9AXG
 
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9AVS
 | | Human alpha-galactosidase A in complex with saposin B | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Alpha-galactosidase A, ... | | Authors: | Sawyer, T.K, Garman, S.C. | | Deposit date: | 2024-03-04 | | Release date: | 2024-04-17 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (3.53 Å) | | Cite: | Human Saposin B Ligand Binding and Presentation to alpha-Galactosidase A.
Biorxiv, 2024
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8HVP
 | | STRUCTURE AT 2.5-ANGSTROMS RESOLUTION OF CHEMICALLY SYNTHESIZED HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 PROTEASE COMPLEXED WITH A HYDROXYETHYLENE*-BASED INHIBITOR | | Descriptor: | HIV-1 PROTEASE, INHIBITOR VAL-SER-GLN-ASN-LEU-PSI(CH(OH)-CH2)-VAL-ILE-VAL (U-85548E) | | Authors: | Jaskolski, M, Miller, M, Tomasselli, A.G, Sawyer, T.K, Staples, D.G, Heinrikson, R.L, Schneider, J, Kent, S.B.H, Wlodawer, A. | | Deposit date: | 1990-10-26 | | Release date: | 1993-10-31 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structure at 2.5-A resolution of chemically synthesized human immunodeficiency virus type 1 protease complexed with a hydroxyethylene-based inhibitor.
Biochemistry, 30, 1991
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9D3Y
 | | Crystal structure of the catalytic region of human MASP-2 with specific inhibitor Compound S2 | | Descriptor: | (2S)-N-[2-(2-amino-1H-1,3-benzimidazol-5-yl)ethyl]-1-[(2R,4S)-4-phenylpiperidine-2-carbonyl]azetidine-2-carboxamide, GLYCEROL, Mannan-binding lectin serine protease 2 B chain | | Authors: | Sawyer, T.K, Wibowo, A.S, Carter, J, Moussa, S.H. | | Deposit date: | 2024-08-12 | | Release date: | 2025-04-16 | | Method: | X-RAY DIFFRACTION (2.08 Å) | | Cite: | Small molecule inhibitors of mannan-binding lectin-associated serine Proteases-2 and-3.
Eur.J.Med.Chem., 289, 2025
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9D4D
 | | Crystal structure of the catalytic region of human MASP-2 with specific inhibitor Compound S3 | | Descriptor: | 2-(2-amino-1H-1,3-benzimidazol-4-yl)-N-{4-[(pyridin-4-yl)methyl]phenyl}acetamide, GLYCEROL, Mannan-binding lectin serine protease 2 B chain | | Authors: | Sawyer, T.K, Wibowo, A.S, Carter, J, Moussa, S.H. | | Deposit date: | 2024-08-12 | | Release date: | 2025-04-16 | | Method: | X-RAY DIFFRACTION (2.36 Å) | | Cite: | Small molecule inhibitors of mannan-binding lectin-associated serine Proteases-2 and-3.
Eur.J.Med.Chem., 289, 2025
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9D40
 | | Crystal structure of the catalytic region of human MASP-2 with specific inhibitor Analog 20 | | Descriptor: | GLYCEROL, Mannan-binding lectin serine protease 2 B chain, N-{[4-(2-amino-1H-imidazol-4-yl)phenyl]methyl}-2-[4-(benzenesulfonamido)phenyl]acetamide | | Authors: | Sawyer, T.K, Wibowo, A.S, Carter, J, Moussa, S.H. | | Deposit date: | 2024-08-12 | | Release date: | 2025-04-16 | | Method: | X-RAY DIFFRACTION (1.76 Å) | | Cite: | Small molecule inhibitors of mannan-binding lectin-associated serine Proteases-2 and-3.
Eur.J.Med.Chem., 289, 2025
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9D17
 | | Crystal structure of the catalytic region of human MASP-2 with specific inhibitor Compound S1 | | Descriptor: | 2-(2-amino-1H-1,3-benzimidazol-1-yl)-N-(5-ethylpyridin-2-yl)acetamide, DIMETHYL SULFOXIDE, GLYCEROL, ... | | Authors: | Sawyer, T.K, Wibowo, A.S, Carter, J, Moussa, S.H. | | Deposit date: | 2024-08-07 | | Release date: | 2025-04-16 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Small molecule inhibitors of mannan-binding lectin-associated serine Proteases-2 and-3.
Eur.J.Med.Chem., 289, 2025
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7ROV
 | | KRAS G12D Mutant in complex with GMPPCP and cyclic peptide MP-9903 | | Descriptor: | Cyclic peptide MP-9903, GLYCEROL, Isoform 2B of GTPase KRas, ... | | Authors: | Orth, P. | | Deposit date: | 2021-08-02 | | Release date: | 2021-09-22 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.32 Å) | | Cite: | Discovery of cell active macrocyclic peptides with on-target inhibition of KRAS signaling.
Chem Sci, 12, 2021
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4N5T
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8GJS
 | | Stapled Peptide ALRN-6924 Bound to MDMX | | Descriptor: | ACE-LEU-THR-PHE-ALA-GLU-TYR-TRP-ALA-GLN-LEU-DAL-ALA-ALA-ALA-ALA-ALA-DAL, Protein Mdm4 | | Authors: | Graves, B.J, Janson, C, Lukacs, C. | | Deposit date: | 2023-03-16 | | Release date: | 2023-07-26 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Discovery of Sulanemadlin (ALRN-6924), the First Cell-Permeating, Stabilized alpha-Helical Peptide in Clinical Development.
