PDB: 98078 resultsInfo pagesStatus searchChemie searchBIRD

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1MCR	PRINCIPLES AND PITFALLS IN DESIGNING SITE DIRECTED PEPTIDE LIGANDS Descriptor: IMMUNOGLOBULIN LAMBDA DIMER MCG (LIGHT CHAIN), PEPTIDE N-ACETYL-L-HIS-D-PRO-OH Authors: Edmundson, A.B, Harris, D.L, Fan, Z.-C, Guddat, L.W. Deposit date: 1993-02-25 Release date: 1994-01-31 Last modified: 2024-10-09 Method: X-RAY DIFFRACTION (2.7 Å) Cite: Principles and pitfalls in designing site-directed peptide ligands. Proteins, 16, 1993
4NVF	Predicting protein conformational response in prospective ligand discovery Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Cytochrome c peroxidase, PROTOPORPHYRIN IX CONTAINING FE Authors: Fischer, M, Fraser, J.S. Deposit date: 2013-12-05 Release date: 2013-12-18 Last modified: 2024-02-28 Method: X-RAY DIFFRACTION (1.49 Å) Cite: Incorporation of protein flexibility and conformational energy penalties in docking screens to improve ligand discovery. Nat Chem, 6, 2014
4NVD	Predicting protein conformational response in prospective ligand discovery. Descriptor: Cytochrome c peroxidase, PROTOPORPHYRIN IX CONTAINING FE, quinazolin-4-amine Authors: Fischer, M, Fraser, J.S. Deposit date: 2013-12-05 Release date: 2013-12-18 Last modified: 2024-02-28 Method: X-RAY DIFFRACTION (1.3 Å) Cite: Incorporation of protein flexibility and conformational energy penalties in docking screens to improve ligand discovery. Nat Chem, 6, 2014
4NVI	Predicting protein conformational response in prospective ligand discovery. Descriptor: 3-bromoquinolin-4-amine, Cytochrome c peroxidase, PHOSPHATE ION, ... Authors: Fischer, M, Fraser, J.S. Deposit date: 2013-12-05 Release date: 2013-12-25 Last modified: 2024-02-28 Method: X-RAY DIFFRACTION (1.51 Å) Cite: Incorporation of protein flexibility and conformational energy penalties in docking screens to improve ligand discovery. Nat Chem, 6, 2014
4NVC	Predicting protein conformational response in prospective ligand discovery Descriptor: BENZAMIDINE, Cytochrome c peroxidase, PROTOPORPHYRIN IX CONTAINING FE Authors: Fischer, M, Fraser, J.S. Deposit date: 2013-12-05 Release date: 2013-12-18 Last modified: 2024-02-28 Method: X-RAY DIFFRACTION (1.6 Å) Cite: Incorporation of protein flexibility and conformational energy penalties in docking screens to improve ligand discovery. Nat Chem, 6, 2014
4NVA	Predicting protein conformational response in prospective ligand discovery Descriptor: Cytochrome c peroxidase, PROTOPORPHYRIN IX CONTAINING FE Authors: Fischer, M, Fraser, J.S. Deposit date: 2013-12-05 Release date: 2013-12-18 Last modified: 2024-02-28 Method: X-RAY DIFFRACTION (1.57 Å) Cite: Incorporation of protein flexibility and conformational energy penalties in docking screens to improve ligand discovery. Nat Chem, 6, 2014
4NVL	Predicting protein conformational response in prospective ligand discovery. Descriptor: 1-(1H-benzimidazol-1-yl)propan-2-one, Cytochrome c peroxidase, PHOSPHATE ION, ... Authors: Fischer, M, Fraser, J.S. Deposit date: 2013-12-05 Release date: 2013-12-25 Last modified: 2024-02-28 Method: X-RAY DIFFRACTION (1.432 Å) Cite: Incorporation of protein flexibility and conformational energy penalties in docking screens to improve ligand discovery. Nat Chem, 6, 2014
