6XDG
 
 | | Complex of SARS-CoV-2 receptor binding domain with the Fab fragments of two neutralizing antibodies | | Descriptor: | REGN10933 antibody Fab fragment heavy chain, REGN10933 antibody Fab fragment light chain, REGN10987 antibody Fab fragment heavy chain, ... | | Authors: | Franklin, M.C, Saotome, K, Romero Hernandez, A, Zhou, Y. | | Deposit date: | 2020-06-10 | | Release date: | 2020-06-24 | | Last modified: | 2021-01-27 | | Method: | ELECTRON MICROSCOPY (3.9 Å) | | Cite: | Studies in humanized mice and convalescent humans yield a SARS-CoV-2 antibody cocktail.
Science, 369, 2020
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6XQS
 | | Room-temperature X-ray Crystal structure of SARS-CoV-2 main protease in complex with Telaprevir | | Descriptor: | (1S,3aR,6aS)-2-[(2S)-2-({(2S)-2-cyclohexyl-2-[(pyrazin-2-ylcarbonyl)amino]acetyl}amino)-3,3-dimethylbutanoyl]-N-[(2R,3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]octahydrocyclopenta[c]pyrrole-1-carboxamide, 3C-like proteinase | | Authors: | Kneller, D.W, Kovalevsky, A, Coates, L. | | Deposit date: | 2020-07-10 | | Release date: | 2020-07-22 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Malleability of the SARS-CoV-2 3CL M pro Active-Site Cavity Facilitates Binding of Clinical Antivirals.
Structure, 28, 2020
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6XQU
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6XVF
 | | Crystal structure of bovine cytochrome bc1 in complex with tetrahydro-quinolone inhibitor JAG021 | | Descriptor: | 1,2-DIHEXANOYL-SN-GLYCERO-3-PHOSPHOETHANOLAMINE, 1,2-DIMYRISTOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine, ... | | Authors: | Amporndanai, K, Hasnain, S.S, Antonyuk, S.V. | | Deposit date: | 2020-01-21 | | Release date: | 2020-07-22 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (3.5 Å) | | Cite: | Potent Tetrahydroquinolone Eliminates Apicomplexan Parasites.
Front Cell Infect Microbiol, 10, 2020
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4PYQ
 | | Humanized rat apo-COMT in complex with a ureido-benzamidine | | Descriptor: | 4-({[3-(aminomethyl)phenyl]carbamoyl}amino)benzenecarboximidamide, ACETATE ION, CHLORIDE ION, ... | | Authors: | Ehler, A, Benz, J, Schlatter, D, Rudolph, M.G. | | Deposit date: | 2014-03-27 | | Release date: | 2014-06-11 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.39 Å) | | Cite: | Mapping the conformational space accessible to catechol-O-methyltransferase.
Acta Crystallogr.,Sect.D, 70, 2014
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4PYJ
 | | human apo-COMT, single domain swap | | Descriptor: | CHLORIDE ION, Catechol O-methyltransferase, MAGNESIUM ION, ... | | Authors: | Ehler, A, Benz, J, Schlatter, D, Rudolph, M.G. | | Deposit date: | 2014-03-27 | | Release date: | 2014-06-11 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Mapping the conformational space accessible to catechol-O-methyltransferase.
Acta Crystallogr.,Sect.D, 70, 2014
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4PYO
 | | Humanized rat COMT bound to SAH, semi-holo form | | Descriptor: | Catechol O-methyltransferase, MAGNESIUM ION, POTASSIUM ION, ... | | Authors: | Ehler, A, Benz, J, Schlatter, D, Rudolph, M.G. | | Deposit date: | 2014-03-27 | | Release date: | 2014-06-11 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Mapping the conformational space accessible to catechol-O-methyltransferase.
Acta Crystallogr.,Sect.D, 70, 2014
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7NA9
 | | Crystal structure of BoNT/B-LC-JSG-C1 | | Descriptor: | 1,2-ETHANEDIOL, Botulinum neurotoxin type B, JSG-C1, ... | | Authors: | Lam, K, Jin, R. | | Deposit date: | 2021-06-20 | | Release date: | 2021-12-22 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.76 Å) | | Cite: | Probing the structure and function of the protease domain of botulinum neurotoxins using single-domain antibodies.
