7P3A
 
 | | N-terminal domain of CGI-99 | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, CHLORIDE ION, ISOPROPYL ALCOHOL, ... | | Authors: | Kroupova, A, Jinek, M. | | Deposit date: | 2021-07-07 | | Release date: | 2021-12-22 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Molecular architecture of the human tRNA ligase complex.
Elife, 10, 2021
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3F1N
 | | Crystal structure of a high affinity heterodimer of HIF2 alpha and ARNT C-terminal PAS domains, with internally bound ethylene glycol. | | Descriptor: | 1,2-ETHANEDIOL, Aryl hydrocarbon receptor nuclear translocator, Endothelial PAS domain-containing protein 1 | | Authors: | Scheuermann, T.H, Tomchick, D.R, Machius, M, Guo, Y, Bruick, R.K, Gardner, K.H. | | Deposit date: | 2008-10-28 | | Release date: | 2009-01-20 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.479 Å) | | Cite: | Artificial ligand binding within the HIF2alpha PAS-B domain of the HIF2 transcription factor.
Proc.Natl.Acad.Sci.USA, 106, 2009
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8GRJ
 | | Crystal structure of gamma-alpha subunit complex from Burkholderia cepacia FAD glucose dehydrogenase in complex with gluconolactone | | Descriptor: | D-glucono-1,5-lactone, FE3-S4 CLUSTER, FLAVIN-ADENINE DINUCLEOTIDE, ... | | Authors: | Yoshida, H, Kojima, K, Tsugawa, W, Okuda-Shimazaki, J, Kerrigan, J.A, Sode, K. | | Deposit date: | 2022-09-01 | | Release date: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.95 Å) | | Cite: | Crystal structure of gamma-alpha subunit complex from Burkholderia cepacia FAD glucose dehydrogenase in complex with gluconolactone
To Be Published
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7APM
 | | tRNA-guanine transglycosylase H319C mutant spin-labeled with MTSL. | | Descriptor: | CHLORIDE ION, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | | Authors: | Nguyen, D, Heine, A, Klebe, G. | | Deposit date: | 2020-10-18 | | Release date: | 2020-10-28 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.66 Å) | | Cite: | Unraveling a Ligand-Induced Twist of a Homodimeric Enzyme by Pulsed Electron-Electron Double Resonance.
Angew.Chem.Int.Ed.Engl., 60, 2021
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2ZGB
 | | Thrombin Inhibition | | Descriptor: | D-leucyl-N-(3-chlorobenzyl)-L-prolinamide, Hirudin variant-1, SODIUM ION, ... | | Authors: | Baum, B, Heine, A, Klebe, G. | | Deposit date: | 2008-01-21 | | Release date: | 2008-12-16 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Non-additivity of functional group contributions in protein-ligand binding: a comprehensive study by crystallography and isothermal titration calorimetry.
J.Mol.Biol., 397, 2010
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2ZI2
 | | Thrombin Inhibition | | Descriptor: | 1-butanoyl-N-(4-carbamimidoylbenzyl)-L-prolinamide, BENZAMIDINE, Hirudin variant-1, ... | | Authors: | Baum, B, Heine, A, Klebe, G. | | Deposit date: | 2008-02-13 | | Release date: | 2009-01-13 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Non-additivity of functional group contributions in protein-ligand binding: a comprehensive study by crystallography and isothermal titration calorimetry.
J.Mol.Biol., 397, 2010
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8V6U
 | | 5HT2AR-miniGq heterotrimer in complex with a novel agonist obtained from large scale docking | | Descriptor: | 4-{(3R)-1-[(1R)-1-(pyrimidin-2-yl)ethyl]piperidin-3-yl}phenol, 5-hydroxytryptamine receptor 2A, G protein alpha-subunit q (Gi2-mini-Gq chimera), ... | | Authors: | Gumpper, R.H, Wang, L, Kapolka, N, Skiniotis, G, Roth, B.L. | | Deposit date: | 2023-12-03 | | Release date: | 2024-05-29 | | Last modified: | 2024-07-03 | | Method: | ELECTRON MICROSCOPY (3 Å) | | Cite: | AlphaFold2 structures guide prospective ligand discovery.
Science, 384, 2024
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6Z1J
 | | Photosynthetic Reaction Center From Rhodobacter Sphaeroides strain RV LSP co-crystallization with spheroidene | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, (2R)-2-hydroxy-3-(phosphonooxy)propyl (9E)-octadec-9-enoate, BACTERIOCHLOROPHYLL A, ... | | Authors: | Gabdulkhakov, A.G, Fufina, T.Y, Vasilieva, L.G, Betzel, C, Selikhanov, G.K. | | Deposit date: | 2020-05-13 | | Release date: | 2020-12-02 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Novel approaches for the lipid sponge phase crystallization of the Rhodobacter sphaeroides photosynthetic reaction center.
