5Y1K
 
 | | Crystal structure of Plasmodium falciparum aminopeptidase N in complex with (S)-2-(3-(2-chlorobenzyl)ureido)-N-hydroxy-4-methylpentanamide | | Descriptor: | (2S)-2-[(2-chlorophenyl)methylcarbamoylamino]-4-methyl-N-oxidanyl-pentanamide, GLYCEROL, M1 family aminopeptidase, ... | | Authors: | Marapaka, A.K, Zhang, Y, Addlagatta, A. | | Deposit date: | 2017-07-20 | | Release date: | 2018-08-01 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | Development of peptidomimetic hydroxamates as PfA-M1 and PfA-M17 dual inhibitors: Biological evaluation and structural characterization by cocrystallization
Chin.Chem.Lett., 33, 2022
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7EKZ
 | | Structural and functional insights into Hydra Actinoporin-Like Toxin 1 (HALT-1) | | Descriptor: | FORMIC ACID, GLYCEROL, HALT-1 | | Authors: | Ker, D.S, Sha, X.H, Jonet, M.A, Hwang, J.S, Ng, C.L. | | Deposit date: | 2021-04-07 | | Release date: | 2022-02-16 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.43 Å) | | Cite: | Structural and functional analysis of Hydra Actinoporin-Like Toxin 1 (HALT-1).
Sci Rep, 11, 2021
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5ILE
 | | H64A sperm whale myoglobin with a Fe-tolyl moiety | | Descriptor: | Myoglobin, SULFATE ION, [3,3'-(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~)di(propanoato)(2-)](3-methylphenyl)iron | | Authors: | Wang, B, Thomas, L.M, Richter-Addo, G.B. | | Deposit date: | 2016-03-03 | | Release date: | 2016-09-21 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Organometallic myoglobins: Formation of Fe-carbon bonds and distal pocket effects on aryl ligand conformations.
J. Inorg. Biochem., 164, 2016
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1WTQ
 | | Hyperthermophile chromosomal protein SAC7D single mutant M29F in complex with DNA GTAATTAC | | Descriptor: | 5'-D(*GP*TP*AP*AP*TP*TP*AP*C)-3', DNA-binding proteins 7a/7b/7d | | Authors: | Chen, C.-Y, Ko, T.-P, Lin, T.-W, Chou, C.-C, Chen, C.-J, Wang, A.H.-J. | | Deposit date: | 2004-11-29 | | Release date: | 2005-02-22 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Probing the DNA kink structure induced by the hyperthermophilic chromosomal protein Sac7d
NUCLEIC ACIDS RES., 33, 2005
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1WVL
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7E8L
 | | The structure of Spodoptera litura chemosensory protein | | Descriptor: | Putative chemosensory protein CSP8 | | Authors: | Xie, W, Jia, Q, Zeng, H, Xiao, N, Tang, J, Gao, S, Zhang, J. | | Deposit date: | 2021-03-02 | | Release date: | 2022-03-02 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | The Crystal Structure of the Spodoptera litura Chemosensory Protein CSP8.
Insects, 12, 2021
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5I8W
 | | Crystal structure of B. pseudomallei FabI in complex with NAD and PT401 | | Descriptor: | 4-fluoro-5-hexyl-2-(2-methylphenoxy)phenol, Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE | | Authors: | Hirschbeck, M.W, Eltschkner, S, Tonge, P.J, Kisker, C. | | Deposit date: | 2016-02-19 | | Release date: | 2017-02-22 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.629 Å) | | Cite: | Rationalizing the Binding Kinetics for the Inhibition of the Burkholderia pseudomallei FabI1 Enoyl-ACP Reductase.
Biochemistry, 56, 2017
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5IGA
 | | Crystal structure of a marine metagenome TRAP solute binding protein specific for aromatic acid ligands (Sorcerer II Global Ocean Sampling Expedition, unidentified microbe, locus tag GOS_1523157, Triple Surface Mutant K158A_K223A_K313A) in complex with co-purified parahydroxybenzoate | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, DI(HYDROXYETHYL)ETHER, P-HYDROXYBENZOIC ACID, ... | | Authors: | Vetting, M.W, Al Obaidi, N.F, Hogle, S.L, Dupont, C.L, Almo, S.C. | | Deposit date: | 2016-02-27 | | Release date: | 2017-01-18 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Crystal structure of a marine metagenome TRAP solute binding protein specific for aromatic acid ligands (Sorcerer II Global Ocean Sampling Expedition, unidentified microbe, locus tag GOS_1523157, Triple Surface Mutant K158A_K223A_K313A) in complex with co-purified parahydroxybenzoate
To be published
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5II0
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5IEO
 | | Structure of CDL2.3a, a computationally designed Vitamin-D3 binder | | Descriptor: | 1,2-ETHANEDIOL, 3-{2-[1-(5-HYDROXY-1,5-DIMETHYL-HEXYL)-7A-METHYL-OCTAHYDRO-INDEN-4-YLIDENE]-ETHYLIDENE}-4-METHYLENE-CYCLOHEXANOL, CDL2.3a | | Authors: | Stoddard, B.L, Doyle, L.A. | | Deposit date: | 2016-02-25 | | Release date: | 2017-03-01 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.851 Å) | | Cite: | Unintended specificity of an engineered ligand-binding protein facilitated by unpredicted plasticity of the protein fold.
