4OVL
 
 | | Interrogating HIV integrase for compounds that bind- a SAMPL challenge | | Descriptor: | 1,2-ETHANEDIOL, 3-[(E)-(2-oxidanylidene-1H-indol-3-ylidene)methyl]benzoic acid, ACETIC ACID, ... | | Authors: | Peat, T.S. | | Deposit date: | 2013-11-21 | | Release date: | 2014-03-05 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Interrogating HIV integrase for compounds that bind--a SAMPL challenge.
J. Comput. Aided Mol. Des., 28, 2014
|
|
2VWW
 | | ephB4 kinase domain inhibitor complex | | Descriptor: | EPHRIN TYPE-B RECEPTOR 4, N'-(5-CHLORO-1,3-BENZODIOXOL-4-YL)-N-(3,4,5- TRIMETHOXYPHENYL)PYRIMIDINE-2,4-DIAMINE | | Authors: | Read, J, Brassington, C.A, Green, I, McCall, E.J, Valentine, A.L, Barratt, D, Leach, A.G, Kettle, J.G. | | Deposit date: | 2008-06-27 | | Release date: | 2008-07-08 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Inhibitors of the Tyrosine Kinase Ephb4. Part 1: Structure-Based Design and Optimization of a Series of 2,4-Bis-Anilinopyrimidines
Bioorg.Med.Chem.Lett., 18, 2008
|
|
4AUU
 | | Crystal structure of apo FimH lectin domain at 1.5 A resolution | | Descriptor: | 1,2-ETHANEDIOL, FIMH, NICKEL (II) ION, ... | | Authors: | Wellens, A, Lahmann, M, Touaibia, M, Vaucher, J, Oscarson, S, Roy, R, Remaut, H, Bouckaert, J. | | Deposit date: | 2012-05-22 | | Release date: | 2012-06-27 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | The Tyrosine Gate as a Potential Entropic Lever in the Receptor-Binding Site of the Bacterial Adhesin Fimh.
Biochemistry, 51, 2012
|
|
2VWU
 | | ephB4 kinase domain inhibitor complex | | Descriptor: | EPHRIN TYPE-B RECEPTOR 4, N-(5-chloro-1,3-benzodioxol-4-yl)-6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine | | Authors: | Read, J, Brassington, C.A, Green, I, McCall, E.J, Valentine, A.L, Barratt, D, Rowsell, S, Packer, M, McAlister, M. | | Deposit date: | 2008-06-27 | | Release date: | 2008-07-08 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Inhibitors of the Tyrosine Kinase Ephb4. Part 1: Structure-Based Design and Optimization of a Series of 2,4-Bis-Anilinopyrimidines
Bioorg.Med.Chem.Lett., 18, 2008
|
|
4YMQ
 | | X-ray co-structure of nuclear receptor ROR-GAMMAT + SRC2 peptide with a benzothiadiazole dioxide inverse agonist | | Descriptor: | 4-{3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)benzyl]-2,2-dioxido-2,1,3-benzothiadiazol-1(3H)-yl}-N-[(2R)-4-hydroxybutan-2-yl]-N-methylbutanamide, GLYCEROL, Nuclear receptor ROR-gamma, ... | | Authors: | li, X. | | Deposit date: | 2015-03-07 | | Release date: | 2015-04-22 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Discovery of 1,3-dihydro-2,1,3-benzothiadiazole 2,2-dioxide analogs as new RORC modulators.
Bioorg.Med.Chem.Lett., 25, 2015
|
|
3UZQ
 | | Crystal structure of the dengue virus serotype 1 envelope protein domain III in complex with the variable domains of Mab 4E11 | | Descriptor: | 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, GLYCEROL, ... | | Authors: | Cockburn, J.J.B, Navarro Sanchez, M.E, Fretes, N, Urvoas, A, Staropoli, I, Kikuti, C.M, Coffey, L.L, Arenzana Seisdedos, F, Bedouelle, H, Rey, F.A. | | Deposit date: | 2011-12-07 | | Release date: | 2012-02-22 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Mechanism of dengue virus broad cross-neutralization by a monoclonal antibody.
