four-way helix-helix junction.
Proc.Natl.Acad.Sci.USA, 92, 1995
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289D
 | | TARGETING THE MINOR GROOVE OF DNA: CRYSTAL STRUCTURES OF TWO COMPLEXES BETWEEN FURAN DERIVATIVES OF BERENIL AND THE DNA DODECAMER D(CGCGAATTCGCG)2 | | Descriptor: | 2,5-BIS{[4-(N-CYCLOPROPYLDIAMINOMETHYL)PHENYL]}FURAN, DNA (5'-R(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3') | | Authors: | Trent, J.O, Clark, G.R, Kumar, A, Wilson, W.D, Boykin, D.W, Hall, J.E, Tidwell, R.R, Blagburn, B.L, Neidle, S. | | Deposit date: | 1996-10-10 | | Release date: | 1996-12-17 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Targeting the minor groove of DNA: crystal structures of two complexes between furan derivatives of berenil and the DNA dodecamer d(CGCGAATTCGCG)2.
J.Med.Chem., 39, 1996
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263D
 | | ISOHELICITY AND PHASING IN DRUG-DNA SEQUENCE RECOGNITION: CRYSTAL STRUCTURE OF A TRIS(BENZIMIDAZOLE)-OLIGONUCLEOTIDE COMPLEX | | Descriptor: | 2''-(4-METHOXYPHENYL)-5-(3-AMINO-1-PYRROLIDINYL)-2,5',2',5''-TRI-BENZIMIDAZOLE, DNA (5'-D(*CP*GP*CP*AP*AP*AP*TP*TP*TP*GP*CP*G)-3') | | Authors: | Clark, G.R, Gray, E.J, Neidle, S, Li, Y.-H, Leupin, W. | | Deposit date: | 1996-09-27 | | Release date: | 1996-10-15 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Isohelicity and phasing in drug--DNA sequence recognition: crystal structure of a tris(benzimidazole)--oligonucleotide complex.
Biochemistry, 35, 1996
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5G34
 | | Structure of Rad14 in complex with acetylaminoanthracene-C8-guanine containing DNA | | Descriptor: | 5'-D(*GP*CP*TP*CP*TP*AP*6FKP*TP*CP*AP*TP*CP*AP*CP)-3', 5'-D(*GP*TP*GP*AP*TP*GP*AP*CP*GP*TP*AP*GP*AP*GP)-3', RAD14, ... | | Authors: | Simon, N, Ebert, C, Schneider, S. | | Deposit date: | 2016-04-18 | | Release date: | 2016-06-01 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structural Basis for Bulky Adduct DNA Lesion Recognition by the Nucleotide Excision Repair Protein Rad14.
Chemistry, 22, 2016
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298D
 | | TARGETING THE MINOR GROOVE OF DNA: CRYSTAL STRUCTURES OF TWO COMPLEXES BETWEEN FURAN DERIVATIVES OF BERENIL AND THE DNA DODECAMER D(CGCGAATTCGCG)2 | | Descriptor: | 2,5-BIS{[4-(N-ISOPROPYL)DIAMINOMETHYL]PHENYL}FURAN, DNA (5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3') | | Authors: | Trent, J.O, Clark, G.R, Kumar, A, Wilson, W.D, Boykin, D.W, Hall, J.E, Tidwell, R.R, Blagburn, B.L, Neidle, S. | | Deposit date: | 1996-10-10 | | Release date: | 1996-12-17 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Targeting the minor groove of DNA: crystal structures of two complexes between furan derivatives of berenil and the DNA dodecamer d(CGCGAATTCGCG)2.
J.Med.Chem., 39, 1996
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2XY5
 | | Crystal structure of an artificial salen-copper basepair in complex with fragment DNA polymerase I from Bacillus stearothermophilus | | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, 5'-D(*AP*GP*GP*GP*AP*SAYP*GP*GP*TP*CP)-3', 5'-D(*GP*AP*CP*CP*SAYP*TP*CP*CP*CP*TP)-3', ... | | Authors: | Kaul, C, Mueller, M, Wagner, M, Schneider, S, Carell, T. | | Deposit date: | 2010-11-15 | | Release date: | 2011-07-27 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.22 Å) | | Cite: | Reversible Bond Formation Enables the Replication and Amplification of a Crosslinking Salen Complex as an Orthogonal Base Pair.
Nature Chem., 3, 2011
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5G35
 | | Structure of Rad14 in complex with acetylaminopyren-C8-guanine containing DNA | | Descriptor: | 5'-D(*GP*CP*TP*CP*TP*AP*8PYP*TP*CP*AP*TP*CP*AP*CP)-3', 5'-D(*GP*TP*GP*AP*TP*GP*AP*CP*GP*TP*AP*GP*AP*GP)-3', RAD14, ... | | Authors: | Simon, N, Ebert, C, Schneider, S. | | Deposit date: | 2016-04-18 | | Release date: | 2016-06-01 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural Basis for Bulky Adduct DNA Lesion Recognition by the Nucleotide Excision Repair Protein Rad14.
