5XDS
 
 | | Crystal structure of Mycobacterium tuberculosis HisB bound with an inhibitor | | Descriptor: | (2S)-2-azanyl-3-(4H-1,2,4-triazol-3-yl)propanoic acid, CHLORIDE ION, Imidazoleglycerol-phosphate dehydratase, ... | | Authors: | Kumar, D, Jha, B, Ahangar, M.S, Kumar, B.B. | | Deposit date: | 2017-03-29 | | Release date: | 2018-04-04 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Characterization of a triazole scaffold compound as an inhibitor of Mycobacterium tuberculosis imidazoleglycerol-phosphate dehydratase.
Proteins, 2021
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5ECU
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3F4W
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6JVL
 | | Crystal structure of human MTH1 in complex with compound MI1014 | | Descriptor: | 7,8-dihydro-8-oxoguanine triphosphatase, N4-cyclopropyl-5-ethyl-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine | | Authors: | Peng, C, Li, Y.H, Cheng, Y.S. | | Deposit date: | 2019-04-17 | | Release date: | 2020-10-28 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Inhibitor development of MTH1 via high-throughput screening with fragment based library and MTH1 substrate binding cavity.
Bioorg.Chem., 110, 2021
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8UER
 | | In-situ complex I with Q10 (State-gamma) | | Descriptor: | 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1,2-Distearoyl-sn-glycerophosphoethanolamine, CARDIOLIPIN, ... | | Authors: | Zheng, W, Zhu, J, Zhang, K. | | Deposit date: | 2023-10-02 | | Release date: | 2024-06-19 | | Last modified: | 2024-07-17 | | Method: | ELECTRON MICROSCOPY (3.5 Å) | | Cite: | High-resolution in situ structures of mammalian respiratory supercomplexes.
Nature, 631, 2024
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4G6I
 | | Crystallographic structure of trimeric riboflavin synthase from Brucella abortus in complex with roseoflavin | | Descriptor: | 1-deoxy-1-[8-(dimethylamino)-7-methyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl]-D-ribitol, Riboflavin synthase subunit alpha | | Authors: | Serer, M.I, Bonomi, H.R, Guimaraes, B.G, Rossi, R.C, Goldbaum, F.A, Klinke, S. | | Deposit date: | 2012-07-19 | | Release date: | 2014-03-12 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Crystallographic and kinetic study of riboflavin synthase from Brucella abortus, a chemotherapeutic target with an enhanced intrinsic flexibility.
Acta Crystallogr.,Sect.D, 70, 2014
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7E6P
 | | Fab-amyloid beta fragment complex | | Descriptor: | 1,2-ETHANEDIOL, Amyloid beta fragment with an intramolecular disulfide bond at positions 17 and 28, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Kita, A, Irie, K, Irie, Y, Miki, K. | | Deposit date: | 2021-02-23 | | Release date: | 2022-01-05 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Characterization of a Conformation-Restricted Amyloid beta Peptide and Immunoreactivity of Its Antibody in Human AD brain.
Acs Chem Neurosci, 12, 2021
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7TR7
 | | APE1 product complex with abasic ssDNA | | Descriptor: | DNA (5'-D(P*(3DR)P*CP*GP*AP*TP*GP*C)-3'), DNA-(apurinic or apyrimidinic site) lyase, MAGNESIUM ION | | Authors: | Freudenthal, B.D, Hoitsma, N.M. | | Deposit date: | 2022-01-28 | | Release date: | 2023-04-12 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Mechanistic insight into AP-endonuclease 1 cleavage of abasic sites at stalled replication fork mimics.
Nucleic Acids Res., 51, 2023
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4JK6
 | | Human urokinase-type Plasminogen Activator (uPA) in complex with a bicyclic peptide inhibitor (UK18-D-Aba) | | Descriptor: | 1,3,5-tris(bromomethyl)benzene, CHLORIDE ION, HEXAETHYLENE GLYCOL, ... | | Authors: | Buth, S.A, Leiman, P.G, Chen, S, Heinis, C. | | Deposit date: | 2013-03-09 | | Release date: | 2013-07-17 | | Last modified: | 2024-11-27 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Improving binding affinity and stability of Peptide ligands by substituting glycines with d-amino acids.
