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6MPF
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BU of 6mpf by Molmil
Structure of the Thermus thermophilus 30S ribosomal subunit complexed with a 2-thiocytidine (s2C32) and inosine (I34) modified anticodon stem loop (ASL) of Escherichia coli transfer RNA Arginine 1 (TRNAARG1) bound to an mRNA with an CGC-codon in the A-site and paromomycin
Descriptor: 16S rRNA, 30S ribosomal protein S10, 30S ribosomal protein S11, ...
Authors:Cantara, W.A, DeMirci, H, Agris, P.F.
Deposit date:2018-10-05
Release date:2019-04-24
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (3.33 Å)
Cite:A Structural Basis for Restricted Codon Recognition Mediated by 2-thiocytidine in tRNA Containing a Wobble Position Inosine.
J.Mol.Biol., 432, 2020
3Q9U
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BU of 3q9u by Molmil
In silico and in vitro co-evolution of a high affinity complementary protein-protein interface
Descriptor: COENZYME A, CoA binding protein, consensus ankyrin repeat
Authors:Karanicolas, J, Corn, J.E, Chen, I, Joachimiak, L.A, Dym, O, Chung, S, Albeck, S, Unger, T, Hu, W, Liu, G, Delbecq, S, Montelione, G.T, Spiegel, C, Liu, D, Baker, D, Israel Structural Proteomics Center (ISPC)
Deposit date:2011-01-10
Release date:2011-04-20
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:A de novo protein binding pair by computational design and directed evolution.
Mol.Cell, 42, 2011
3PM4
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BU of 3pm4 by Molmil
Endothiapepsin in complex with a fragment
Descriptor: 2-(imidazo[1,2-a]pyridin-2-yl)-N-phenylacetamide, Endothiapepsin, GLYCEROL
Authors:Koester, H, Heine, A, Klebe, G.
Deposit date:2010-11-16
Release date:2011-11-02
Last modified:2024-10-09
Method:X-RAY DIFFRACTION (1.68 Å)
Cite:A small nonrule of 3 compatible fragment library provides high hit rate of endothiapepsin crystal structures with various fragment chemotypes.
J.Med.Chem., 54, 2011
3Q9N
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BU of 3q9n by Molmil
In silico and in vitro co-evolution of a high affinity complementary protein-protein interface
Descriptor: CARBAMOYL SARCOSINE, COENZYME A, CoA binding protein, ...
Authors:Karanicolas, J, Corn, J.E, Chen, I, Joachimiak, L.A, Dym, O, Chung, S, Albeck, S, Unger, T, Hu, W, Liu, G, Delbecq, S, Montelione, G.T, Spiegel, C, Liu, D, Baker, D, Israel Structural Proteomics Center (ISPC)
Deposit date:2011-01-09
Release date:2011-04-27
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:A de novo protein binding pair by computational design and directed evolution.
Mol.Cell, 42, 2011
6DTI
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BU of 6dti by Molmil
Structure of the Thermus thermophilus 30S ribosomal subunit complexed with an unmodifed anticodon stem loop (ASL) of Escherichia coli transfer RNA Arginine 2 (TRNAARG2) bound to an mRNA with an CGU-codon in the A-site and paromomycin
Descriptor: 16s rRNA, 30S ribosomal protein S10, 30S ribosomal protein S11, ...
Authors:Cantara, W.A, DeMirci, H, Agris, P.F.
Deposit date:2018-06-16
Release date:2019-04-24
Last modified:2024-10-09
Method:X-RAY DIFFRACTION (3.54 Å)
Cite:A Structural Basis for Restricted Codon Recognition Mediated by 2-thiocytidine in tRNA Containing a Wobble Position Inosine.
J.Mol.Biol., 432, 2020
5K03
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BU of 5k03 by Molmil
Crystal Structure of COMT in complex with 2,6-dimethyl-3-(1H-pyrazol-3-yl)imidazo[1,2-a]pyridine
Descriptor: 2,6-dimethyl-3-(1H-pyrazol-5-yl)imidazo[1,2-a]pyridine, Catechol O-methyltransferase, POTASSIUM ION
Authors:Ehler, A, Rodriguez-Sarmiento, R.M, Rudolph, M.G.
