5Q0E
 
 | | FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(4S,8S)-8-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-4-methyl-2-oxo-1,3,4,5,6,7,8,10-octahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate | | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | | Authors: | Sheriff, S. | | Deposit date: | 2017-05-01 | | Release date: | 2017-07-12 | | Last modified: | 2018-02-21 | | Method: | X-RAY DIFFRACTION (2.12 Å) | | Cite: | Macrocyclic inhibitors of Factor XIa: Discovery of alkyl-substituted macrocyclic amide linkers with improved potency.
Bioorg. Med. Chem. Lett., 27, 2017
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4XML
 | | Crystal structure of Fab of HIV-1 gp120 V3-specific human monoclonal antibody 2424 | | Descriptor: | Heavy chain of HIV-1 gp120 V3-specific human monoclonal antibody 2424, Light chain of HIV-1 gp120 V3-specific human monoclonal antibody 2424 | | Authors: | Pan, R, Kong, X.-P. | | Deposit date: | 2015-01-14 | | Release date: | 2015-07-08 | | Last modified: | 2019-12-11 | | Method: | X-RAY DIFFRACTION (2.68 Å) | | Cite: | Functional and Structural Characterization of Human V3-Specific Monoclonal Antibody 2424 with Neutralizing Activity against HIV-1 JRFL.
J.Virol., 89, 2015
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4XAO
 | | Crystal structure of the hPXR-LBD obtained in presence of the pesticide trans-nonachlor | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, ISOPROPYL ALCOHOL, Nuclear receptor subfamily 1 group I member 2 | | Authors: | Delfosse, V, Huet, T, Bourguet, W. | | Deposit date: | 2014-12-15 | | Release date: | 2015-09-09 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.58 Å) | | Cite: | Synergistic activation of human pregnane X receptor by binary cocktails of pharmaceutical and environmental compounds.
Nat Commun, 6, 2015
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2F98
 | | Crystal structure of the polyketide cyclase AknH with bound substrate and product analogue: implications for catalytic mechanism and product stereoselectivity. | | Descriptor: | Aklanonic Acid methyl Ester Cyclase, AknH, METHYL 5,7-DIHYDROXY-2-METHYL-4,6,11-TRIOXO-3,4,6,11-TETRAHYDROTETRACENE-1-CARBOXYLATE, ... | | Authors: | Kallio, P, Sultana, A, Neimi, J, Mantsala, P, Schneider, G. | | Deposit date: | 2005-12-05 | | Release date: | 2006-02-14 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Crystal structure of the polyketide cyclase AknH with bound substrate and product analogue: implications for catalytic mechanism and product stereoselectivity.
J.Mol.Biol., 357, 2006
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4YG1
 | | HipB-O1-O2 complex/P21212 crystal form | | Descriptor: | Antitoxin HipB, DNA (48-MER) | | Authors: | Schumacher, M.A. | | Deposit date: | 2015-02-25 | | Release date: | 2015-07-29 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (3.25 Å) | | Cite: | HipBA-promoter structures reveal the basis of heritable multidrug tolerance.
Nature, 524, 2015
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5Q0G
 | | FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(3R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-3-ethyl-2-oxo-1,2,3,4,5,6,7,9-octahydro-11,8-(azeno)-1,9-benzodiazacyclotridecin-14-yl]carbamate | | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | | Authors: | Sheriff, S. | | Deposit date: | 2017-05-01 | | Release date: | 2017-07-12 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Macrocyclic inhibitors of Factor XIa: Discovery of alkyl-substituted macrocyclic amide linkers with improved potency.
Bioorg. Med. Chem. Lett., 27, 2017
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5Q0H
 | | FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(4R,5E,8S)-11-chloro-8-[(2,6-difluoro-4-methylbenzene-1-carbonyl)amino]-4-methyl-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate | | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | | Authors: | Sheriff, S. | | Deposit date: | 2017-05-01 | | Release date: | 2017-07-12 | | Last modified: | 2018-02-21 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Macrocyclic inhibitors of Factor XIa: Discovery of alkyl-substituted macrocyclic amide linkers with improved potency.