Plos Pathog., 18, 2022
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4PYN
 | | Humanized rat COMT in complex with SAH | | Descriptor: | CHLORIDE ION, Catechol O-methyltransferase, POTASSIUM ION, ... | | Authors: | Ehler, A, Benz, J, Schlatter, D, Rudolph, M.G. | | Deposit date: | 2014-03-27 | | Release date: | 2014-06-11 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Mapping the conformational space accessible to catechol-O-methyltransferase.
Acta Crystallogr.,Sect.D, 70, 2014
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4PY2
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4PYL
 | | Humanized rat COMT in complex with sinefungin, Mg2+, and tolcapone | | Descriptor: | Catechol O-methyltransferase, MAGNESIUM ION, SINEFUNGIN, ... | | Authors: | Ehler, A, Benz, J, Schlatter, D, Rudolph, M.G. | | Deposit date: | 2014-03-27 | | Release date: | 2014-06-18 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Mapping the conformational space accessible to catechol-O-methyltransferase.
Acta Crystallogr.,Sect.D, 70, 2014
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6Y1Q
 | | Cortistatin analog with improved immunoregulatory activity | | Descriptor: | Analog 5, OCTANOIC ACID (CAPRYLIC ACID) | | Authors: | Rol, A. | | Deposit date: | 2020-02-13 | | Release date: | 2021-01-27 | | Last modified: | 2024-07-10 | | Method: | SOLUTION NMR | | Cite: | Structure-based design of a Cortistatin analogue with immunomodulatory activity in models of inflammatory bowel disease.
Nat Commun, 12, 2021
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3W7A
 | | Crystal Structure of azoreductase AzrC fin complex with sulfone-modified azo dye Acid Red 88 | | Descriptor: | 4-[(E)-(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-1-sulfonic acid, CALCIUM ION, FLAVIN MONONUCLEOTIDE, ... | | Authors: | Yu, J, Ogata, D, Ooi, T, Yao, M. | | Deposit date: | 2013-02-27 | | Release date: | 2014-02-12 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structures of AzrA and of AzrC complexed with substrate or inhibitor: insight into substrate specificity and catalytic mechanism.
Acta Crystallogr.,Sect.D, 70, 2014
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3WSQ
 | | Structure of HER2 with an Fab | | Descriptor: | Antibody Heavy Chain, Antibody Light Chain, Receptor tyrosine-protein kinase erbB-2 | | Authors: | Fu, W.Y, Wang, Y.X, Zhou, L.J. | | Deposit date: | 2014-03-20 | | Release date: | 2015-03-25 | | Last modified: | 2017-11-22 | | Method: | X-RAY DIFFRACTION (3.5 Å) | | Cite: | Insights into HER2 signaling from step-by-step optimization of anti-HER2 antibodies.
MAbs, 6, 2014
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4PYK
 | | human COMT, double domain swap | | Descriptor: | CHLORIDE ION, Catechol O-methyltransferase, MAGNESIUM ION, ... | | Authors: | Ehler, A, Benz, J, Schlatter, D, Rudolph, M.G. | | Deposit date: | 2014-03-27 | | Release date: | 2014-06-11 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.22 Å) | | Cite: | Mapping the conformational space accessible to catechol-O-methyltransferase.
Acta Crystallogr.,Sect.D, 70, 2014
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3W78
 | | Crystal Structure of azoreductase AzrC in complex with NAD(P)-inhibitor Cibacron Blue | | Descriptor: | CIBACRON BLUE, FLAVIN MONONUCLEOTIDE, FMN-dependent NADH-azoreductase | | Authors: | Yu, J, Ogata, D, Ooi, T, Yao, M. | | Deposit date: | 2013-02-27 | | Release date: | 2014-02-12 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.62 Å) | | Cite: | Structures of AzrA and of AzrC complexed with substrate or inhibitor: insight into substrate specificity and catalytic mechanism.
Acta Crystallogr.,Sect.D, 70, 2014
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4PYI
 | | human apo COMT | | Descriptor: | Catechol O-methyltransferase, SODIUM ION | | Authors: | Ehler, A, Benz, J, Schlatter, D, Rudolph, M.G. | | Deposit date: | 2014-03-27 | | Release date: | 2014-06-11 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Mapping the conformational space accessible to catechol-O-methyltransferase.