Structure, 20, 2012
|
|
2VWV
 | | ephB4 kinase domain inhibitor complex | | Descriptor: | EPHRIN TYPE-B RECEPTOR 4, N'-(3-CHLORO-4-METHOXY-PHENYL)-N-(3,4,5-TRIMETHOXYPHENYL)-1,3,5-TRIAZINE-2,4-DIAMINE | | Authors: | Read, J, Brassington, C.A, Green, I, McCall, E.J, Valentine, A.L, Kettle, J.G, Leach, A.G. | | Deposit date: | 2008-06-27 | | Release date: | 2008-07-08 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Inhibitors of the Tyrosine Kinase Ephb4. Part 1: Structure-Based Design and Optimization of a Series of 2,4-Bis-Anilinopyrimidines
Bioorg.Med.Chem.Lett., 18, 2008
|
|
3UL6
 | | Saccharum officinarum canecystatin-1 in space group P6422 | | Descriptor: | 2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL, Canecystatin-1 | | Authors: | Valadares, N.F, Pereira, H.M, Oliveira-Silva, R, Garratt, R.C. | | Deposit date: | 2011-11-10 | | Release date: | 2012-12-12 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.63 Å) | | Cite: | X-ray crystallography and NMR studies of domain-swapped canecystatin-1.
Febs J., 280, 2013
|
|
1ZB6
 | | Co-Crystal Structure of ORF2 an Aromatic Prenyl Transferase from Streptomyces sp. strain cl190 complexed with GSPP and 1,6-dihydroxynaphtalene | | Descriptor: | 1,6-DIHYDROXY NAPHTHALENE, Aromatic prenyltransferase, GERANYL S-THIOLODIPHOSPHATE, ... | | Authors: | Kuzuyama, T, Noel, J.P, Richard, S.B. | | Deposit date: | 2005-04-07 | | Release date: | 2005-06-21 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structural basis for the promiscuous biosynthetic prenylation of aromatic natural products.
Nature, 435, 2005
|
|
4RWV
 | | Crystal structure of PIP3 bound human nuclear receptor LRH-1 (Liver Receptor Homolog 1, NR5A2) in complex with a co-regulator DAX-1 (NR0B1) peptide at 1.86 A resolution | | Descriptor: | (2S)-3-{[(R)-{[(1S,2S,3R,4S,5S,6S)-2,6-dihydroxy-3,4,5-tris(phosphonooxy)cyclohexyl]oxy}(hydroxy)phosphoryl]oxy}propane -1,2-diyl dihexadecanoate, 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ... | | Authors: | Joint Center for Structural Genomics (JCSG), Partnership for Stem Cell Biology (STEMCELL) | | Deposit date: | 2014-12-05 | | Release date: | 2015-01-21 | | Last modified: | 2025-10-22 | | Method: | X-RAY DIFFRACTION (1.859 Å) | | Cite: | Crystal structure of a Homo sapiens hepatocytic transcription factor hB1F-2 (B1F2) in complex with nuclear receptor subfamily 0 group B member 1 (NR0B1, residues 140-154) from human at 1.86 A resolution
To be published
|
|
4KSE
 | | Crystal structure of a HIV p51 (219-230) deletion mutant | | Descriptor: | 1,2-ETHANEDIOL, HIV p51 subunit | | Authors: | Zheng, X, Mueller, G.A, Derose, E.F, Pedersen, L.C, Gabel, S.A, Cuneo, M.J, Krahn, J.M, London, R.E. | | Deposit date: | 2013-05-17 | | Release date: | 2014-08-13 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.677 Å) | | Cite: | Selective unfolding of one Ribonuclease H domain of HIV reverse transcriptase is linked to homodimer formation.
Nucleic Acids Res., 42, 2014
|
|
5YLF
 | | MCR-1 complex with D-glucose | | Descriptor: | Probable phosphatidylethanolamine transferase Mcr-1, ZINC ION, beta-D-glucopyranose | | Authors: | Wei, P.C, Song, G.J, Shi, M.Y, Zhou, Y.F, Liu, Y, Lei, J, Chen, P, Yin, L. | | Deposit date: | 2017-10-17 | | Release date: | 2017-11-08 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Substrate analog interaction with MCR-1 offers insight into the rising threat of the plasmid-mediated transferable colistin resistance.