Bioorg. Med. Chem. Lett., 27, 2017
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2F99
 | | Crystal structure of the polyketide cyclase AknH with bound substrate and product analogue: implications for catalytic mechanism and product stereoselectivity. | | Descriptor: | Aklanonic Acid methyl Ester Cyclase, AknH, SULFATE ION, ... | | Authors: | Kallio, P, Sultana, A, Neimi, J, Mantsala, P, Schneider, G. | | Deposit date: | 2005-12-05 | | Release date: | 2006-02-14 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystal structure of the polyketide cyclase AknH with bound substrate and product analogue: implications for catalytic mechanism and product stereoselectivity.
J.Mol.Biol., 357, 2006
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5Q0D
 | | FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-2-oxo-1,2,3,4,5,6,7,9-octahydro-11,8-(azeno)-1,9-benzodiazacyclotridecin-14-yl]carbamate | | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | | Authors: | Sheriff, S. | | Deposit date: | 2017-05-01 | | Release date: | 2017-07-12 | | Last modified: | 2018-02-21 | | Method: | X-RAY DIFFRACTION (2.12 Å) | | Cite: | Macrocyclic inhibitors of Factor XIa: Discovery of alkyl-substituted macrocyclic amide linkers with improved potency.
Bioorg. Med. Chem. Lett., 27, 2017
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5Q0F
 | | FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(4R,5E,8S)-8-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-4-methyl-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate | | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, MET-ASP-ASP-ASP-ASP-LYS-MET-ASP-ASN-GLU-CYS-THR-THR-LYS-ILE-LYS-PRO-ARG, ... | | Authors: | Sheriff, S. | | Deposit date: | 2017-05-01 | | Release date: | 2017-07-12 | | Last modified: | 2018-02-21 | | Method: | X-RAY DIFFRACTION (2.12 Å) | | Cite: | Macrocyclic inhibitors of Factor XIa: Discovery of alkyl-substituted macrocyclic amide linkers with improved potency.
Bioorg. Med. Chem. Lett., 27, 2017
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2K72
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4NQI
 | | Structure of the N-terminal I-BAR domain (1-259) of D.Discoideum IBARa | | Descriptor: | ACETATE ION, DI(HYDROXYETHYL)ETHER, SH3 domain-containing protein | | Authors: | Witte, G, Faix, J, Runge-Wollmann, P. | | Deposit date: | 2013-11-25 | | Release date: | 2014-02-05 | | Last modified: | 2014-04-02 | | Method: | X-RAY DIFFRACTION (2.21 Å) | | Cite: | The inverse BAR domain protein IBARa drives membrane remodeling to control osmoregulation, phagocytosis and cytokinesis.
J.Cell.Sci., 127, 2014
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6CDL
 | | HIV-1 wild type protease with GRL-03214A, 6-5-5-ring fused umbrella-like tetrahydropyranofuran as the P2-ligand, a cyclopropylaminobenzothiazole as the P2'-ligand and 3,5-difluorophenylmethyl as the P1-ligand | | Descriptor: | (2aR,4S,4aR,7aR,7bR)-octahydro-2H-1,7-dioxacyclopenta[cd]inden-4-yl [(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate, ACETATE ION, CHLORIDE ION, ... | | Authors: | Wang, Y.-F, Agniswamy, J, Weber, I.T. | | Deposit date: | 2018-02-08 | | Release date: | 2018-05-30 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Design and Synthesis of Highly Potent HIV-1 Protease Inhibitors Containing Tricyclic Fused Ring Systems as Novel P2 Ligands: Structure-Activity Studies, Biological and X-ray Structural Analysis.