Deposit date:2016-05-17
Release date:2016-09-07
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (1.81 Å)
Cite:Design of Potent and Druglike Nonphenolic Inhibitors for Catechol O-Methyltransferase Derived from a Fragment Screening Approach Targeting the S-Adenosyl-l-methionine Pocket.
J. Med. Chem., 59, 2016
8RU8
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BU of 8ru8 by Molmil
A crystal form of a human CDK2-CDK7 chimera
Descriptor: (3R,4R)-4-[[[7-[(phenylmethyl)amino]-3-propan-2-yl-pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol, Cyclin-dependent kinase 2
Authors:Mukherjee, M, Cleasby, A.
Deposit date:2024-01-30
Release date:2024-06-26
Last modified:2024-08-21
Method:X-RAY DIFFRACTION (1.51 Å)
Cite:Protein engineering enables a soakable crystal form of human CDK7 primed for high-throughput crystallography and structure-based drug design.
Structure, 32, 2024
1U8C
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BU of 1u8c by Molmil
A novel adaptation of the integrin PSI domain revealed from its crystal structure
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, Goodman, S.L, Arnaout, M.A.
Deposit date:2004-08-05
Release date:2004-12-28
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (3.1 Å)
Cite:A novel adaptation of the integrin PSI domain revealed from its crystal structure.
J.Biol.Chem., 279, 2004
4WAF
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BU of 4waf by Molmil
Crystal Structure of a novel tetrahydropyrazolo[1,5-a]pyrazine in an engineered PI3K alpha
Descriptor: N,N-dimethyl-4-[(6R)-6-methyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl]benzenesulfonamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
Authors:Knapp, M.S, Elling, R.A.
Deposit date:2014-08-29
Release date:2014-12-31
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.39 Å)
Cite:Structure-Based Drug Design of Novel Potent and Selective Tetrahydropyrazolo[1,5-a]pyrazines as ATR Inhibitors.
Acs Med.Chem.Lett., 6, 2015
8R9S
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BU of 8r9s by Molmil
A soakable crystal form of human CDK7 in complex with AMP-PNP
Descriptor: 3,6,9,12,15,18,21,24,27,30,33,36,39-TRIDECAOXAHENTETRACONTANE-1,41-DIOL, Cyclin-dependent kinase 7, DI(HYDROXYETHYL)ETHER, ...
Authors:Mukherjee, M, Cleasby, A.
Deposit date:2023-11-30
Release date:2024-05-29
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (2.78 Å)
Cite:Protein engineering enables a soakable crystal form of human CDK7 primed for high-throughput crystallography and structure-based drug design.
Structure, 32, 2024
8R9A
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BU of 8r9a by Molmil
A soakable crystal form of human CDK7 in complex with AMP-PNP
Descriptor: (3R,4R)-4-[[[7-[(phenylmethyl)amino]-3-propan-2-yl-pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol, Cyclin-dependent kinase 7, DI(HYDROXYETHYL)ETHER
Authors:Mukherjee, M, Cleasby, A.
Deposit date:2023-11-30
Release date:2024-05-29
Last modified:2024-08-21
Method:X-RAY DIFFRACTION (1.71 Å)
Cite:Protein engineering enables a soakable crystal form of human CDK7 primed for high-throughput crystallography and structure-based drug design.
Structure, 32, 2024
9DOJ
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BU of 9doj by Molmil
Influenza A virus polymerase PA subunit endonuclease domain bound to inhibitor Compound 19a
Descriptor: (2aS,4aR,10bS,11S,12R)-4a-(2,2-difluoroethyl)-16-hydroxy-2-methyl-2,2a,3,4,4a,5,6,10b-octahydrobenzo[h]pyrido[1',2':1,6][1,2,4]triazino[2,3-a]quinoline-1,15-dione, MALONATE ION, MANGANESE (II) ION, ...
Authors:Hollenstein, K, Price, I.R, Eddins, M.J, Su, H.P.