Chemistry, 22, 2016
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5G33
 | | Structure of Rad14 in complex with acetylnaphtyl-guanine containing DNA | | Descriptor: | 5'-D(*GP*CP*TP*CP*TP*AP*MFOP*TP*CP*AP*TP*CP*AP*CP)-3', 5'-D(*GP*TP*GP*AP*TP*GP*AP*CP*GP*TP*AP*GP*AP*GP)-3', RAD14, ... | | Authors: | Simon, N, Ebert, C, Schneider, S. | | Deposit date: | 2016-04-18 | | Release date: | 2016-06-01 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structural Basis for Bulky Adduct DNA Lesion Recognition by the Nucleotide Excision Repair Protein Rad14.
Chemistry, 22, 2016
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5G32
 | | Structure of Rad14 in complex with acetylaminophenyl-guanine containing DNA | | Descriptor: | 5'-D(*GP*CP*TP*CP*TP*AP*6FKP*TP*CP*AP*TP*CP*AP*CP)-3', 5'-D(*GP*TP*GP*AP*TP*GP*AP*CP*GP*TP*AP*GP*AP*GP)-3', RAD14, ... | | Authors: | Simon, N, Ebert, C, Schneider, S. | | Deposit date: | 2016-04-18 | | Release date: | 2016-06-01 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structural Basis for Bulky Adduct DNA Lesion Recognition by the Nucleotide Excision Repair Protein Rad14.
Chemistry, 22, 2016
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1PRP
 | | CRYSTAL STRUCTURE OF D(CGCGAATTCGCG) COMPLEXED WITH PROPAMIDINE, A SHORT-CHAIN HOMOLOGUE OF THE DRUG PENTAMIDIN | | Descriptor: | 1,3-BIS(AMIDINOPHENOXY)PROPANE, DNA (5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3') | | Authors: | Nunn, C.M, Jenkins, T.C, Neidle, S. | | Deposit date: | 1993-07-23 | | Release date: | 1994-01-15 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Crystal structure of d(CGCGAATTCGCG) complexed with propamidine, a short-chain homologue of the drug pentamidine.
Biochemistry, 32, 1993
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1A1O
 | | MHC CLASS I MOLECULE B*5301 COMPLEXED WITH PEPTIDE LS6 (KPIVQYDNF) FROM THE MALARIA PARASITE P. FALCIPARUM | | Descriptor: | Beta-2-microglobulin, HLA class I histocompatibility antigen, BW-53 B*5301 alpha chain, ... | | Authors: | Smith, K.J, Reid, S.W, Harlos, K, Mcmichael, A.J, Stuart, D.I, Bell, J.I, Jones, E.Y. | | Deposit date: | 1997-12-11 | | Release date: | 1998-04-08 | | Last modified: | 2023-08-02 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Bound water structure and polymorphic amino acids act together to allow the binding of different peptides to MHC class I HLA-B53.
Immunity, 4, 1996
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2XY7
 | | Crystal structure of a salicylic aldehyde base in the pre-insertion site of fragment DNA polymerase I from Bacillus stearothermophilus | | Descriptor: | 5'-D(*GP*CP*CP*TP*GP*AP*CP*TP*CP*GP)-3', 5'-D(*SAYP*CP*GP*AP*GP*TP*CP*AP*GP*GP*CP)-3', DNA POLYMERASE I, ... | | Authors: | Kaul, C, Mueller, M, Wagner, M, Schneider, S, Carell, T. | | Deposit date: | 2010-11-15 | | Release date: | 2011-07-27 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (3.05 Å) | | Cite: | Reversible Bond Formation Enables the Replication and Amplification of a Crosslinking Salen Complex as an Orthogonal Base Pair.
Nature Chem., 3, 2011
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1A1M
 | | MHC CLASS I MOLECULE B*5301 COMPLEXED WITH PEPTIDE TPYDINQML FROM GAG PROTEIN OF HIV2 | | Descriptor: | Beta-2-microglobulin, HLA class I histocompatibility antigen, BW-53 B*5301 alpha chain, ... | | Authors: | Smith, K.J, Reid, S.W, Harlos, K, Mcmichael, A.J, Stuart, D.I, Bell, J.I, Jones, E.Y. | | Deposit date: | 1997-12-11 | | Release date: | 1998-04-08 | | Last modified: | 2023-08-02 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Bound water structure and polymorphic amino acids act together to allow the binding of different peptides to MHC class I HLA-B53.
Immunity, 4, 1996
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1A1N
 | | MHC CLASS I MOLECULE B*3501 COMPLEXED WITH PEPTIDE VPLRPMTY FROM THE NEF PROTEIN (75-82) OF HIV1 | | Descriptor: | Beta-2-microglobulin, HLA class I histocompatibility antigen, BW-53 B*5301 alpha chain, ... | | Authors: | Smith, K.J, Reid, S.W, Stuart, D.I, Mcmichael, A.J, Jones, E.Y, Bell, J.I. | | Deposit date: | 1997-12-11 | | Release date: | 1998-04-08 | | Last modified: | 2023-08-02 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | An altered position of the alpha 2 helix of MHC class I is revealed by the crystal structure of HLA-B*3501.
