6IX4
| Structure of an epoxide hydrolase from Aspergillus usamii E001 (AuEH2) at 1.51 Angstroms resolution | Descriptor: | ACETATE ION, CHLORIDE ION, GLYCEROL, ... | Authors: | Hu, D, Hu, B.C, Hou, X.D, Wu, L, Rao, Y.J, Wu, M.C. | Deposit date: | 2018-12-09 | Release date: | 2019-12-11 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.511 Å) | Cite: | Nearly perfect kinetic resolution of racemic o-nitrostyrene oxide by AuEH2, a microsomal epoxide hydrolase from Aspergillus usamii, with high enantio- and regio-selectivity. Int.J.Biol.Macromol., 169, 2021
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6J2G
| Crystal structure of bat (Pteropus Alecto) MHC class I Ptal-N*01:01 in complex with Ebola virus-derived peptide EBOV-NP2 | Descriptor: | Beta-2-microglobulin, EBOV-NP2, Ptal-N*01:01 | Authors: | Lu, D, Liu, K.F, Yue, C, Lu, Q, Cheng, H, Chai, Y, Qi, J.X, Gao, G.F, Liu, W.J. | Deposit date: | 2019-01-01 | Release date: | 2019-09-18 | Last modified: | 2019-12-04 | Method: | X-RAY DIFFRACTION (2.41 Å) | Cite: | Peptide presentation by bat MHC class I provides new insight into the antiviral immunity of bats. Plos Biol., 17, 2019
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7AMT
| Structure of LuxR with DNA (activation) | Descriptor: | DNA (5'-D(P*AP*TP*AP*AP*TP*GP*AP*CP*AP*TP*TP*AP*CP*TP*GP*TP*AP*TP*AP*TP*A)-3'), DNA (5'-D(P*TP*AP*TP*AP*TP*AP*CP*AP*GP*TP*AP*AP*TP*GP*TP*CP*AP*TP*TP*AP*T)-3'), HTH-type transcriptional regulator LuxR | Authors: | Liu, B, Reverter, D. | Deposit date: | 2020-10-09 | Release date: | 2021-03-31 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Binding site profiles and N-terminal minor groove interactions of the master quorum-sensing regulator LuxR enable flexible control of gene activation and repression. Nucleic Acids Res., 49, 2021
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7AMN
| Structure of LuxR with DNA (repression) | Descriptor: | DNA (5'-D(P*TP*AP*TP*TP*GP*AP*TP*AP*AP*AP*AP*TP*TP*AP*TP*CP*AP*AP*TP*AP*A)-3'), DNA (5'-D(P*TP*TP*AP*TP*TP*GP*AP*TP*AP*AP*TP*TP*TP*TP*AP*TP*CP*AP*AP*TP*A)-3'), HTH-type transcriptional regulator LuxR | Authors: | Liu, B, Reverter, D. | Deposit date: | 2020-10-09 | Release date: | 2021-03-31 | Last modified: | 2021-04-14 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Binding site profiles and N-terminal minor groove interactions of the master quorum-sensing regulator LuxR enable flexible control of gene activation and repression. Nucleic Acids Res., 49, 2021
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6J2H
| Crystal structure of bat (Pteropus Alecto) MHC class I Ptal-N*01:01 mutant (Met52 Asp53 Leu54 deleted) in complex with Hendra virus-derived peptide HeV1 | Descriptor: | Beta-2-microglobulin, HeV1, Ptal-N*01:01 (Met52 Asp53 Leu54 deleted) | Authors: | Lu, D, Liu, K.F, Yue, C, Lu, Q, Cheng, H, Chai, Y, Qi, J.X, Gao, G.F, Liu, W.J. | Deposit date: | 2019-01-01 | Release date: | 2019-09-18 | Last modified: | 2019-12-04 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Peptide presentation by bat MHC class I provides new insight into the antiviral immunity of bats. Plos Biol., 17, 2019
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7AEM
| Studies Towards a Reversible EGFR C797S Triple Mutant Inhibitor Series | Descriptor: | 5-chloro-N~4~-[2-(dimethylphosphoryl)phenyl]-N~2~-{2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl}pyrimidine-2,4-diamine, Epidermal growth factor receptor | Authors: | Hargreaves, D. | Deposit date: | 2020-09-17 | Release date: | 2021-04-07 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Abstract 4451: Evaluation of the therapeutic potential of phosphine oxide pyrazole inhibitors in tumors harboring EGFR C797S mutation Cancer Res., 79, 2019