Deposit date:2024-09-19
Release date:2025-01-29
Method:X-RAY DIFFRACTION (1.48 Å)
Cite:Highly Diastereoselective Access to Densely Functionalized Piperidine Cores of Influenza Endonuclease Inhibitors via a Metal-Free S N 1 Approach.
J.Org.Chem., 90, 2025
7ALL
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BU of 7all by Molmil
A single sulfatase is required for metabolism of colonic mucin O-glycans and intestinal colonization by a symbiotic human gut bacterium (BT4683-S1_4)
Descriptor: Arylsulfatase, CALCIUM ION, IODIDE ION, ...
Authors:Sofia de Jesus Vaz Luis, A, Martens, E.C, Basle, A, Cartmell, A.
Deposit date:2020-10-06
Release date:2021-10-13
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.63 Å)
Cite:A single sulfatase is required to access colonic mucin by a gut bacterium.
Nature, 598, 2021
5FRD
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BU of 5frd by Molmil
Structure of a thermophilic esterase
Descriptor: CARBOXYLESTERASE (EST-2), CHLORIDE ION, CITRATE ANION, ...
Authors:Sayer, C, Finnigan, W, Isupov, M.N, Levisson, M, Kengen, S.W.M, van der Oost, J, Harmer, N, Littlechild, J.A.
Deposit date:2015-12-17
Release date:2016-05-25
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:Structural and Biochemical Characterisation of Archaeoglobus Fulgidus Esterase Reveals a Bound Coa Molecule in the Vicinity of the Active Site.
Sci.Rep., 6, 2016
6BKP
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BU of 6bkp by Molmil
Crystal structure of the A/Michigan/15/2014 (H3N2) influenza virus hemagglutinin apo form
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Hemagglutinin, ...
Authors:Wu, N.C, Wilson, I.A.
Deposit date:2017-11-09
Release date:2018-02-28
Last modified:2024-11-20
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:A complex epistatic network limits the mutational reversibility in the influenza hemagglutinin receptor-binding site.
Nat Commun, 9, 2018
6BKT
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BU of 6bkt by Molmil
Crystal structure of the A/Michigan/15/2014 (H3N2) influenza virus hemagglutinin in complex with 6'-SLN
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, DI(HYDROXYETHYL)ETHER, ...
Authors:Wu, N.C, Wilson, I.A.
Deposit date:2017-11-09
Release date:2018-02-28
Last modified:2024-10-30
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:A complex epistatic network limits the mutational reversibility in the influenza hemagglutinin receptor-binding site.
Nat Commun, 9, 2018
3ERA
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BU of 3era by Molmil
RECOMBINANT ERABUTOXIN A (S8T MUTANT)
Descriptor: ERABUTOXIN A, THIOCYANATE ION
Authors:Gaucher, J.F, Menez, R, Arnoux, B, Menez, A, Ducruix, A.
Deposit date:1997-06-25
Release date:1997-12-31
Last modified:2024-11-20
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:High resolution x-ray analysis of two mutants of a curaremimetic snake toxin
Eur.J.Biochem., 267, 2000
6CF7
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BU of 6cf7 by Molmil
Crystal structure of the A/Solomon Islands/3/2006(H1N1) influenza virus hemagglutinin in complex with small molecule JNJ4796
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Hemagglutinin, ...
Authors:Kadam, R.U, Wilson, I.A.
Deposit date:2018-02-13
Release date:2019-02-13
Last modified:2024-11-06
Method:X-RAY DIFFRACTION (2.719 Å)
Cite:A small-molecule fusion inhibitor of influenza virus is orally active in mice.
Science, 363, 2019
6LU1
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BU of 6lu1 by Molmil
Cyanobacterial PSI Monomer from T. elongatus by Single Particle CRYO-EM at 3.2 A Resolution
Descriptor: 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, 1,2-DISTEAROYL-MONOGALACTOSYL-DIGLYCERIDE, BETA-CAROTENE, ...
Authors:Kurisu, G, Coruh, O, Tanaka, H, Gerle, C, Kawamoto, A, Kato, T, Namba, K, Nowaczyk, M.M, Rogner, M, Misumi, Y, Frank, A, Eithar, E.M.