4NVH	Predicting protein conformational response in prospective ligand discovery Descriptor: 3-nitroquinolin-4-amine, Cytochrome c peroxidase, PROTOPORPHYRIN IX CONTAINING FE Authors: Fischer, M, Fraser, J.S. Deposit date: 2013-12-05 Release date: 2013-12-18 Last modified: 2024-02-28 Method: X-RAY DIFFRACTION (1.24 Å) Cite: Incorporation of protein flexibility and conformational energy penalties in docking screens to improve ligand discovery. Nat Chem, 6, 2014
7P0K	Crystal structure of Autotaxin (ENPP2) with 18F-labeled positron emission tomography ligand Descriptor: 2-[[2-ethyl-6-[4-[2-[(3~{R})-3-fluoranylpyrrolidin-1-yl]-2-oxidanylidene-ethyl]piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]-methyl-amino]-4-(4-fluorophenyl)-2,3-dihydro-1,3-thiazole-5-carbonitrile, 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... Authors: Salgado-Polo, F, Shao, T, Xiao, Z, Van, R, Chen, J, Rong, J, Haider, A, Shao, Y, Josephson, L, Perrakis, A, Liang, S.H. Deposit date: 2021-06-29 Release date: 2022-07-13 Last modified: 2024-10-16 Method: X-RAY DIFFRACTION (2.2 Å) Cite: Imaging Autotaxin In Vivo with 18 F-Labeled Positron Emission Tomography Ligands J Med Chem, 64, 2021
1ATG	AZOTOBACTER VINELANDII PERIPLASMIC MOLYBDATE-BINDING PROTEIN Descriptor: 1,2-ETHANEDIOL, ACETATE ION, PERIPLASMIC MOLYBDATE-BINDING PROTEIN, ... Authors: Lawson, D.M, Pau, R.N, Williams, C.E.M, Mitchenall, L.A. Deposit date: 1997-08-14 Release date: 1998-10-14 Last modified: 2024-02-07 Method: X-RAY DIFFRACTION (1.2 Å) Cite: Ligand size is a major determinant of specificity in periplasmic oxyanion-binding proteins: the 1.2 A resolution crystal structure of Azotobacter vinelandii ModA. Structure, 6, 1998
4NVN	Predicting protein conformational response in prospective ligand discovery Descriptor: 2,3-dihydrobenzo[h][1,6]naphthyridin-4(1H)-one, Cytochrome c peroxidase, PHOSPHATE ION, ... Authors: Fischer, M, Fraser, J.S. Deposit date: 2013-12-05 Release date: 2013-12-25 Last modified: 2024-02-28 Method: X-RAY DIFFRACTION (1.47 Å) Cite: Incorporation of protein flexibility and conformational energy penalties in docking screens to improve ligand discovery. Nat Chem, 6, 2014
4NVB	Predicting protein conformational response in prospective ligand discovery. Descriptor: 2-AMINO-5-METHYLTHIAZOLE, Cytochrome c peroxidase, PROTOPORPHYRIN IX CONTAINING FE Authors: Fischer, M, Fraser, J.S. Deposit date: 2013-12-05 Release date: 2013-12-18 Last modified: 2024-02-28 Method: X-RAY DIFFRACTION (1.17 Å) Cite: Incorporation of protein flexibility and conformational energy penalties in docking screens to improve ligand discovery. Nat Chem, 6, 2014
4NVM	Predicting protein conformational response in prospective ligand discovery Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 3-(1H-benzimidazol-1-yl)propanamide, Cytochrome c peroxidase, ... Authors: Fischer, M, Fraser, J.S. Deposit date: 2013-12-05 Release date: 2013-12-25 Last modified: 2024-02-28 Method: X-RAY DIFFRACTION (1.51 Å) Cite: Incorporation of protein flexibility and conformational energy penalties in docking screens to improve ligand discovery. Nat Chem, 6, 2014