Chembiochem, 14, 2013
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7DUA
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4CH3
 | | Structure of pyrrolysyl-tRNA synthetase in complex with adenylated butyryl lysine | | Descriptor: | 1,2-ETHANEDIOL, 5'-O-({[(2R)-2-amino-6-(butanoylamino)hexanoyl]oxy}phosphinato)adenosine, MAGNESIUM ION, ... | | Authors: | Fluegel, V, Vrabel, M, Schneider, S. | | Deposit date: | 2013-11-28 | | Release date: | 2014-03-19 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.28 Å) | | Cite: | Structural Basis for the Site-Specific Incorporation of Lysine Derivatives Into Proteins.
Plos One, 9, 2014
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6BDH
 | | Crystal structure of human CYP3A4 bound to an inhibitor | | Descriptor: | Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, tert-butyl [(2S)-1-{[(2S)-3-oxo-2-(phenylamino)-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}-3-phenylpropan-2-yl]carbamate | | Authors: | Sevrioukova, I. | | Deposit date: | 2017-10-23 | | Release date: | 2017-12-13 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Interaction of the rationally designed ritonavir-like inhibitors with human cytochrome P450 3A4: Impact of the side group interplay
Mol. Pharm., 2017
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5KHM
 | | The first BET bromodomain of BRD4 bound to compound 13 in a bivalent manner | | Descriptor: | (3~{R})-4-[2-[4-[1-(3-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]phenoxy]ethyl]-1,3-dimethyl-piperazin-2-one, Bromodomain-containing protein 4, GLYCEROL | | Authors: | Patel, J. | | Deposit date: | 2016-06-15 | | Release date: | 2016-09-21 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | Optimization of a Series of Bivalent Triazolopyridazine Based Bromodomain and Extraterminal Inhibitors: The Discovery of (3R)-4-[2-[4-[1-(3-Methoxy-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-piperidyl]phenoxy]ethyl]-1,3-dimethyl-piperazin-2-one (AZD5153).
J.Med.Chem., 59, 2016
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4GHN
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8API
 | | THE S VARIANT OF HUMAN ALPHA1-ANTITRYPSIN, STRUCTURE AND IMPLICATIONS FOR FUNCTION AND METABOLISM | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-6)-[alpha-D-mannopyranose-(1-3)]alpha-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ALPHA-1 ANTITRYPSIN (CHAIN A), ... | | Authors: | Loebermann, H, Tokuoka, R, Deisenhofer, J, Huber, R. | | Deposit date: | 1988-09-08 | | Release date: | 1990-10-15 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | The S variant of human alpha 1-antitrypsin, structure and implications for function and metabolism.
Protein Eng., 2, 1989
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6AX4
 | | Plk-1 polo-box domain in complex with histidine N(tau)-cyclized Macrocycle 5b. | | Descriptor: | AMYLAMINE, Serine/threonine-protein kinase PLK1, histidine N(tau)-cyclized Macrocycle 5b | | Authors: | Grant, R.A, Hymel, D, Yaffe, M.B, Burke, T.R. | | Deposit date: | 2017-09-06 | | Release date: | 2018-09-12 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Histidine N( tau )-cyclized macrocycles as a new genre of polo-like kinase 1 polo-box domain-binding inhibitors.
Bioorg. Med. Chem. Lett., 28, 2018
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5K9O
 | | Crystal structure of multidonor HV1-18+HD3-9 class broadly neutralizing Influenza A antibody 31.b.09 in complex with Hemagglutinin H1 A/California/04/2009 | | Descriptor: | 31.b.09 Heavy Fv, 31.b.09 Light Fv, Hemagglutinin, ... | | Authors: | Joyce, M.G, Thomas, P.V, Wheatley, A.K, McDermott, A.B, Mascola, J.R, Kwong, P.D. | | Deposit date: | 2016-06-01 | | Release date: | 2016-12-28 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (3.387 Å) | | Cite: | Vaccine-Induced Antibodies that Neutralize Group 1 and Group 2 Influenza A Viruses.
Cell, 166, 2016
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4ZO5
 | | PDE10 complexed with 4-isopropoxy-2-(2-(3-(4-methoxyphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl)ethyl)isoindoline-1,3-dione | | Descriptor: | 2-{2-[3-(4-methoxyphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl]ethyl}-4-(propan-2-yloxy)-1H-isoindole-1,3(2H)-dione, 3-(1-hydroxy-2-methylpropan-2-yl)-5-phenyl-3,5-dihydro-1H-imidazo[4,5-c][1,8]naphthyridine-2,4-dione, MAGNESIUM ION, ... | | Authors: | Yan, Y. | | Deposit date: | 2015-05-06 | | Release date: | 2015-08-12 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Discovery of [(11)C]MK-8193 as a PET tracer to measure target engagement of phosphodiesterase 10A (PDE10A) inhibitors.
