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8EWV
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BU of 8ewv by Molmil
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
1AWJ
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BU of 1awj by Molmil
INTRAMOLECULAR ITK-PROLINE COMPLEX, NMR, MINIMIZED AVERAGE STRUCTURE
Descriptor: ITK
Authors:Andreotti, A.H, Bunnell, S.C, Feng, S, Berg, L.J, Schreiber, S.L.
Deposit date:1997-10-02
Release date:1998-01-14
Last modified:2022-02-16
Method:SOLUTION NMR
Cite:Regulatory intramolecular association in a tyrosine kinase of the Tec family.
Nature, 385, 1997
7BY6
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BU of 7by6 by Molmil
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
1SRM
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BU of 1srm by Molmil
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:2017-11-29
Method:SOLUTION NMR
Cite:1H and 15N assignments and secondary structure of the Src SH3 domain.
FEBS Lett., 324, 1993
1SRL
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BU of 1srl by Molmil
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:2017-11-29
Method:SOLUTION NMR
Cite:1H and 15N assignments and secondary structure of the Src SH3 domain.
FEBS Lett., 324, 1993
1NLP
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BU of 1nlp by Molmil
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
1NLO
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BU of 1nlo by Molmil
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
5TCI
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BU of 5tci by Molmil
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
5TCH
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BU of 5tch by Molmil
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
5TCJ
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BU of 5tcj by Molmil
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
4NNR
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BU of 4nnr by Molmil
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
1QWE
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BU of 1qwe by Molmil
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:2022-03-02
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
1QWF
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BU of 1qwf by Molmil
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:2022-03-02
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
5K9D
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BU of 5k9d by Molmil
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
5K9C
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BU of 5k9c by Molmil
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
1TYN
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BU of 1tyn by Molmil
ATOMIC STRUCTURE OF THE TRYPSIN-CYCLOTHEONAMIDE A COMPLEX: LESSONS FOR THE DESIGN OF SERINE PROTEASE INHIBITORS
Descriptor: BETA-TRYPSIN, CYCLOTHEONAMIDE A
Authors:Lee, A.Y, Hagihara, M, Karmacharya, R, Albers, M.W, Schreiber, S.L, Clardy, J.
Deposit date:1994-09-19
Release date:1995-01-26
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:Atomic Structure of the Trypsin-Cyclotheonamide a Complex: Lessons for the Design of Serine Protease Inhibitors
J.Am.Chem.Soc., 115, 1993
1FKT
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BU of 1fkt by Molmil
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:2017-11-29
Method:SOLUTION NMR
Cite:Solution structure of FKBP, a rotamase enzyme and receptor for FK506 and rapamycin.
Science, 252, 1991
1FKR
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BU of 1fkr by Molmil
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:2017-11-29
Method:SOLUTION NMR
Cite:Solution structure of FKBP, a rotamase enzyme and receptor for FK506 and rapamycin.
Science, 252, 1991
1FKS
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BU of 1fks by Molmil
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:2017-11-29
Method:SOLUTION NMR
Cite:Solution structure of FKBP, a rotamase enzyme and receptor for FK506 and rapamycin.
Science, 252, 1991
1PRM
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BU of 1prm by Molmil
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:2022-03-02
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
1PRL
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BU of 1prl by Molmil
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:2022-03-02
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
1RLQ
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BU of 1rlq by Molmil
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:2022-03-02
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
1RLP
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BU of 1rlp by Molmil
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:2022-03-02
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
1FKF
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BU of 1fkf by Molmil
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
1PKS
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BU of 1pks by Molmil
STRUCTURE OF THE PI3K SH3 DOMAIN AND ANALYSIS OF THE SH3 FAMILY
Descriptor: PHOSPHATIDYLINOSITOL 3-KINASE P85-ALPHA SUBUNIT SH3 DOMAIN
Authors:Koyama, S, Yu, H, Dalgarno, D.C, Shin, T.B, Zydowsky, L.D, Schreiber, S.L.
Deposit date:1994-03-07
Release date:1994-05-31
Last modified:2017-11-29
Method:SOLUTION NMR
Cite:Structure of the PI3K SH3 domain and analysis of the SH3 family.
Cell(Cambridge,Mass.), 72, 1993

 

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