8EWV
 
 | | DNA-encoded library (DEL)-enabled discovery of proximity inducing small molecules | | Descriptor: | Bromodomain-containing protein 4, Elongin-B, Elongin-C, ... | | Authors: | Schreiber, S.L, Shu, W, Ma, X, Michaud, G, Bonazzi, S, Berst, F. | | Deposit date: | 2022-10-24 | | Release date: | 2023-10-04 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (3.4 Å) | | Cite: | DNA-encoded library-enabled discovery of proximity-inducing small molecules.
Nat.Chem.Biol., 20, 2024
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4NNR
 | | FKBP13-FK506 Complex | | Descriptor: | 8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN, Peptidyl-prolyl cis-trans isomerase FKBP2 | | Authors: | Schultz, L.W, Martin, P.K, Liang, J, Schreiber, S.L, Clardy, J. | | Deposit date: | 2013-11-18 | | Release date: | 2014-02-05 | | Last modified: | 2019-11-13 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Atomic structure of the Immunophilin FKBP13-FK506 Complex: Insights into the Composite Binding Surface for Calcineurin
J.Am.Chem.Soc., 116, 1994
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5TCI
 | | Crystal structure of tryptophan synthase from M. tuberculosis - BRD4592-bound form | | Descriptor: | (2R,3S,4R)-3-(2'-fluoro[1,1'-biphenyl]-4-yl)-4-(hydroxymethyl)azetidine-2-carbonitrile, FORMIC ACID, MALONATE ION, ... | | Authors: | Michalska, K, Maltseva, N, Jedrzejczak, R, Wellington, S, Nag, P.P, Fisher, S.L, Schreiber, S.L, Hung, D.T, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2016-09-15 | | Release date: | 2017-05-31 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | A small-molecule allosteric inhibitor of Mycobacterium tuberculosis tryptophan synthase.
Nat. Chem. Biol., 13, 2017
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5TCH
 | | Crystal structure of tryptophan synthase from M. tuberculosis - ligand-free form, TrpA-G66V mutant | | Descriptor: | FORMIC ACID, MALONATE ION, Tryptophan synthase alpha chain, ... | | Authors: | Michalska, K, Maltseva, N, Jedrzejczak, R, Wellington, S, Nag, P.P, Fisher, S.L, Schreiber, S.L, Hung, D.T, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2016-09-15 | | Release date: | 2017-05-31 | | Last modified: | 2022-04-13 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | A small-molecule allosteric inhibitor of Mycobacterium tuberculosis tryptophan synthase.
Nat. Chem. Biol., 13, 2017
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5TCJ
 | | Crystal structure of tryptophan synthase from M. tuberculosis - aminoacrylate and BRD4592-bound form | | Descriptor: | (2R,3S,4R)-3-(2'-fluoro[1,1'-biphenyl]-4-yl)-4-(hydroxymethyl)azetidine-2-carbonitrile, 2-[({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYL)AMINO]ACRYLIC ACID, CESIUM ION, ... | | Authors: | Michalska, K, Maltseva, N, Jedrzejczak, R, Wellington, S, Nag, P.P, Fisher, S.L, Schreiber, S.L, Hung, D.T, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2016-09-15 | | Release date: | 2017-05-31 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | A small-molecule allosteric inhibitor of Mycobacterium tuberculosis tryptophan synthase.
Nat. Chem. Biol., 13, 2017
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1FKT
 | | SOLUTION STRUCTURE OF FKBP, A ROTAMASE ENZYME AND RECEPTOR FOR FK506 AND RAPAMYCIN | | Descriptor: | FK506 AND RAPAMYCIN-BINDING PROTEIN | | Authors: | Michnick, S.W, Rosen, M.K, Wandless, T.J, Karplus, M, Schreiber, S.L. | | Deposit date: | 1992-03-05 | | Release date: | 1994-01-31 | | Last modified: | 2024-05-01 | | Method: | SOLUTION NMR | | Cite: | Solution structure of FKBP, a rotamase enzyme and receptor for FK506 and rapamycin.