Iucrj, 7, 2020
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6TTK
 | | Crystal structure of the kelch domain of human KLHL12 in complex with DVL1 peptide | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, DVL1, ... | | Authors: | Chen, Z, Williams, E, Pike, A.C.W, Strain-Damerell, C, Wang, D, Chalk, R, Burgess-Brown, N, Krojer, T, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A.N. | | Deposit date: | 2019-12-27 | | Release date: | 2020-02-12 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.383 Å) | | Cite: | Identification of a PGXPP degron motif in dishevelled and structural basis for its binding to the E3 ligase KLHL12.
Open Biology, 10, 2020
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1V6O
 | | Peanut lectin complexed with 10mer peptide (PVRIWSSATG) | | Descriptor: | CALCIUM ION, Galactose-binding lectin, MANGANESE (II) ION | | Authors: | Kundhavai Natchiar, S, Arockia Jeyaprakash, A, Ramya, T.N.C, Thomas, C.J, Suguna, K, Surolia, A, Vijayan, M. | | Deposit date: | 2003-12-02 | | Release date: | 2004-02-10 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Structural plasticity of peanut lectin: an X-ray analysis involving variation in pH, ligand binding and crystal structure.
Acta Crystallogr.,Sect.D, 60, 2004
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6ID0
 | | Cryo-EM structure of a human intron lariat spliceosome prior to Prp43 loaded (ILS1 complex) at 2.9 angstrom resolution | | Descriptor: | 116 kDa U5 small nuclear ribonucleoprotein component, CWF19-like protein 2, Cell division cycle 5-like protein, ... | | Authors: | Zhang, X, Zhan, X, Yan, C, Shi, Y. | | Deposit date: | 2018-09-07 | | Release date: | 2019-03-13 | | Last modified: | 2020-10-14 | | Method: | ELECTRON MICROSCOPY (2.9 Å) | | Cite: | Structures of the human spliceosomes before and after release of the ligated exon.
Cell Res., 29, 2019
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1S0Z
 | | Crystal structure of the VDR LBD complexed to seocalcitol. | | Descriptor: | SEOCALCITOL, Vitamin D3 receptor | | Authors: | Tocchini-Valentini, G, Rochel, N, Wurtz, J.M, Moras, D. | | Deposit date: | 2004-01-05 | | Release date: | 2004-04-13 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Crystal structures of the vitamin D nuclear receptor liganded with the vitamin D side chain analogues calcipotriol and seocalcitol, receptor agonists of clinical importance. Insights into a structural basis for the switching of calcipotriol to a receptor antagonist by further side chain modification.
J.Med.Chem., 47, 2004
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1V6J
 | | peanut lectin-lactose complex crystallized in orthorhombic form at acidic pH | | Descriptor: | CALCIUM ION, Galactose-binding lectin, MANGANESE (II) ION, ... | | Authors: | Kundhavai Natchiar, S, Arockia Jeyaprakash, A, Ramya, T.N.C, Thomas, C.J, Suguna, K, Surolia, A, Vijayan, M. | | Deposit date: | 2003-12-01 | | Release date: | 2004-02-10 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Structural plasticity of peanut lectin: an X-ray analysis involving variation in pH, ligand binding and crystal structure.
Acta Crystallogr.,Sect.D, 60, 2004
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1V6K
 | | Peanut lectin-lactose complex in the presence of peptide(IWSSAGNVA) | | Descriptor: | CALCIUM ION, Galactose-binding lectin, MANGANESE (II) ION, ... | | Authors: | Kundhavai Natchiar, S, Arockia Jeyaprakash, A, Ramya, T.N.C, Thomas, C.J, Suguna, K, Surolia, A, Vijayan, M. | | Deposit date: | 2003-12-01 | | Release date: | 2004-02-10 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structural plasticity of peanut lectin: an X-ray analysis involving variation in pH, ligand binding and crystal structure.
Acta Crystallogr.,Sect.D, 60, 2004
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1V6L
 | | Peanut lectin-lactose complex in the presence of 9mer peptide (PVIWSSATG) | | Descriptor: | CALCIUM ION, Galactose-binding lectin, MANGANESE (II) ION, ... | | Authors: | Kundhavai Natchiar, S, Arockia Jeyaprakash, A, Ramya, T.N.C, Thomas, C.J, Suguna, K, Surolia, A, Vijayan, M. | | Deposit date: | 2003-12-01 | | Release date: | 2004-02-10 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structural plasticity of peanut lectin: an X-ray analysis involving variation in pH, ligand binding and crystal structure.