4OQ7	Predicting protein conformational response in prospective ligand discovery. Descriptor: Cytochrome c peroxidase, PROTOPORPHYRIN IX CONTAINING FE Authors: Fischer, M, Fraser, J.S. Deposit date: 2014-02-07 Release date: 2014-02-26 Last modified: 2024-02-28 Method: X-RAY DIFFRACTION (1.89 Å) Cite: Incorporation of protein flexibility and conformational energy penalties in docking screens to improve ligand discovery. Nat Chem, 6, 2014
5O76	Structure of phosphoY371 c-CBL in complex with ZAP70-peptide and UbV.pCBL ubiquitin variant Descriptor: CALCIUM ION, E3 ubiquitin-protein ligase CBL, Tyrosine protein kinase ZAP70 peptide, ... Authors: Gabrielsen, M, Buetow, L, Huang, D.T. Deposit date: 2017-06-08 Release date: 2017-11-01 Last modified: 2024-11-20 Method: X-RAY DIFFRACTION (2.473 Å) Cite: A General Strategy for Discovery of Inhibitors and Activators of RING and U-box E3 Ligases with Ubiquitin Variants. Mol. Cell, 68, 2017
1PB7	CRYSTAL STRUCTURE OF THE NR1 LIGAND BINDING CORE IN COMPLEX WITH GLYCINE AT 1.35 ANGSTROMS RESOLUTION Descriptor: GLYCINE, N-methyl-D-aspartate Receptor Subunit 1 Authors: Furukawa, H, Gouaux, E. Deposit date: 2003-05-14 Release date: 2003-06-24 Last modified: 2024-10-30 Method: X-RAY DIFFRACTION (1.35 Å) Cite: Mechanisms of activation, inhibition and specificity: crystal structures of the NMDA receptor NR1 ligand-binding core Embo J., 22, 2003
1PB8	CRYSTAL STRUCTURE OF THE NR1 LIGAND BINDING CORE IN COMPLEX WITH D-SERINE AT 1.45 ANGSTROMS RESOLUTION Descriptor: D-SERINE, N-methyl-D-aspartate Receptor Subunit 1 Authors: Furukawa, H, Gouaux, E. Deposit date: 2003-05-14 Release date: 2003-06-24 Last modified: 2024-11-20 Method: X-RAY DIFFRACTION (1.45 Å) Cite: Mechanisms of activation, inhibition and specificity: crystal structures of the NMDA receptor NR1 ligand-binding core Embo J., 22, 2003
3F3M	Six Crystal Structures of Two Phosphopantetheine Adenylyltransferases Reveal an Alternative Ligand Binding Mode and an Associated Structural Change Descriptor: 3'-PHOSPHATE-ADENOSINE-5'-PHOSPHATE SULFATE, Phosphopantetheine adenylyltransferase Authors: Lee, H.H, Yoon, H.J, Suh, S.W. Deposit date: 2008-10-31 Release date: 2009-10-20 Last modified: 2023-11-01 Method: X-RAY DIFFRACTION (2.4 Å) Cite: The structure of Staphylococcus aureus phosphopantetheine adenylyltransferase in complex with 3'-phosphoadenosine 5'-phosphosulfate reveals a new ligand-binding mode Acta Crystallogr.,Sect.F, 65, 2009
5MKU	Crystal structure of the Retinoid X Receptor alpha in complex with synthetic honokiol derivative 4 and a fragment of the TIF2 co-activator. Descriptor: (~{E})-3-[4-oxidanyl-3-(3-propan-2-ylphenyl)phenyl]prop-2-enoic acid, HIS-LYS-ILE-LEU-HIS-ARG-LEU-LEU-GLN-ASP-SER, Retinoic acid receptor RXR-alpha Authors: Andrei, S.A, Brunsveld, L, Scheepstra, M, Ottmann, C. Deposit date: 2016-12-05 Release date: 2017-11-08 Last modified: 2024-01-17 Method: X-RAY DIFFRACTION (1.78 Å) Cite: Ligand Dependent Switch from RXR Homo- to RXR-NURR1 Heterodimerization. ACS Chem Neurosci, 8, 2017
1PB9	CRYSTAL STRUCTURE OF THE NR1 LIGAND BINDING CORE IN COMPLEX WITH D-CYCLOSERINE AT 1.60 ANGSTROMS RESOLUTION Descriptor: (R)-4-AMINO-ISOXAZOLIDIN-3-ONE, N-methyl-D-aspartate Receptor Subunit 1 Authors: Furukawa, H, Gouaux, E. Deposit date: 2003-05-14 Release date: 2003-06-24 Last modified: 2024-10-30 Method: X-RAY DIFFRACTION (1.6 Å) Cite: Mechanisms of activation, inhibition and specificity: crystal structures of the NMDA receptor NR1 ligand-binding core Embo J., 22, 2003