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5C94
| Infectious bronchitis virus nsp9 | Descriptor: | DI(HYDROXYETHYL)ETHER, GLYCEROL, Non-structural protein 9 | Authors: | Chen, C, Dou, Y, Yang, H, Su, D. | Deposit date: | 2015-06-26 | Release date: | 2016-06-29 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.438 Å) | Cite: | Structural basis for dimerization and RNA binding of avian infectious bronchitis virus nsp9. Protein Sci., 26, 2017
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4XHV
| Crystal structure of Drosophila Spinophilin-PDZ and a C-terminal peptide of Neurexin | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, LP20995p, ... | Authors: | Driller, J.H, Muhammad, K.G.H, Reddy, S, Rey, U, Boehme, M.A, Hollmann, C, Ramesh, N, Depner, H, Luetzkendorf, J, Matkovic, T, Bergeron, D, Quentin, C, Schmoranzer, J, Goettfert, F, Holt, M, Wahl, M.C, Hell, S.W, Walter, A, Sigrist, S.J, Loll, B. | Deposit date: | 2015-01-06 | Release date: | 2015-07-01 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.23 Å) | Cite: | Presynaptic spinophilin tunes neurexin signalling to control active zone architecture and function. Nat Commun, 6, 2015
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7AMZ
| Crystal structure of human Butyrylcholinesterase in complex with N-((2S,3R)-4-((2,2-dimethylpropyl)amino)-3-hydroxy-1-phenylbutan-2-yl)-2,2-diphenylacetamide | Descriptor: | 2,2-dimethylpropyl-[(2~{R},3~{S})-3-(2,2-diphenylethanoylamino)-2-oxidanyl-4-phenyl-butyl]azanium, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Brazzolotto, X, Pasieka, A, Panek, D, Wieckowska, A. | Deposit date: | 2020-10-10 | Release date: | 2021-05-26 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Discovery of multifunctional anti-Alzheimer's agents with a unique mechanism of action including inhibition of the enzyme butyrylcholinesterase and gamma-aminobutyric acid transporters. Eur.J.Med.Chem., 218, 2021
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7AEI
| Studies Towards a Reversible EGFR C797S Triple Mutant Inhibitor Series | Descriptor: | 5-chloranyl-~{N}2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]-~{N}4-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine, Epidermal growth factor receptor | Authors: | Hargreaves, D. | Deposit date: | 2020-09-17 | Release date: | 2021-06-02 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Abstract 4451: Evaluation of the therapeutic potential of phosphine oxide pyrazole inhibitors in tumors harboring EGFR C797S mutation Cancer Res., 79, 2019
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1NX1
| Calpain Domain VI Complexed with Calpastatin Inhibitory Domain C (DIC) | Descriptor: | CALCIUM ION, Calcium-dependent protease, small subunit, ... | Authors: | Todd, B, Moore, D, Deivanayagam, C.C.S, Lin, G.-D, Chattopadhyay, D, Maki, M, Wang, K.K.W, Narayana, S.V.L. | Deposit date: | 2003-02-07 | Release date: | 2003-08-19 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | A structural model for the inhibition of calpain by calpastatin: crystal structures of the native domain VI of calpain and its complexes with calpastatin peptide and a small molecule inhibitor. J.Mol.Biol., 328, 2003
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8DF5