Acta Crystallogr.,Sect.D, 60, 2004
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3P17
 | | Thrombin Inhibition by Pyridin Derivatives | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, D-phenylalanyl-N-(pyridin-3-ylmethyl)-L-prolinamide, Hirudin variant-2, ... | | Authors: | Biela, A, Heine, A, Klebe, G. | | Deposit date: | 2010-09-30 | | Release date: | 2011-11-02 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.43 Å) | | Cite: | Impact of ligand and protein desolvation on ligand binding to the S1 pocket of thrombin.
J.Mol.Biol., 418, 2012
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4H2T
 | | Crystal structure of Bradyrhizobium japonicum glycine:[carrier protein] ligase complexed with cognate carrier protein and an analogue of glycyl adenylate | | Descriptor: | 4'-PHOSPHOPANTETHEINE, 5'-O-(glycylsulfamoyl)adenosine, Amino acid--[acyl-carrier-protein] ligase 1, ... | | Authors: | Luic, M, Weygand-Durasevic, I, Ivic, N, Mocibob, M. | | Deposit date: | 2012-09-13 | | Release date: | 2013-03-06 | | Last modified: | 2013-06-19 | | Method: | X-RAY DIFFRACTION (2.44 Å) | | Cite: | Adaptation of aminoacyl-tRNA synthetase catalytic core to carrier protein aminoacylation.
Structure, 21, 2013
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6BME
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1V6I
 | | Peanut lectin-lactose complex in acidic pH | | Descriptor: | CALCIUM ION, Galactose-binding lectin, MANGANESE (II) ION, ... | | Authors: | Kundhavai Natchiar, S, Arockia Jeyaprakash, A, Ramya, T.N.C, Thomas, C.J, Suguna, K, Surolia, A, Vijayan, M. | | Deposit date: | 2003-12-01 | | Release date: | 2004-02-10 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Structural plasticity of peanut lectin: an X-ray analysis involving variation in pH, ligand binding and crystal structure.
Acta Crystallogr.,Sect.D, 60, 2004
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1CF0
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1V6N
 | | Peanut lectin with 9mer peptide (PVIWSSATG) | | Descriptor: | CALCIUM ION, Galactose-binding lectin, MANGANESE (II) ION | | Authors: | Kundhavai Natchiar, S, Arockia Jeyaprakash, A, Ramya, T.N.C, Thomas, C.J, Suguna, K, Surolia, A, Vijayan, M. | | Deposit date: | 2003-12-02 | | Release date: | 2004-02-10 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (3.5 Å) | | Cite: | Structural plasticity of peanut lectin: an X-ray analysis involving variation in pH, ligand binding and crystal structure.
Acta Crystallogr.,Sect.D, 60, 2004
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2ZNK
 | | Thrombin Inhibition | | Descriptor: | D-leucyl-N-(4-carbamimidoylbenzyl)-L-prolinamide, Hirudin variant-1, SODIUM ION, ... | | Authors: | Baum, B, Heine, A, Klebe, G. | | Deposit date: | 2008-04-26 | | Release date: | 2009-04-14 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Non-additivity of functional group contributions in protein-ligand binding: a comprehensive study by crystallography and isothermal titration calorimetry.
J.Mol.Biol., 397, 2010
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7UG2
 | | Crystal structure of the coiled-coil domain of TRIM75 | | Descriptor: | ACETYL GROUP, ISOPROPYL ALCOHOL, Tripartite motif-containing protein 75 | | Authors: | Lou, X.H, Ma, B.B, Zhuang, Y, Li, X.C. | | Deposit date: | 2022-03-23 | | Release date: | 2023-02-15 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.052 Å) | | Cite: | Structural studies of the coiled-coil domain of TRIM75 reveal a tetramer architecture facilitating its E3 ligase complex.
Comput Struct Biotechnol J, 20, 2022
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5ZWH
 | | Covalent bond formation between histidine of Vitamin D receptor (VDR) and a full agonist having an ene-ynone group via conjugate addition reaction | | Descriptor: | (2S)-2-[(1R,3aS,4E,7aR)-7a-methyl-4-[2-[(3R,5R)-4-methylidene-3,5-bis(oxidanyl)cyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]oct-4,6-diene-3-one, (E,2S)-2-[(1R,3aS,4E,7aR)-7a-methyl-4-[2-[(3R,5R)-4-methylidene-3,5-bis(oxidanyl)cyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]oct-6-en-4-yn-3-one, 13-meric peptide from DRIP205 NR2 BOX peptide, ... | | Authors: | Yoshizawa, M, Itoh, T, Anami, Y, Kato, A, Yoshimoto, N, Yamamoto, K. | | Deposit date: | 2018-05-15 | | Release date: | 2018-07-18 | | Last modified: | 2018-08-08 | | Method: | X-RAY DIFFRACTION (2.38 Å) | | Cite: | Identification of the Histidine Residue in Vitamin D Receptor That Covalently Binds to Electrophilic Ligands
J. Med. Chem., 61, 2018
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1QI0
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