8T4R
 
 | | RAG2-PHD finger in complex with H3K4tBuNle peptide | | Descriptor: | H3 histone peptide, V(D)J recombination-activating protein 2, ZINC ION | | Authors: | Kean, K.M, Travis, C.R, Waters, M.L. | | Deposit date: | 2023-06-09 | | Release date: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Trimethyllysine Reader Proteins Exhibit Widespread Charge-Agnostic Binding via Different Mechanisms to Cationic and Neutral Ligands.
J.Am.Chem.Soc., 146, 2024
|
|
8K5C
 | |
8K5D
 | |
8K5B
 | |
7M6T
 | | Crystal structure of SOCS2/ElonginB/ElonginC bound to a non-canonical peptide that enhances phospho-peptide binding | | Descriptor: | Elongin-B, Elongin-C, Non-canonical peptide F3, ... | | Authors: | Kershaw, N.J, Li, K, Linossi, E.M, Nicholson, S.E. | | Deposit date: | 2021-03-26 | | Release date: | 2021-10-13 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (3.194 Å) | | Cite: | Discovery of an exosite on the SOCS2-SH2 domain that enhances SH2 binding to phosphorylated ligands.
Nat Commun, 12, 2021
|
|
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
|
|
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
|
|
1M1X
 | | CRYSTAL STRUCTURE OF THE EXTRACELLULAR SEGMENT OF INTEGRIN ALPHA VBETA3 BOUND TO MN2+ | | Descriptor: | 2-acetamido-2-deoxy-alpha-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Xiong, J.-P, Stehle, T, Zhang, R, Joachimiak, A, Frech, M, Goodman, S.L, Arnaout, M.A. | | Deposit date: | 2002-06-20 | | Release date: | 2002-08-14 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (3.3 Å) | | Cite: | Crystal structure of the extracellular segment of integrin alpha Vbeta3 in complex with an Arg-Gly-Asp ligand.
Science, 296, 2002
|
|
6GMN
 | | pVHL:EloB:EloC in complex with methyl 4H-furo[3,2-b]pyrrole-5-carboxylate | | Descriptor: | ACETATE ION, Elongin-B, Elongin-C, ... | | Authors: | Van Molle, I, Lucas, X, Ciulli, A. | | Deposit date: | 2018-05-27 | | Release date: | 2018-08-08 | | Last modified: | 2018-09-05 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Surface Probing by Fragment-Based Screening and Computational Methods Identifies Ligandable Pockets on the von Hippel-Lindau (VHL) E3 Ubiquitin Ligase.
J. Med. Chem., 61, 2018
|
|
6QWG
 | | Serial Femtosecond Crystallography Structure of Cu Nitrite Reductase from Achromobacter cycloclastes: Nitrite complex at Room Temperature | | Descriptor: | COPPER (II) ION, Copper-containing nitrite reductase, NITRITE ION | | Authors: | Ebrahim, A.E, Moreno-Chicano, T, Appleby, M.V, Worrall, J.W, Duyvesteyn, H.M.E, Strange, R.W, Beale, J, Axford, D, Sherrell, D.A, Sugimoto, H, Owada, S, Tono, K, Owen, R.L. | | Deposit date: | 2019-03-05 | | Release date: | 2019-11-20 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | High-throughput structures of protein-ligand complexes at room temperature using serial femtosecond crystallography.
Iucrj, 6, 2019
|
|
7UTC
 | |
7UUT
 | | Ternary complex crystal structure of secondary alcohol dehydrogenases from the Thermoanaerobacter ethanolicus mutants C295A and I86A provides better understanding of catalytic mechanism | | Descriptor: | (2R)-pentan-2-ol, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, POTASSIUM ION, ... | | Authors: | Dinh, T, Phillips, R, Rahn, K. | | Deposit date: | 2022-04-28 | | Release date: | 2022-05-11 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Crystallographic snapshots of ternary complexes of thermophilic secondary alcohol dehydrogenase from Thermoanaerobacter pseudoethanolicus reveal the dynamics of ligand exchange and the proton relay network.