Science, 252, 1991
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1FKR
 | | SOLUTION STRUCTURE OF FKBP, A ROTAMASE ENZYME AND RECEPTOR FOR FK506 AND RAPAMYCIN | | Descriptor: | FK506 AND RAPAMYCIN-BINDING PROTEIN | | Authors: | Michnick, S.W, Rosen, M.K, Wandless, T.J, Karplus, M, Schreiber, S.L. | | Deposit date: | 1992-03-05 | | Release date: | 1994-01-31 | | Last modified: | 2024-05-01 | | Method: | SOLUTION NMR | | Cite: | Solution structure of FKBP, a rotamase enzyme and receptor for FK506 and rapamycin.
Science, 252, 1991
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1FKF
 | | ATOMIC STRUCTURE OF FKBP-FK506, AN IMMUNOPHILIN-IMMUNOSUPPRESSANT COMPLEX | | Descriptor: | 8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN, FK506 BINDING PROTEIN | | Authors: | Vanduyne, G.D, Standaert, R.F, Karplus, P.A, Schreiber, S.L, Clardy, J. | | Deposit date: | 1991-05-07 | | Release date: | 1991-07-15 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Atomic structure of FKBP-FK506, an immunophilin-immunosuppressant complex.
Science, 252, 1991
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1FKS
 | | SOLUTION STRUCTURE OF FKBP, A ROTAMASE ENZYME AND RECEPTOR FOR FK506 AND RAPAMYCIN | | Descriptor: | FK506 AND RAPAMYCIN-BINDING PROTEIN | | Authors: | Michnick, S.W, Rosen, M.K, Wandless, T.J, Karplus, M, Schreiber, S.L. | | Deposit date: | 1992-03-05 | | Release date: | 1994-01-31 | | Last modified: | 2024-05-01 | | Method: | SOLUTION NMR | | Cite: | Solution structure of FKBP, a rotamase enzyme and receptor for FK506 and rapamycin.
Science, 252, 1991
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7BY6
 | | Plasmodium vivax cytoplasmic Phenylalanyl-tRNA synthetase in complex with BRD1389 | | Descriptor: | (3S,4R,8R,9R,10S)-N-(4-cyclopropyloxyphenyl)-10-(methoxymethyl)-3,4-bis(oxidanyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide, MAGNESIUM ION, Phenylalanyl-tRNA synthetase beta chain, ... | | Authors: | Malhotra, N, Manmohan, S, Harlos, K, Melillo, B, Schreiber, S.L, Manickam, Y, Sharma, S. | | Deposit date: | 2020-04-21 | | Release date: | 2020-11-04 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.997 Å) | | Cite: | Structural basis of malaria parasite phenylalanine tRNA-synthetase inhibition by bicyclic azetidines.
Nat Commun, 12, 2021
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5K9D
 | | Crystal structure of human dihydroorotate dehydrogenase at 1.7 A resolution | | Descriptor: | 1-DEOXY-1-(7,8-DIMETHYL-2,4-DIOXO-3,4-DIHYDRO-2H-BENZO[G]PTERIDIN-1-ID-10(5H)-YL)-5-O-PHOSPHONATO-D-RIBITOL, ACETATE ION, CHLORIDE ION, ... | | Authors: | Lewis, T.A, Sykes, D.B, Law, J.M, Munoz, B, Scadden, D.T, Rustiguel, J.K, Nonato, M.C, Schreiber, S.L. | | Deposit date: | 2016-05-31 | | Release date: | 2016-10-12 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Development of ML390: A Human DHODH Inhibitor That Induces Differentiation in Acute Myeloid Leukemia.
ACS Med Chem Lett, 7, 2016
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5K9C
 | | Crystal structure of human dihydroorotate dehydrogenase with ML390 | | Descriptor: | 1-DEOXY-1-(7,8-DIMETHYL-2,4-DIOXO-3,4-DIHYDRO-2H-BENZO[G]PTERIDIN-1-ID-10(5H)-YL)-5-O-PHOSPHONATO-D-RIBITOL, ACETATE ION, CHLORIDE ION, ... | | Authors: | Lewis, T.A, Sykes, D.B, Law, J.M, Munoz, B, Scadden, D.T, Rustiguel, J.K, Nonato, M.C, Schreiber, S.L. | | Deposit date: | 2016-05-31 | | Release date: | 2016-10-12 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.66 Å) | | Cite: | Development of ML390: A Human DHODH Inhibitor That Induces Differentiation in Acute Myeloid Leukemia.