2RAL	Crystal Structure Analysis of double cysteine mutant of S.epidermidis adhesin SdrG: Evidence for the Dock,Lock and Latch ligand binding mechanism Descriptor: Serine-aspartate repeat-containing protein G Authors: Ponnuraj, K, Sthanam, N, Bowden, M.G, Hook, M. Deposit date: 2007-09-17 Release date: 2007-11-06 Last modified: 2024-10-30 Method: X-RAY DIFFRACTION (2.8 Å) Cite: Evidence for the "dock, lock, and latch" ligand binding mechanism of the staphylococcal microbial surface component recognizing adhesive matrix molecules (MSCRAMM) SdrG. J.Biol.Chem., 283, 2008
6HUE	ParkinS65N Descriptor: CHLORIDE ION, E3 ubiquitin-protein ligase parkin, GLYCEROL, ... Authors: McWilliams, T.G, Barini, E, Pohjolan-Pirhonen, R, Brooks, S.P, Singh, F, Burel, S, Balk, K, Kumar, A, Montava-Garriga, L, Prescott, A.R, Hassoun, S.M, Mouton-Liger, F, Ball, G, Hills, R, Knebel, A, Ulusoy, A, Di Monte, D.A, Tamjar, J, Antico, O, Fears, K, Smith, L, Brambilla, R, Palin, E, Valori, M, Eerola-Rautio, J, Tienari, P, Corti, O, Dunnett, S.B, Ganley, I.G, Suomalainen, A, Muqit, M.M.K. Deposit date: 2018-10-07 Release date: 2018-10-17 Last modified: 2024-01-24 Method: X-RAY DIFFRACTION (2.85 Å) Cite: Phosphorylation of Parkin at serine 65 is essential for its activation in vivo . Open Biology, 8, 2018
1C4R	THE STRUCTURE OF THE LIGAND-BINDING DOMAIN OF NEUREXIN 1BETA: REGULATION OF LNS DOMAIN FUNCTION BY ALTERNATIVE SPLICING Descriptor: NEUREXIN-I BETA Authors: Rudenko, G, Nguyen, T, Chelliah, Y, Sudhof, T.C, Deisenhofer, J. Deposit date: 1999-09-28 Release date: 2000-10-04 Last modified: 2023-12-27 Method: X-RAY DIFFRACTION (2.6 Å) Cite: The structure of the ligand-binding domain of neurexin Ibeta: regulation of LNS domain function by alternative splicing. Cell(Cambridge,Mass.), 99, 1999
1MY3	crystal structure of glutamate receptor ligand-binding core in complex with bromo-willardiine in the Zn crystal form Descriptor: 2-AMINO-3-(5-BROMO-2,4-DIOXO-3,4-DIHYDRO-2H-PYRIMIDIN-1-YL)-PROPIONIC ACID, GLUTAMATE RECEPTOR 2, ZINC ION Authors: Jin, R, Gouaux, E. Deposit date: 2002-10-03 Release date: 2003-06-10 Last modified: 2024-11-20 Method: X-RAY DIFFRACTION (1.75 Å) Cite: Probing the Function, Conformational Plasticity, and Dimer-Dimer Contacts of the GluR2 Ligand-Binding Core: Studies of 5-Substituted Willardiines and GluR2 S1S2 in the Crystal Biochemistry, 42, 2003
1OSG	Complex between BAFF and a BR3 derived peptide presented in a beta-hairpin scaffold Descriptor: BR3 derived PEPTIDE, MAGNESIUM ION, Tumor necrosis factor ligand superfamily member 13B Authors: Gordon, N.C, Pan, B, Hymowitz, S.G, Yin, J.P, Kelley, R.F, Cochran, A.G, Yan, M, Dixit, V.M, Fairbrother, W.J, Starovasnik, M.A. Deposit date: 2003-03-19 Release date: 2003-05-27 Last modified: 2024-10-30 Method: X-RAY DIFFRACTION (3 Å) Cite: BAFF/BLyS receptor 3 comprises a minimal TNF receptor-like module that encodes a highly focused ligand-binding site Biochemistry, 42, 2003

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