Bioorg.Med.Chem.Lett., 25, 2015
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2WL1
 | | Pyrin PrySpry domain | | Descriptor: | 1,2-ETHANEDIOL, PYRIN, THIOCYANATE ION | | Authors: | Weinert, C, Mittl, P.R, Gruetter, M.G. | | Deposit date: | 2009-06-19 | | Release date: | 2009-10-20 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | The Crystal Structure of Human Pyrin B30.2 Domain: Implications for Mutations Associated with Familial Mediterranean Fever.
J.Mol.Biol., 394, 2009
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6KL8
 | | Crystal structure of Piptidyl t-RNA hydrolase from Acinetobacter baumannii with bound NaCl at the substrate binding site | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Peptidyl-tRNA hydrolase, ... | | Authors: | Viswanathan, V, Sharma, P, Singh, P.K, Sharma, S, Singh, T.P. | | Deposit date: | 2019-07-29 | | Release date: | 2019-08-07 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Crystal structure of Piptidyl t-RNA hydrolase from Acinetobacter baumannii with bound NaCl at the substrate binding site
To Be Published
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5X3Y
 | | Refined solution structure of musashi1 RBD2 | | Descriptor: | RNA-binding protein Musashi homolog 1 | | Authors: | Iwaoka, R, Nagata, T, Tsuda, K, Imai, T, Okano, H, Kobayashi, N, Katahira, M. | | Deposit date: | 2017-02-09 | | Release date: | 2017-12-13 | | Last modified: | 2024-05-01 | | Method: | SOLUTION NMR | | Cite: | Structural Insight into the Recognition of r(UAG) by Musashi-1 RBD2, and Construction of a Model of Musashi-1 RBD1-2 Bound to the Minimum Target RNA
Molecules, 22, 2017
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7V76
 | | Cryo-EM structure of SARS-CoV-2 S-Beta variant (B.1.351), uncleavable form, one RBD-up conformation | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein | | Authors: | Yang, T.J, Yu, P.Y, Chang, Y.C, Hsu, S.T.D. | | Deposit date: | 2021-08-21 | | Release date: | 2021-10-06 | | Last modified: | 2025-06-18 | | Method: | ELECTRON MICROSCOPY (3.2 Å) | | Cite: | Cryo-EM structure of SARS-CoV-2 S-Beta variant (B.1.351), uncleavable form, one RBD-up conformation
To Be Published
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7V7T
 | | Cryo-EM structure of SARS-CoV-2 S-Delta variant (B.1.617.2), two RBD-up conformation 1 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein | | Authors: | Yang, T.J, Yu, P.Y, Chang, Y.C, Hsu, S.T.D. | | Deposit date: | 2021-08-21 | | Release date: | 2021-10-06 | | Last modified: | 2024-10-09 | | Method: | ELECTRON MICROSCOPY (3 Å) | | Cite: | Cryo-EM structure of SARS-CoV-2 S-Delta variant (B.1.617.2), two RBD-up conformation 1
To Be Published
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7V86
 | | Cryo-EM structure of SARS-CoV-2 S-Kappa variant (B.1.617.1) in complex with Angiotensin-converting enzyme 2 (ACE2) ectodomain, three ACE2-bound 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, Angiotensin-converting enzyme 2,Green fluorescent protein, ... | | Authors: | Yang, T.J, Yu, P.Y, Chang, Y.C, Hsu, S.T.D. | | Deposit date: | 2021-08-22 | | Release date: | 2021-10-06 | | Last modified: | 2024-11-06 | | Method: | ELECTRON MICROSCOPY (2.8 Å) | | Cite: | Cryo-EM structure of SARS-CoV-2 S-Kappa variant (B.1.617.1) in complex with Angiotensin-converting enzyme 2 (ACE2) ectodomain, three ACE2-bound form
To Be Published
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7V7O
 | | Cryo-EM structure of SARS-CoV-2 S-Delta variant (B.1.617.2), one RBD-up conformation 1 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein | | Authors: | Yang, T.J, Yu, P.Y, Chang, Y.C, Hsu, S.T.D. | | Deposit date: | 2021-08-21 | | Release date: | 2021-10-06 | | Last modified: | 2024-11-20 | | Method: | ELECTRON MICROSCOPY (2.9 Å) | | Cite: | Cryo-EM structure of SARS-CoV-2 S-Delta variant (B.1.617.2), one RBD-up conformation 1
To Be Published
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