FASEB J., 32, 2018
|
|
4MU1
 | | The structure of wt A. thaliana IGPD2 in complex with Mn2+, imidazole, and sulfate at 1.5 A resolution | | Descriptor: | 1,2-ETHANEDIOL, IMIDAZOLE, Imidazoleglycerol-phosphate dehydratase 2, ... | | Authors: | Bisson, C, Britton, K.L, Sedelnikova, S.E, Baker, P.J, Rice, D.W. | | Deposit date: | 2013-09-20 | | Release date: | 2014-09-24 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Crystal Structures Reveal that the Reaction Mechanism of Imidazoleglycerol-Phosphate Dehydratase Is Controlled by Switching Mn(II) Coordination.
Structure, 23, 2015
|
|
9F02
 | | HIV-1 envelope glycoprotein (BG505 gp140 SOSIP.664) trimer in complex with three copies of ELC07 broadly neutralizing antibody. | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ELC07 heavy chain, ... | | Authors: | Hope, J, Alguel, Y, Nans, A, Cherepanov, P. | | Deposit date: | 2024-04-15 | | Release date: | 2025-04-23 | | Last modified: | 2025-07-09 | | Method: | ELECTRON MICROSCOPY (3.02 Å) | | Cite: | TITLE: Preservation of memory B cell homeostasis in an individual producing broadly neutralizing antibodies against HIV-1
To Be Published
|
|
7YU6
 | | Human Lysophosphatidic Acid Receptor 1-Gi complex bound to ONO-0740556, state2 | | Descriptor: | Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, Guanine nucleotide-binding protein G(i) subunit alpha-1, ... | | Authors: | Akasaka, H, Shihoya, W, Nureki, O. | | Deposit date: | 2022-08-16 | | Release date: | 2022-10-05 | | Last modified: | 2024-11-06 | | Method: | ELECTRON MICROSCOPY (3.9 Å) | | Cite: | Structure of the active G i -coupled human lysophosphatidic acid receptor 1 complexed with a potent agonist.
Nat Commun, 13, 2022
|
|
7YU5
 | | Human Lysophosphatidic Acid Receptor 1-Gi complex bound to ONO-0740556, state1 | | Descriptor: | Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, Guanine nucleotide-binding protein G(i) subunit alpha-1, ... | | Authors: | Akasaka, H, Shihoya, W, Nureki, O. | | Deposit date: | 2022-08-16 | | Release date: | 2022-10-05 | | Last modified: | 2024-11-20 | | Method: | ELECTRON MICROSCOPY (3.7 Å) | | Cite: | Structure of the active G i -coupled human lysophosphatidic acid receptor 1 complexed with a potent agonist.
Nat Commun, 13, 2022
|
|
7YU3
 | | Human Lysophosphatidic Acid Receptor 1-Gi complex bound to ONO-0740556 | | Descriptor: | Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, Guanine nucleotide-binding protein G(i) subunit alpha-1, ... | | Authors: | Akasaka, H, Shihoya, W, Nureki, O. | | Deposit date: | 2022-08-16 | | Release date: | 2022-10-05 | | Last modified: | 2024-11-13 | | Method: | ELECTRON MICROSCOPY (3.5 Å) | | Cite: | Structure of the active G i -coupled human lysophosphatidic acid receptor 1 complexed with a potent agonist.
Nat Commun, 13, 2022
|
|
7YU8
 | | Human Lysophosphatidic Acid Receptor 1-Gi complex bound to ONO-0740556, state4 | | Descriptor: | Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, Guanine nucleotide-binding protein G(i) subunit alpha-1, ... | | Authors: | Akasaka, H, Shihoya, W, Nureki, O. | | Deposit date: | 2022-08-16 | | Release date: | 2022-10-05 | | Last modified: | 2024-11-20 | | Method: | ELECTRON MICROSCOPY (5.6 Å) | | Cite: | Structure of the active G i -coupled human lysophosphatidic acid receptor 1 complexed with a potent agonist.