J. Med. Chem., 61, 2018
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2LOC
 | | Conotoxin analogue [D-Ala2]BuIIIB | | Descriptor: | Mu-conotoxin BuIIIB | | Authors: | Kuang, Z. | | Deposit date: | 2012-01-21 | | Release date: | 2013-01-23 | | Last modified: | 2023-06-14 | | Method: | SOLUTION NMR | | Cite: | Mammalian neuronal sodium channel blocker mu-conotoxin BuIIIB has a structured N-terminus that influences potency.
Acs Chem.Biol., 8, 2013
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2LO9
 | | NMR solution structure of Mu-contoxin BuIIIB | | Descriptor: | Mu-conotoxin BuIIIB | | Authors: | Kuang, Z. | | Deposit date: | 2012-01-20 | | Release date: | 2013-01-23 | | Last modified: | 2023-06-14 | | Method: | SOLUTION NMR | | Cite: | Mammalian neuronal sodium channel blocker mu-conotoxin BuIIIB has a structured N-terminus that influences potency.
Acs Chem.Biol., 8, 2013
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2M6F
 | | NMR solution structure of trans (major) form of In936 in Methanol | | Descriptor: | Contryphan-In | | Authors: | Sonti, R. | | Deposit date: | 2013-03-29 | | Release date: | 2013-10-30 | | Last modified: | 2022-08-24 | | Method: | SOLUTION NMR | | Cite: | Conformational diversity in contryphans from Conus venom: cis-trans isomerisation and aromatic/proline interactions in the 23-membered ring of a 7-residue peptide disulfide loop.
Chemistry, 19, 2013
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2XFV
 | | Structure of the amino-terminal domain from the cell-cycle regulator Swi6 | | Descriptor: | ACETATE ION, CACODYLATE ION, CALCIUM ION, ... | | Authors: | Smerdon, S.J, Goldstone, D.C, Taylor, I.A. | | Deposit date: | 2010-05-27 | | Release date: | 2010-06-23 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structure of the Amino-Terminal Domain from the Cell-Cycle Regulator Swi6S
Proteins, 78, 2010
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5LVK
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2M6H
 | | Solution structure of trans(C2-P3) trans (D5-P6) of LO959 in methanol | | Descriptor: | Contryphan-Lo | | Authors: | Sonti, R. | | Deposit date: | 2013-03-29 | | Release date: | 2013-10-30 | | Last modified: | 2023-11-15 | | Method: | SOLUTION NMR | | Cite: | Conformational diversity in contryphans from Conus venom: cis-trans isomerisation and aromatic/proline interactions in the 23-membered ring of a 7-residue peptide disulfide loop.
Chemistry, 19, 2013
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2M6G
 | | Solution structure of cis(C2-P3) trans (D5-P6) form of lO959 in water | | Descriptor: | Contryphan-Lo | | Authors: | Sonti, R. | | Deposit date: | 2013-03-29 | | Release date: | 2013-10-30 | | Last modified: | 2023-11-15 | | Method: | SOLUTION NMR | | Cite: | Conformational diversity in contryphans from Conus venom: cis-trans isomerisation and aromatic/proline interactions in the 23-membered ring of a 7-residue peptide disulfide loop.
Chemistry, 19, 2013
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2M62
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2LXG
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6C3G
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7L6W
 | | SFX structure of the MyD88 TIR domain higher-order assembly | | Descriptor: | Myeloid differentiation primary response protein MyD88 | | Authors: | Clabbers, M.T.B, Holmes, S, Muusse, T.W, Vajjhala, P, Thygesen, S.J, Malde, A.K, Hunter, D.J.B, Croll, T.I, Flueckiger, L, Nanson, J.D, Rahaman, M.H, Aquila, A, Hunter, M.S, Liang, M, Yoon, C.H, Zhao, J, Zatsepin, N.A, Abbey, B, Sierecki, E, Gambin, Y, Stacey, K.J, Darmanin, C, Kobe, B, Xu, H, Ve, T. | | Deposit date: | 2020-12-24 | | Release date: | 2021-03-10 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | MyD88 TIR domain higher-order assembly interactions revealed by microcrystal electron diffraction and serial femtosecond crystallography.
Nat Commun, 12, 2021
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6C3F
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