Proteins, 90, 2022
|
|
2VE3
 | | Retinoic acid bound cyanobacterial CYP120A1 | | Descriptor: | PROTOPORPHYRIN IX CONTAINING FE, PUTATIVE CYTOCHROME P450 120, RETINOIC ACID | | Authors: | Kuhnel, K, Ke, N, Sligar, S.G, Schuler, M.A, Schlichting, I. | | Deposit date: | 2007-10-15 | | Release date: | 2008-04-29 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Crystal Structures of Substrate-Free and Retinoic Acid-Bound Cyanobacterial Cytochrome P450 Cyp120A1.
Biochemistry, 47, 2008
|
|
5DJ5
 | | Crystal structure of rice DWARF14 in complex with synthetic strigolactone GR24 | | Descriptor: | (3E,3aR,8bS)-3-({[(2R)-4-methyl-5-oxo-2,5-dihydrofuran-2-yl]oxy}methylidene)-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]furan-2-one, Probable strigolactone esterase D14 | | Authors: | Zhou, X.E, Zhao, L.-H, Yi, W, Wu, Z.-S, Liu, Y, Kang, Y, Hou, L, de Waal, P.W, Li, S, Jiang, Y, Melcher, K, Xu, H.E. | | Deposit date: | 2015-09-01 | | Release date: | 2015-10-28 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Destabilization of strigolactone receptor DWARF14 by binding of ligand and E3-ligase signaling effector DWARF3.
Cell Res., 25, 2015
|
|
6FZ5
 | | Human N-myristoyltransferase (NMT1) with Myristoyl-CoA and inhibitor bound | | Descriptor: | 4-[3-[(8~{a}~{R})-3,4,6,7,8,8~{a}-hexahydro-1~{H}-pyrrolo[1,2-a]pyrazin-2-yl]propyl]-2,6-bis(chloranyl)-~{N}-methyl-~{N}-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide, GLYCEROL, Glycylpeptide N-tetradecanoyltransferase 1, ... | | Authors: | Kersten, F.C, Brenk, R. | | Deposit date: | 2018-03-14 | | Release date: | 2019-03-27 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | How To Design Selective Ligands for Highly Conserved Binding Sites: A Case Study UsingN-Myristoyltransferases as a Model System.
J.Med.Chem., 63, 2020
|
|
5D2M
 | | Complex between human SUMO2-RANGAP1, UBC9 and ZNF451 | | Descriptor: | 1,2-ETHANEDIOL, Ran GTPase-activating protein 1, SUMO-conjugating enzyme UBC9, ... | | Authors: | Cappadocia, L, Lima, C.D. | | Deposit date: | 2015-08-05 | | Release date: | 2015-11-04 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structural basis for catalytic activation by the human ZNF451 SUMO E3 ligase.
Nat.Struct.Mol.Biol., 22, 2015
|
|
6FZ3
 | | Human N-myristoyltransferase (NMT1) with Myristoyl-CoA and inhibitor bound | | Descriptor: | 2,6-bis(chloranyl)-4-[2-(4-methylpiperazin-1-yl)pyridin-4-yl]-~{N}-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide, GLYCEROL, Glycylpeptide N-tetradecanoyltransferase 1, ... | | Authors: | Kersten, F.C, Brenk, R. | | Deposit date: | 2018-03-13 | | Release date: | 2019-03-27 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | How To Design Selective Ligands for Highly Conserved Binding Sites: A Case Study UsingN-Myristoyltransferases as a Model System.
J.Med.Chem., 63, 2020
|
|
5V0N
 | | BACE1 in complex with inhibitor 5g | | Descriptor: | Beta-secretase 1, GLYCEROL, N-{(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-1-hydroxy-3-phenylpropan-2-yl}-7-ethyl-1,3,3-trimethyl-2,2-dioxo-1,2,3,4-tetrahydro-2lambda~6~-[1,2,5]thiadiazepino[3,4,5-hi]indole-9-carboxamide, ... | | Authors: | Mesecar, A, Ghosh, A, Yen, Y.-C. | | Deposit date: | 2017-02-28 | | Release date: | 2017-05-03 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.155 Å) | | Cite: | Design, synthesis, and X-ray structural studies of BACE-1 inhibitors containing substituted 2-oxopiperazines as P1'-P2' ligands.