J.Med.Chem., 66, 2023
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6KZU
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6AAW
 | | Mdm2 in complex with a D amino Acid Containing Stapled Peptide | | Descriptor: | ACE-LEU-THR-PHE-STQ-GLU-TYR-DTR-GLN-LEU-CBA-MK8-SER-ALA-ALA, E3 ubiquitin-protein ligase Mdm2 | | Authors: | Brown, C.J, Partridge, A.W. | | Deposit date: | 2018-07-19 | | Release date: | 2019-07-24 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | A Model System to Explore Macrocyclic Peptide Structural and Chirality Relationships: Tolerance of helix-breaking residues within the context of a stapled peptide.
To Be Published
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1SKJ
 | | COCRYSTAL STRUCTURE OF UREA-SUBSTITUTED PHOSPHOPEPTIDE COMPLEX | | Descriptor: | 4-[3-CARBOXYMETHYL-3-(4-PHOSPHONOOXY-BENZYL)-UREIDO]-4-[(3-CYCLOHEXYL-PROPYL)-METHYL-CARBAMOYL]BUTYRIC ACID, PP60 V-SRC TYROSINE KINASE TRANSFORMING PROTEIN | | Authors: | Holland, D.R, Rubin, J.R. | | Deposit date: | 1997-09-18 | | Release date: | 1998-02-25 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Design, synthesis, and cocrystal structure of a nonpeptide Src SH2 domain ligand.
J.Med.Chem., 40, 1997
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3KF4
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3KFA
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7HVP
 | | X-RAY CRYSTALLOGRAPHIC STRUCTURE OF A COMPLEX BETWEEN A SYNTHETIC PROTEASE OF HUMAN IMMUNODEFICIENCY VIRUS 1 AND A SUBSTRATE-BASED HYDROXYETHYLAMINE INHIBITOR | | Descriptor: | HIV-1 PROTEASE, INHIBITOR ACE-SER-LEU-ASN-PHE-PSI(CH(OH)-CH2N)-PRO-ILE VME (JG-365) | | Authors: | Swain, A.L, Miller, M.M, Green, J, Rich, D.H, Schneider, J, Kent, S.B.H, Wlodawer, A. | | Deposit date: | 1990-09-13 | | Release date: | 1993-07-15 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | X-ray crystallographic structure of a complex between a synthetic protease of human immunodeficiency virus 1 and a substrate-based hydroxyethylamine inhibitor.
Proc.Natl.Acad.Sci.USA, 87, 1990
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1IVP
 | | THE CRYSTALLOGRAPHIC STRUCTURE OF THE PROTEASE FROM HUMAN IMMUNODEFICIENCY VIRUS TYPE 2 WITH TWO SYNTHETIC PEPTIDIC TRANSITION STATE ANALOG INHIBITORS | | Descriptor: | 4-[(2R)-3-{[(1S,2S,3R,4S)-1-(cyclohexylmethyl)-2,3-dihydroxy-5-methyl-4-({(1S,2R)-2-methyl-1-[(pyridin-2-ylmethyl)carba moyl]butyl}carbamoyl)hexyl]amino}-2-{[(naphthalen-1-yloxy)acetyl]amino}-3-oxopropyl]-1H-imidazol-3-ium, HIV-2 PROTEASE | | Authors: | Mulichak, A.M, Watenpaugh, K.D. | | Deposit date: | 1993-03-18 | | Release date: | 1993-07-15 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | The crystallographic structure of the protease from human immunodeficiency virus type 2 with two synthetic peptidic transition state analog inhibitors.
J.Biol.Chem., 268, 1993
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1IJR
 | | Crystal structure of LCK SH2 complexed with nonpeptide phosphotyrosine mimetic | | Descriptor: | (4-{2-ACETYLAMINO-2-[1-(3-CARBAMOYL-4-CYCLOHEXYLMETHOXY-PHENYL)-ETHYLCARBAMOYL}-ETHYL}-2-PHOSPHONO-PHENOXY)-ACETIC ACID, PROTO-ONCOGENE TYROSINE-PROTEIN KINASE LCK | | Authors: | Kawahata, N.H, Yang, M.H, Luke, G.P, Shakespeare, W.C, Sundaramoorthi, R. | | Deposit date: | 2001-04-27 | | Release date: | 2002-05-01 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | A novel phosphotyrosine mimetic 4'-carboxymethyloxy-3'-phosphonophenylalanine (Cpp): exploitation in the design of nonpeptide inhibitors of pp60(Src) SH2 domain.
Bioorg.Med.Chem.Lett., 11, 2001
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1IVQ
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3IK3
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1BKL
 | | SELF-ASSOCIATED APO SRC SH2 DOMAIN | | Descriptor: | PP60 V-SRC TYROSINE KINASE TRANSFORMING PROTEIN | | Authors: | Holland, D.R, Rubin, J.R. | | Deposit date: | 1997-05-02 | | Release date: | 1997-07-23 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Novel Pp60Src Sh2 Domain Crystal Structures: A 2.0 Angstrom Co-Crystal Structure of a D-Amino Acid Substituted Phosphopeptide Complex and a 2.1 Angstrom Apo Structure Displaying Self-Association
To be Published
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1BKM
 | | COCRYSTAL STRUCTURE OF D-AMINO ACID SUBSTITUTED PHOSPHOPEPTIDE COMPLEX | | Descriptor: | PP60 V-SRC TYROSINE KINASE TRANSFORMING PROTEIN, [[O-PHOSPHONO-N-ACETYL-TYROSINYL]-GLUTAMYL-3[CYCLOHEXYLMETHYL]ALANINYL]-AMINE | | Authors: | Holland, D.R, Rubin, J.R. | | Deposit date: | 1997-05-02 | | Release date: | 1997-07-07 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure-Based Design of a Novel Series of Nonpeptide Ligands that Bind to the Pp60Src Sh2 Domain
J.Am.Chem.Soc., 119, 1997
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2HPE
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2HPF
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