| SARS-CoV-2 Beta RBD in complex with human ACE2 and S304 Fab and S309 Fab | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | McCallum, M, Seattle Structural Genomics Center for Infectious Disease (SSGCID), Snell, G, Veesler, D. | Deposit date: | 2022-06-21 | Release date: | 2022-08-03 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Shifting mutational constraints in the SARS-CoV-2 receptor-binding domain during viral evolution. Science, 377, 2022
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7AUX
| Crystal structure of OXA-48 beta-lactamase in the complex with the inhbitor ID2 | Descriptor: | 6-(4-carboxyphenyl)-3-(4-ethylphenyl)-2~{H}-pyrazolo[3,4-b]pyridine-4-carboxylic acid, Beta-lactamase, CHLORIDE ION | Authors: | Pochetti, G, Montanari, R, Capelli, D, Garofalo, B, Ombrato, R. | Deposit date: | 2020-11-03 | Release date: | 2021-07-21 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Discovery of Novel Chemical Series of OXA-48 beta-Lactamase Inhibitors by High-Throughput Screening. Pharmaceuticals, 14, 2021
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7AW5
| Crystal structure of OXA-48 beta-lactamase in the complex with the inhibitor ID3 | Descriptor: | 4-[(~{E})-[3-(4-chlorophenyl)-5-sulfanylidene-1~{H}-1,2,4-triazol-4-yl]iminomethyl]benzoic acid, Beta-lactamase, CHLORIDE ION | Authors: | Pochetti, G, Montanari, R, Capelli, D, Garofalo, B, Ombrato, R. | Deposit date: | 2020-11-06 | Release date: | 2021-07-21 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Discovery of Novel Chemical Series of OXA-48 beta-Lactamase Inhibitors by High-Throughput Screening. Pharmaceuticals, 14, 2021
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1OEV
| Oxidation state of protein tyrosine phosphatase 1B | Descriptor: | MAGNESIUM ION, PROTEIN-TYROSINE PHOSPHATASE, NON-RECEPTOR TYPE 1 | Authors: | van Montfort, R.L.M, Congreve, M, Tisi, D, Carr, R, Jhoti, H. | Deposit date: | 2003-03-31 | Release date: | 2003-06-12 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Oxidation state of the active-site cysteine in protein tyrosine phosphatase 1B. Nature, 423, 2003
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6HPX
| Crystal structure of ENL (MLLT1) in complex with compound 19 | Descriptor: | 1,2-ETHANEDIOL, Protein ENL, ~{N}-[(3-chlorophenyl)methyl]-1-(2-pyrrolidin-1-ylethyl)benzimidazole-5-carboxamide | Authors: | Heidenreich, D, Chaikuad, A, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2018-09-22 | Release date: | 2018-11-28 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structure-Based Approach toward Identification of Inhibitory Fragments for Eleven-Nineteen-Leukemia Protein (ENL). J.Med.Chem., 61, 2018
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4ZA5
| Structure of A. niger Fdc1 with the prenylated-flavin cofactor in the iminium and ketimine forms. | Descriptor: | 1-deoxy-5-O-phosphono-1-(3,3,4,5-tetramethyl-9,11-dioxo-2,3,8,9,10,11-hexahydro-7H-quinolino[1,8-fg]pteridin-12-ium-7-y l)-D-ribitol, 1-deoxy-5-O-phosphono-1-[(10aR)-2,2,3,4-tetramethyl-8,10-dioxo-1,2,8,9,10,10a-hexahydro-6H-indeno[1,7-ef]pyrimido[4,5-b][1,4]diazepin-6-yl]-D-ribitol, Fdc1, ... | Authors: | Payne, K.A.P, Leys, D. | Deposit date: | 2015-04-13 | Release date: | 2015-06-17 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.1 Å) | Cite: | New cofactor supports alpha , beta-unsaturated acid decarboxylation via 1,3-dipolar cycloaddition. Nature, 522, 2015
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7AT5
| Structure of protein kinase ck2 catalytic subunit (csnk2a1 gene product) in complex with the bivalent inhibitor KN2 | Descriptor: | 1,2-ETHANEDIOL, 2-(3,4-dichlorophenyl)ethanamine, Casein kinase II subunit alpha, ... | Authors: | Lindenblatt, D, Applegate, V, Nickelsen, A, Klussmann, M, Neundorf, I, Goetz, C, Jose, J, Niefind, K. | Deposit date: | 2020-10-29 | Release date: | 2021-08-04 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.77 Å) | Cite: | Molecular Plasticity of Crystalline CK2 alpha ' Leads to KN2, a Bivalent Inhibitor of Protein Kinase CK2 with Extraordinary Selectivity. J.Med.Chem., 65, 2022