Deposit date:2020-01-24
Release date:2021-03-17
Last modified:2024-03-27
Method:ELECTRON MICROSCOPY (3.2 Å)
Cite:Cryo-EM structure of a functional monomeric Photosystem I from Thermosynechococcus elongatus reveals red chlorophyll cluster.
Commun Biol, 4, 2021
6BKN
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BU of 6bkn by Molmil
Crystal structure of the A/Wyoming/3/2003 (H3N2) influenza virus hemagglutinin apo form
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Hemagglutinin, ...
Authors:Wu, N.C, Wilson, I.A.
Deposit date:2017-11-09
Release date:2018-02-28
Last modified:2024-11-20
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:A complex epistatic network limits the mutational reversibility in the influenza hemagglutinin receptor-binding site.
Nat Commun, 9, 2018
6BR5
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BU of 6br5 by Molmil
N2 neuraminidase in complex with a novel antiviral compound
Descriptor: (1R)-4-acetamido-1,5-anhydro-3-carbamimidamido-2,3,4-trideoxy-1-sulfo-D-glycero-D-galacto-octitol, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Li, L.H, Ve, T, Pascolutti, M, Hadhazi, A, Bailly, B, Thomson, R.J, Gao, G.F, von Itzstein, M.
Deposit date:2017-11-30
Release date:2018-03-07
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (2.0379076 Å)
Cite:A Sulfonozanamivir Analogue Has Potent Anti-influenza Virus Activity.
ChemMedChem, 13, 2018
6BR6
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BU of 6br6 by Molmil
N2 neuraminidase in complex with a novel antiviral compound
Descriptor: (1R)-4-acetamido-3-amino-1,5-anhydro-2,3,4-trideoxy-1-sulfo-D-glycero-D-galacto-octitol, 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ...
Authors:Li, L.H, Ve, T, Pascolutti, M, Hadhazi, A, Bailly, B, Thomson, R.J, Gao, G.F, von Itzstein, M.
Deposit date:2017-11-30
Release date:2018-03-07
Last modified:2024-10-09
Method:X-RAY DIFFRACTION (2.03983879 Å)
Cite:A Sulfonozanamivir Analogue Has Potent Anti-influenza Virus Activity.
ChemMedChem, 13, 2018
6BKR
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BU of 6bkr by Molmil
Crystal structure of the A/Wyoming/3/2003 (H3N2) influenza virus hemagglutinin in complex with 6'-SLN
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Hemagglutinin HA1 chain, ...
Authors:Wu, N.C, Wilson, I.A.
Deposit date:2017-11-09
Release date:2018-02-28
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (1.76 Å)
Cite:A complex epistatic network limits the mutational reversibility in the influenza hemagglutinin receptor-binding site.
Nat Commun, 9, 2018
5MI0
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BU of 5mi0 by Molmil
A thermally stabilised version of Plasmodium falciparum RH5
Descriptor: MONOCLONAL ANTIBODY 9AD4, Reticulocyte binding-like protein 5,Reticulocyte binding protein 5
Authors:Campeotto, I, Goldenzweig, A, Davey, J, Barfod, L, Marshall, J.M, Silk, S.E, Wright, K.E, Draper, S.J, Higgins, M.K, Fleishman, S.J.
Deposit date:2016-11-27
Release date:2016-12-28
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:One-step design of a stable variant of the malaria invasion protein RH5 for use as a vaccine immunogen.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
5W4H
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BU of 5w4h by Molmil
X-ray crystallographic structure of a beta-hairpin peptide mimic derived from Abeta 16-36. Synchrotron data set. (ORN)KLV(MEA)FAE(ORN)AIIGLMV.
Descriptor: A-beta 17_36 peptide: ORN-LYS-LEU-VAL-MEA-PHE-ALA-GLU-ORN-ALA-ILE-ILE-GLY-LEU-MET-VAL
Authors:Kreutzer, A.G, Spencer, R.K, Nowick, J.S.
Deposit date:2017-06-11
Release date:2017-11-22
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.718 Å)
Cite:A Hexamer of a Peptide Derived from A beta 16-36.
Biochemistry, 56, 2017

238582

數據於2025-07-09公開中

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