ACS Med Chem Lett, 7, 2016
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1FAV
 | | THE STRUCTURE OF AN HIV-1 SPECIFIC CELL ENTRY INHIBITOR IN COMPLEX WITH THE HIV-1 GP41 TRIMERIC CORE | | Descriptor: | HIV-1 ENVELOPE PROTEIN CHIMERA, PROTEIN (TRANSMEMBRANE GLYCOPROTEIN) | | Authors: | Zhou, G, Ferrer, M, Chopra, R, Strassmaier, T, Weissenhorn, W, Skehel, J.J, Oprian, D, Schreiber, S.L, Harrison, S.C, Wiley, D.C. | | Deposit date: | 2000-07-13 | | Release date: | 2000-08-23 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | The structure of an HIV-1 specific cell entry inhibitor in complex with the HIV-1 gp41 trimeric core.
Bioorg.Med.Chem., 8, 2000
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1FKB
 | | ATOMIC STRUCTURE OF THE RAPAMYCIN HUMAN IMMUNOPHILIN FKBP-12 COMPLEX | | Descriptor: | FK506 BINDING PROTEIN, RAPAMYCIN IMMUNOSUPPRESSANT DRUG | | Authors: | Van Duyne, G.D, Standaert, R.F, Schreiber, S.L, Clardy, J.C. | | Deposit date: | 1992-07-02 | | Release date: | 1993-10-31 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Atomic Structure of the Rapamycin Human Immunophilin Fkbp-12 Complex
J.Am.Chem.Soc., 113, 1991
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1NLP
 | | STRUCTURE OF SIGNAL TRANSDUCTION PROTEIN, NMR, MINIMIZED AVERAGE STRUCTURE | | Descriptor: | C-SRC, NL2 (MN8-MN1-PLPPLP) | | Authors: | Feng, S, Kapoor, T.M, Shirai, F, Combs, A.P, Schreiber, S.L. | | Deposit date: | 1996-08-04 | | Release date: | 1997-01-27 | | Last modified: | 2023-11-15 | | Method: | SOLUTION NMR | | Cite: | Molecular basis for the binding of SH3 ligands with non-peptide elements identified by combinatorial synthesis.
Chem.Biol., 3, 1996
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1RLP
 | | TWO BINDING ORIENTATIONS FOR PEPTIDES TO SRC SH3 DOMAIN: DEVELOPMENT OF A GENERAL MODEL FOR SH3-LIGAND INTERACTIONS | | Descriptor: | C-SRC TYROSINE KINASE SH3 DOMAIN, PROLINE-RICH LIGAND RLP2 (RALPPLPRY) | | Authors: | Feng, S, Chen, J.K, Yu, H, Simon, J.A, Schreiber, S.L. | | Deposit date: | 1994-10-10 | | Release date: | 1995-02-07 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | Two binding orientations for peptides to the Src SH3 domain: development of a general model for SH3-ligand interactions.
Science, 266, 1994
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1RLQ
 | | TWO BINDING ORIENTATIONS FOR PEPTIDES TO SRC SH3 DOMAIN: DEVELOPMENT OF A GENERAL MODEL FOR SH3-LIGAND INTERACTIONS | | Descriptor: | C-SRC TYROSINE KINASE SH3 DOMAIN, PROLINE-RICH LIGAND RLP2 (RALPPLPRY) | | Authors: | Feng, S, Chen, J.K, Yu, H, Simon, J.A, Schreiber, S.L. | | Deposit date: | 1994-10-10 | | Release date: | 1995-02-07 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | Two binding orientations for peptides to the Src SH3 domain: development of a general model for SH3-ligand interactions.
Science, 266, 1994
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1NLO
 | | STRUCTURE OF SIGNAL TRANSDUCTION PROTEIN, NMR, MINIMIZED AVERAGE STRUCTURE | | Descriptor: | C-SRC, NL1 (MN7-MN2-MN1-PLPPLP) | | Authors: | Feng, S, Kapoor, T.M, Shirai, F, Combs, A.P, Schreiber, S.L. | | Deposit date: | 1996-08-04 | | Release date: | 1997-01-27 | | Last modified: | 2023-11-15 | | Method: | SOLUTION NMR | | Cite: | Molecular basis for the binding of SH3 ligands with non-peptide elements identified by combinatorial synthesis.