Nat Commun, 13, 2022
|
|
2HBF
 | | HIGH RESOLUTION X-RAY STRUCTURES OF MYOGLOBIN-AND HEMOGLOBIN-ALKYL ISOCYANIDE COMPLEXES | | Descriptor: | HEMOGLOBIN A (N-PROPYL ISOCYANIDE) (ALPHA CHAIN), HEMOGLOBIN A (N-PROPYL ISOCYANIDE) (BETA CHAIN), N-PROPYL ISOCYANIDE, ... | | Authors: | Johnson, K.A, Olson, J.S, Phillips Jr, G.N. | | Deposit date: | 1994-08-31 | | Release date: | 1995-02-07 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | High Resolution X-Ray Structures of Myoglobin-and Hemoglobin-Alkyl Isocyanide Complexes
Thesis, 1, 1993
|
|
7YU7
 | | Human Lysophosphatidic Acid Receptor 1-Gi complex bound to ONO-0740556, state3 | | Descriptor: | Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, Guanine nucleotide-binding protein G(i) subunit alpha-1, ... | | Authors: | Akasaka, H, Shihoya, W, Nureki, O. | | Deposit date: | 2022-08-16 | | Release date: | 2022-10-05 | | Last modified: | 2024-10-16 | | Method: | ELECTRON MICROSCOPY (4.5 Å) | | Cite: | Structure of the active G i -coupled human lysophosphatidic acid receptor 1 complexed with a potent agonist.
Nat Commun, 13, 2022
|
|
2VLB
 | | Structure of unliganded arylmalonate decarboxylase | | Descriptor: | 1,2-ETHANEDIOL, ARYLMALONATE DECARBOXYLASE, BETA-MERCAPTOETHANOL, ... | | Authors: | Kuettner, E.B, Keim, A, Kircher, M, Rosmus, S, Strater, N. | | Deposit date: | 2008-01-11 | | Release date: | 2008-03-18 | | Last modified: | 2025-04-09 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | Active Site Mobility Revealed by the Crystal Structure of Arylmalonate Decarboxylase from Bordetella Bronchiseptica
J.Mol.Biol., 377, 2008
|
|
1VKJ
 | | Crystal structure of heparan sulfate 3-O-sulfotransferase isoform 1 in the presence of PAP | | Descriptor: | ADENOSINE-3'-5'-DIPHOSPHATE, SULFATE ION, heparan sulfate (glucosamine) 3-O-sulfotransferase 1 | | Authors: | Thorp, S, Lee, K.A, Negishi, M, Linhardt, R.J, Liu, J, Pedersen, L.C. | | Deposit date: | 2004-05-25 | | Release date: | 2004-06-01 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Crystal structure and mutational analysis of heparan sulfate 3-O-sulfotransferase isoform 1
J.Biol.Chem., 279, 2004
|
|
6B6U
 | | Pyruvate Kinase M2 mutant - S437Y | | Descriptor: | 1,2-ETHANEDIOL, 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, ... | | Authors: | Srivastava, D, Dey, M. | | Deposit date: | 2017-10-03 | | Release date: | 2017-12-20 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Structural Investigation of a Dimeric Variant of Pyruvate Kinase Muscle Isoform 2.
Biochemistry, 56, 2017
|
|
3DN0
 | | Pentafluorobenzene binding in the hydrophobic cavity of T4 lysozyme L99A mutant | | Descriptor: | 1,2,3,4,5-pentafluorobenzene, 2-HYDROXYETHYL DISULFIDE, CHLORIDE ION, ... | | Authors: | Liu, L, Matthews, B.W. | | Deposit date: | 2008-07-01 | | Release date: | 2008-11-11 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Halogenated benzenes bound within a non-polar cavity in T4 lysozyme provide examples of I...S and I...Se halogen-bonding.
J.Mol.Biol., 385, 2009
|
|
5FDI
 | | Crystal structure of Human Carbonic Anhydrase II with the anticonvulsant sulfamide JNJ-26990990 and its S,S-dioxide analog. | | Descriptor: | 1,1-bis(oxidanylidene)-3-[(sulfamoylamino)methyl]-1-benzothiophene, 4-(HYDROXYMERCURY)BENZOIC ACID, Carbonic anhydrase 2, ... | | Authors: | Di Fiore, A, De Simone, G, Alterio, V, Riccio, V, Winum, J.-Y, Carta, F, Supuran, C.T. | | Deposit date: | 2015-12-16 | | Release date: | 2016-05-18 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | The anticonvulsant sulfamide JNJ-26990990 and its S,S-dioxide analog strongly inhibit carbonic anhydrases: solution and X-ray crystallographic studies.
Org.Biomol.Chem., 14, 2016
|
|