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4ZAF
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7ATV
| Structure of protein kinase ck2 catalytic subunit (csnk2a2 gene product) in complex with the bivalent inhibitor KN2 | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Casein kinase II subunit alpha', ... | Authors: | Lindenblatt, D, Applegate, V, Nickelsen, A, Klussmann, M, Neundorf, I, Goetz, C, Jose, J, Niefind, K. | Deposit date: | 2020-10-31 | Release date: | 2021-08-04 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (0.98 Å) | Cite: | Molecular Plasticity of Crystalline CK2 alpha ' Leads to KN2, a Bivalent Inhibitor of Protein Kinase CK2 with Extraordinary Selectivity. J.Med.Chem., 65, 2022
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7AT9
| Structure of protein kinase ck2 catalytic subunit (csnk2a2 gene product) in complex with the ATP-competitive inhibitor MB002 and the alphaD-pocket ligand 3,4-dichlorophenethylamine | Descriptor: | 1,2-ETHANEDIOL, 2-(3,4-dichlorophenyl)ethanamine, 3-(4,5,6,7-tetrabromo-1H-benzotriazol-1-yl)propan-1-ol, ... | Authors: | Lindenblatt, D, Applegate, V, Nickelsen, A, Klussmann, M, Neundorf, I, Goetz, C, Jose, J, Niefind, K. | Deposit date: | 2020-10-29 | Release date: | 2021-08-04 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.05 Å) | Cite: | Molecular Plasticity of Crystalline CK2 alpha ' Leads to KN2, a Bivalent Inhibitor of Protein Kinase CK2 with Extraordinary Selectivity. J.Med.Chem., 65, 2022
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4ZAY
| Structure of UbiX E49Q in complex with a covalent adduct between dimethylallyl monophosphate and reduced FMN | Descriptor: | 1-deoxy-1-[7,8-dimethyl-5-(3-methylbut-2-en-1-yl)-2,4-dioxo-1,3,4,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-5-O-phosphono -D-ribitol, PHOSPHATE ION, POTASSIUM ION, ... | Authors: | White, M.D, Leys, D. | Deposit date: | 2015-04-14 | Release date: | 2015-06-17 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.54 Å) | Cite: | UbiX is a flavin prenyltransferase required for bacterial ubiquinone biosynthesis. Nature, 522, 2015
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6AXL
| Crystal structure of Fab317 complex | Descriptor: | Fab317 heavy chain, Fab317 light chains, Peptide ACE-ASN-PRO-ASN-ALA-ASN-PRO-ASN-ALA-ASN-PRO-ASN-ALA-NH2 | Authors: | Oyen, D, Wilson, I.A. | Deposit date: | 2017-09-07 | Release date: | 2017-11-22 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structural basis for antibody recognition of the NANP repeats in Plasmodium falciparum circumsporozoite protein. Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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6J2D
| Crystal structure of bat (Pteropus Alecto) MHC class I Ptal-N*01:01 in complex with Hendra virus-derived peptide HeV1 | Descriptor: | HeV1, Ptal-N*01:01, beta-2 microglobulin | Authors: | Lu, D, Liu, K.F, Yue, C, Lu, Q, Cheng, H, Chai, Y, Qi, J.X, Gao, G.F, Liu, W.J. | Deposit date: | 2019-01-01 | Release date: | 2019-09-18 | Last modified: | 2019-12-04 | Method: | X-RAY DIFFRACTION (2.313 Å) | Cite: | Peptide presentation by bat MHC class I provides new insight into the antiviral immunity of bats. Plos Biol., 17, 2019
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3IDW
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