Chem.Biol., 3, 1996
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1QWE
 | | C-SRC SH3 DOMAIN COMPLEXED WITH LIGAND APP12 | | Descriptor: | ALA-PRO-PRO-LEU-PRO-PRO-ARG-ASN-ARG-PRO-ARG-LEU, TYROSINE-PROTEIN KINASE TRANSFORMING PROTEIN SRC | | Authors: | Feng, S, Chiyoshi, K, Rickles, R.J, Schreiber, S.L. | | Deposit date: | 1995-11-09 | | Release date: | 1996-03-08 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | Specific interactions outside the proline-rich core of two classes of Src homology 3 ligands.
Proc.Natl.Acad.Sci.USA, 92, 1995
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1QWF
 | | C-SRC SH3 DOMAIN COMPLEXED WITH LIGAND VSL12 | | Descriptor: | TYROSINE-PROTEIN KINASE TRANSFORMING PROTEIN SRC, VAL-SER-LEU-ALA-ARG-ARG-PRO-LEU-PRO-PRO-LEU-PRO | | Authors: | Feng, S, Chiyoshi, K, Rickles, R.J, Schreiber, S.L. | | Deposit date: | 1995-11-09 | | Release date: | 1996-03-08 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | Specific interactions outside the proline-rich core of two classes of Src homology 3 ligands.
Proc.Natl.Acad.Sci.USA, 92, 1995
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1SRM
 | | 1H AND 15N ASSIGNMENTS AND SECONDARY STRUCTURE OF THE SRC SH3 DOMAIN | | Descriptor: | SRC TYROSINE KINASE SH3 DOMAIN | | Authors: | Yu, H, Rosen, M.K, Shin, T.B, Seidel-Dugan, C, Brugge, J.S, Schreiber, S.L. | | Deposit date: | 1994-03-07 | | Release date: | 1994-05-31 | | Last modified: | 2024-05-01 | | Method: | SOLUTION NMR | | Cite: | 1H and 15N assignments and secondary structure of the Src SH3 domain.
FEBS Lett., 324, 1993
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1SRL
 | | 1H AND 15N ASSIGNMENTS AND SECONDARY STRUCTURE OF THE SRC SH3 DOMAIN | | Descriptor: | SRC TYROSINE KINASE SH3 DOMAIN | | Authors: | Yu, H, Rosen, M.K, Shin, T.B, Seidel-Dugan, C, Brugge, J.S, Schreiber, S.L. | | Deposit date: | 1994-03-07 | | Release date: | 1994-05-31 | | Last modified: | 2024-05-01 | | Method: | SOLUTION NMR | | Cite: | 1H and 15N assignments and secondary structure of the Src SH3 domain.
FEBS Lett., 324, 1993
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1FAP
 | | THE STRUCTURE OF THE IMMUNOPHILIN-IMMUNOSUPPRESSANT FKBP12-RAPAMYCIN COMPLEX INTERACTING WITH HUMAN FRAP | | Descriptor: | FK506-BINDING PROTEIN, FRAP, RAPAMYCIN IMMUNOSUPPRESSANT DRUG | | Authors: | Choi, J, Chen, J, Schreiber, S.L, Clardy, J. | | Deposit date: | 1996-03-15 | | Release date: | 1997-07-23 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Structure of the FKBP12-rapamycin complex interacting with the binding domain of human FRAP.
Science, 273, 1996
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1FWQ
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1PRM
 | | TWO BINDING ORIENTATIONS FOR PEPTIDES TO SRC SH3 DOMAIN: DEVELOPMENT OF A GENERAL MODEL FOR SH3-LIGAND INTERACTIONS | | Descriptor: | C-SRC TYROSINE KINASE SH3 DOMAIN, PROLINE-RICH LIGAND PLR1 (AFAPPLPRR) | | Authors: | Feng, S, Chen, J.K, Yu, H, Simon, J.A, Schreiber, S.L. | | Deposit date: | 1994-10-10 | | Release date: | 1995-02-07 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | Two binding orientations for peptides to the Src SH3 domain: development of a general model for SH3-ligand interactions.
Science, 266, 1994
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