Immunity, 4, 1996
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1IDT
 | | STRUCTURAL STUDIES ON A PRODRUG-ACTIVATING SYSTEM-CB1954 AND FMN-DEPENDENT NITROREDUCTASE | | Descriptor: | 5-(AZIRIDIN-1-YL)-2,4-DINITROBENZAMIDE, FLAVIN MONONUCLEOTIDE, MINOR FMN-DEPENDENT NITROREDUCTASE | | Authors: | Johansson, E, Parkinson, G.N, Denny, W.A, Neidle, S. | | Deposit date: | 2001-04-05 | | Release date: | 2003-09-16 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Studies on the Nitroreductase Prodrug-Activating System. Crystal Structures of Complexes with the Inhibitor Dicoumarol and Dinitrobenzamide Prodrugs and of the Enzyme Active Form.
J.Med.Chem., 46, 2003
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5C7X
 | | Crystal structure of MOR04357, a neutralizing anti-human GM-CSF antibody Fab fragment in complex with human GM-CSF | | Descriptor: | 1-(2-METHOXY-ETHOXY)-2-{2-[2-(2-METHOXY-ETHOXY]-ETHOXY}-ETHANE, DI(HYDROXYETHYL)ETHER, Granulocyte-macrophage colony-stimulating factor, ... | | Authors: | Eylenstein, R, Weinfurtner, D, Steidl, S, Boettcher, J, Augustin, M. | | Deposit date: | 2015-06-25 | | Release date: | 2015-10-14 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.95 Å) | | Cite: | Molecular basis of in vitro affinity maturation and functional evolution of a neutralizing anti-human GM-CSF antibody.
Mabs, 8, 2016
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4DLG
 | | Ternary Structure of the large Fragment of Taq DNA polymerase | | Descriptor: | 2',3'-DIDEOXYCYTIDINE 5'-TRIPHOSPHATE, ACETATE ION, DNA polymerase I, ... | | Authors: | Marx, A, Diederichs, K, Obeid, S, Holzberger, B. | | Deposit date: | 2012-02-06 | | Release date: | 2012-11-28 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Structural insights into the potential of 4-fluoroproline to modulate biophysical properties of protein
Chem Sci, 3, 2012
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252D
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4DLE
 | | Ternary Structure of the large Fragment of Taq DNA Polymerase: 4-Fluoroproline Variant | | Descriptor: | 1,2-ETHANEDIOL, 2',3'-DIDEOXYCYTIDINE 5'-TRIPHOSPHATE, DNA polymerase I, ... | | Authors: | Holzberger, B, Obeid, S, Welte, W, Diederichs, K, Marx, A. | | Deposit date: | 2012-02-06 | | Release date: | 2012-11-28 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (2.44 Å) | | Cite: | Structural insights into the potential of 4-fluoroproline to modulate biophysical properties of protein
Chem Sci, 3, 2012
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6H23
 | | Crystal structure of the hClpP Y118A mutant with an activating small molecule | | Descriptor: | 1,2-ETHANEDIOL, ATP-dependent Clp protease proteolytic subunit, mitochondrial, ... | | Authors: | Kick, L.M, Sieber, S.A, Schneider, S. | | Deposit date: | 2018-07-13 | | Release date: | 2018-08-29 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (3.089 Å) | | Cite: | Selective Activation of Human Caseinolytic Protease P (ClpP).
Angew. Chem. Int. Ed. Engl., 57, 2018
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1OO5
 | | Studies on the Nitroreductase Prodrug-Activating System. Crystal Structures of the Enzyme Active Form and Complexes with the Inhibitor Dicoumarol and Dinitrobenzamide Prodrugs | | Descriptor: | FLAVIN MONONUCLEOTIDE, Oxygen-insensitive NAD(P)H nitroreductase | | Authors: | Johansson, E, Parkinson, G.N, Denny, W.A, Neidle, S. | | Deposit date: | 2003-03-03 | | Release date: | 2003-04-08 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Studies on the Nitroreductase Prodrug-Activating System. Crystal Structures of Complexes with the Inhibitor Dicoumarol and Dinitrobenzamide Prodrugs and of the Enzyme Active Form
J.Med.Chem., 46, 2003
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6UXX
 | | PRMT5:MEP50 Complexed with Allosteric Inhibitor Compound 1a | | Descriptor: | (5R)-2-amino-5-(4-methoxyphenyl)-3-methyl-5-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]decan-1-yl]-3,5-dihydro-4H-imidazol-4-one, Methylosome protein 50, Protein arginine N-methyltransferase 5 | | Authors: | Palte, R.L, Schneider, S.E. | | Deposit date: | 2019-11-08 | | Release date: | 2020-08-19 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.69 Å) | | Cite: | Allosteric Modulation of Protein Arginine Methyltransferase 5 (PRMT5).
Acs Med.Chem.Lett., 11, 2020
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