Bioorg. Med. Chem. Lett., 27, 2017
|
|
5V88
 | | Structure of DCN1 bound to NAcM-COV | | Descriptor: | Lysozyme,DCN1-like protein 1, N-{2-[({1-[(2R)-pentan-2-yl]piperidin-4-yl}{[3-(trifluoromethyl)phenyl]carbamoyl}amino)methyl]phenyl}propanamide | | Authors: | Guy, R.K, Schulman, B.A, Scott, D.C, Hammill, J.T. | | Deposit date: | 2017-03-21 | | Release date: | 2017-05-24 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.601 Å) | | Cite: | Blocking an N-terminal acetylation-dependent protein interaction inhibits an E3 ligase.
Nat. Chem. Biol., 13, 2017
|
|
6YWZ
 | | Crystal structure of SHANK1 PDZ in complex with a peptide-small molecule hybrid | | Descriptor: | 2-[(~{E})-(4-oxidanylidenebutanoylhydrazinylidene)methyl]benzoic acid, ARGININE, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Hegedus, Z, Hobor, F, Shoemark, D.K, Celis, S, Lian, L.J, Trinh, C.H, Sessions, R.B, Edwards, T.A, Wilson, A.J. | | Deposit date: | 2020-04-30 | | Release date: | 2021-01-20 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.12 Å) | | Cite: | Identification of beta-strand mediated protein-protein interaction inhibitors using ligand-directed fragment ligation.
Chem Sci, 12, 2021
|
|
3ERN
 | | Crystal structure of 2C-methyl-D-erythritol 2,4-clycodiphosphate synthase complexed with AraCMP | | Descriptor: | 2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase, CYTOSINE ARABINOSE-5'-PHOSPHATE, GERANYL DIPHOSPHATE, ... | | Authors: | Hunter, W.N, Ramsden, N.L, Kemp, L.A. | | Deposit date: | 2008-10-02 | | Release date: | 2009-08-25 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | A structure-based approach to ligand discovery for 2C-methyl-D-erythritol-2,4-cyclodiphosphate synthase: a target for antimicrobial therapy
J.Med.Chem., 52, 2009
|
|
6YX1
 | | Crystal structure of SHANK1 PDZ in complex with a peptide-small molecule hybrid | | Descriptor: | 2-[[2-(5-oxidanylidenepentanoyl)hydrazinyl]methyl]benzoic acid, ARGININE, LEUCINE, ... | | Authors: | Hegedus, Z, Hobor, F, Shoemark, D.K, Celis, S, Lian, L.J, Trinh, C.H, Sessions, R.B, Edwards, T.A, Wilson, A.J. | | Deposit date: | 2020-04-30 | | Release date: | 2021-01-20 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Identification of beta-strand mediated protein-protein interaction inhibitors using ligand-directed fragment ligation.
Chem Sci, 12, 2021
|
|
3PAK
 | | Crystal Structure of Rat Surfactant Protein A neck and carbohydrate recognition domain (NCRD) complexed with Mannose | | Descriptor: | CALCIUM ION, Pulmonary surfactant-associated protein A, SODIUM ION, ... | | Authors: | Shang, F, Rynkiewicz, M.J, McCormack, F.X, Wu, H, Cafarella, T.M, Head, J, Seaton, B.A. | | Deposit date: | 2010-10-19 | | Release date: | 2010-11-03 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystallographic complexes of surfactant protein A and carbohydrates reveal ligand-induced conformational change.
J.Biol.Chem., 286, 2011
|
|
3PAQ
 | | Surfactant Protein A neck and carbohydrate recognition domain (NCRD) complexed with alpha-methylmannose | | Descriptor: | CALCIUM ION, Pulmonary surfactant-associated protein A, SODIUM ION, ... | | Authors: | Shang, F, Rynkiewicz, M.J, McCormack, F.X, Wu, H, Cafarella, T.M, Head, J, Seaton, B.A. | | Deposit date: | 2010-10-19 | | Release date: | 2010-11-03 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Crystallographic complexes of surfactant protein A and carbohydrates reveal ligand-induced conformational change.
J.Biol.Chem., 286, 2011
|
|
8G8P
 | |