Acta Crystallogr.,Sect.D, 70, 2014
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4P5E
 | | CRYSTAL STRUCTURE OF HUMAN DNPH1 (RCL) WITH 6-NAPHTHYL-PURINE-RIBOSIDE-MONOPHOSPHATE | | Descriptor: | 2'-deoxynucleoside 5'-phosphate N-hydrolase 1, 6-(naphthalen-2-yl)-9-(5-O-phosphono-beta-D-ribofuranosyl)-9H-purine, CALCIUM ION | | Authors: | Padilla, A, Labesse, G, Kaminski, P.A. | | Deposit date: | 2014-03-16 | | Release date: | 2014-08-20 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | 6-(Hetero)Arylpurine nucleotides as inhibitors of the oncogenic target DNPH1: Synthesis, structural studies and cytotoxic activities.
Eur.J.Med.Chem., 85C, 2014
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4P7K
 | | Rat COMT in complex with sinefungin | | Descriptor: | ACETATE ION, Catechol O-methyltransferase, L(+)-TARTARIC ACID, ... | | Authors: | Ehler, A, Benz, J, Schlatter, D, Rudolph, M.G. | | Deposit date: | 2014-03-27 | | Release date: | 2014-06-18 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.22 Å) | | Cite: | Mapping the conformational space accessible to catechol-O-methyltransferase.
Acta Crystallogr.,Sect.D, 70, 2014
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8JGD
 | | GDP-bound KRAS G12C in complex with YK-8S | | Descriptor: | (2~{S})-1-[4-[7-(8-ethynyl-7-fluoranyl-naphthalen-1-yl)-8-fluoranyl-2-[[(2~{R},8~{S})-2-fluoranyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-oxidanyl-propan-1-one, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Zhang, Z.M, Wang, R.L. | | Deposit date: | 2023-05-20 | | Release date: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.60037053 Å) | | Cite: | Simultaneous Covalent Modification of K-Ras(G12D) and K-Ras(G12C) with Tunable Oxirane Electrophiles.
J.Am.Chem.Soc., 145, 2023
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8JHL
 | | GDP-bound KRAS G12D in complex with YK-8S | | Descriptor: | 1-[4-[7-(8-ethynyl-7-fluoranyl-naphthalen-1-yl)-8-fluoranyl-2-[[(2~{R},8~{S})-2-fluoranyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-oxidanyl-propan-1-one, GTPase KRas, N-terminally processed, ... | | Authors: | Zhang, Z.M, Wang, R.L. | | Deposit date: | 2023-05-23 | | Release date: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.10004044 Å) | | Cite: | Simultaneous Covalent Modification of K-Ras(G12D) and K-Ras(G12C) with Tunable Oxirane Electrophiles.
J.Am.Chem.Soc., 145, 2023
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6Y83
 | | Capsid structure of Leishmania RNA virus 1 | | Descriptor: | Capsid protein | | Authors: | Prochazkova, M, Fuzik, T, Grybtchuk, D, Falginella, F, Podesvova, L, Yurchenko, V, Vacha, R, Plevka, P. | | Deposit date: | 2020-03-03 | | Release date: | 2020-11-11 | | Last modified: | 2022-03-30 | | Method: | ELECTRON MICROSCOPY (3.65 Å) | | Cite: | Capsid Structure of Leishmania RNA Virus 1.
J.Virol., 95, 2021
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3V5W
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6XJK
 | | JAK2 JH2 in complex with JAK067 | | Descriptor: | 4-({4-amino-6-[(1H-indol-5-yl)oxy]-1,3,5-triazin-2-yl}amino)benzene-1-sulfonamide, Tyrosine-protein kinase JAK2 | | Authors: | Puleo, D.E, Krimmer, S.G, Newton, A.S, Schlessinger, J, Jorgensen, W.L. | | Deposit date: | 2020-06-24 | | Release date: | 2020-11-25 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.023508 Å) | | Cite: | Explicit Representation of Cation-pi Interactions in Force Fields with 1/r4 Nonbonded Terms.
J Chem Theory Comput, 16, 2020
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6XQT
 | | Room-temperature X-ray Crystal structure of SARS-CoV-2 main protease in complex with Narlaprevir | | Descriptor: | (1R,2S,5S)-3-[N-({1-[(tert-butylsulfonyl)methyl]cyclohexyl}carbamoyl)-3-methyl-L-valyl]-N-{(1S)-1-[(1R)-2-(cyclopropylamino)-1-hydroxy-2-oxoethyl]pentyl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase | | Authors: | Kneller, D.W, Kovalevsky, A, Coates, L. | | Deposit date: | 2020-07-10 | | Release date: | 2020-07-22 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Malleability of the SARS-CoV-2 3CL M pro Active-Site Cavity Facilitates Binding of Clinical Antivirals.
Structure, 28, 2020
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