Protein Eng.Des.Sel., 31, 2018
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7L0D
 | | SARS-CoV-2 Main Protease (Mpro) in Complex with ML188 | | Descriptor: | 3C-like proteinase, N-[(1R)-2-(tert-butylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-N-(4-tert-butylphenyl)furan-2-carboxamide | | Authors: | Lockbaum, G.J, Lee, J.M, Reyes, A.C, Nalivaika, E.A, Ali, A, Yilmaz, N.K, Thompson, P.R, Schiffer, C.A. | | Deposit date: | 2020-12-11 | | Release date: | 2021-02-10 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.39 Å) | | Cite: | Crystal Structure of SARS-CoV-2 Main Protease in Complex with the Non-Covalent Inhibitor ML188.
Viruses, 13, 2021
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7T19
 | | Rev1 Ternary Complex with dGTP and Ca2+ | | Descriptor: | 2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE, CALCIUM ION, DNA (5'-D(*CP*AP*TP*CP*GP*CP*TP*AP*CP*CP*AP*CP*AP*CP*CP*CP*C)-3'), ... | | Authors: | Freudenthal, B.D, Weaver, T.M. | | Deposit date: | 2021-12-01 | | Release date: | 2022-05-25 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | Mechanism of nucleotide discrimination by the translesion synthesis polymerase Rev1.
Nat Commun, 13, 2022
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7T1T
 | | JAK2 JH2 IN COMPLEX WITH JAK292 | | Descriptor: | (2S)-2-[({4-[(2-amino-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl}carbamoyl)amino]-4-phenylbutanoic acid, GLYCEROL, Tyrosine-protein kinase JAK2 | | Authors: | Ippolito, J.A, Henry, S, Krimmer, S.G, Schlessinger, J, Jorgensen, W.L. | | Deposit date: | 2021-12-02 | | Release date: | 2022-05-25 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.08 Å) | | Cite: | Conversion of a False Virtual Screen Hit into Selective JAK2 JH2 Domain Binders Using Convergent Design Strategies
Acs Med.Chem.Lett., 13, 2022
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7T1B
 | | Rev1 Ternary Complex with rCTP and Ca2+ | | Descriptor: | CALCIUM ION, CYTIDINE-5'-TRIPHOSPHATE, DNA (5'-D(*AP*TP*CP*GP*CP*TP*AP*CP*CP*AP*CP*AP*CP*CP*CP*C)-3'), ... | | Authors: | Freudenthal, B.D, Weaver, T.M. | | Deposit date: | 2021-12-01 | | Release date: | 2022-05-25 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Mechanism of nucleotide discrimination by the translesion synthesis polymerase Rev1.
Nat Commun, 13, 2022
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7SPE
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7T18
 | | Rev1 Ternary Complex with dTTP and Ca2+ | | Descriptor: | CALCIUM ION, DNA (5'-D(*AP*TP*CP*GP*CP*TP*AP*CP*CP*AP*CP*AP*CP*CP*CP*C)-3'), DNA (5'-D(P*GP*GP*GP*GP*TP*GP*TP*GP*GP*TP*AP*G)-3'), ... | | Authors: | Freudenthal, B.D, Weaver, T.M. | | Deposit date: | 2021-12-01 | | Release date: | 2022-05-25 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Mechanism of nucleotide discrimination by the translesion synthesis polymerase Rev1.
Nat Commun, 13, 2022
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5YR5
 | | Human methionine aminopeptidase type 1b (F309L mutant) in complex with Ovalicin | | Descriptor: | 3,4-DIHYDROXY-2-METHOXY-4-METHYL-3-[2-METHYL-3-(3-METHYL-BUT-2-ENYL) -OXIRANYL]-CYCLOHEXANONE, COBALT (II) ION, Methionine aminopeptidase 1, ... | | Authors: | Pillalamarri, V, Arya, T, Addlagatta, A. | | Deposit date: | 2017-11-08 | | Release date: | 2018-11-14 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Discovery of natural product ovalicin sensitive type 1 methionine aminopeptidases: molecular and structural basis.
Biochem. J., 476, 2019
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7T1A
 | | Rev1 Ternary Complex with dATP and Ca2+ | | Descriptor: | 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE, CALCIUM ION, DNA (5'-D(*AP*TP*CP*GP*CP*TP*AP*CP*CP*AP*CP*AP*CP*CP*CP*C)-3'), ... | | Authors: | Freudenthal, B.D, Weaver, T.M. | | Deposit date: | 2021-12-01 | | Release date: | 2022-05-25 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | Mechanism of nucleotide discrimination by the translesion synthesis polymerase Rev1.
Nat Commun, 13, 2022
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5IQY
 | | Structure of apo-Dehydroascorbate Reductase from Pennisetum Glaucum phased by Iodide-SAD method | | Descriptor: | Dehydroascorbate reductase, IODIDE ION | | Authors: | Das, B.K, Kumar, A, Manidola, P, Arockiasamy, A. | | Deposit date: | 2016-03-11 | | Release date: | 2016-05-04 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Non-native ligands define the active site of Pennisetum glaucum (L.) R. Br dehydroascorbate reductase
Biochem.Biophys.Res.Commun., 473, 2016
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7EI2
 | | Structure of human NNMT in complex with macrocyclic peptide 8 | | Descriptor: | Nicotinamide N-methyltransferase, macrocyclic peptide 8 | | Authors: | Hayashi, K, Mikamiyama, H, Uehara, S, Yamamoto, S, Cary, D, Nishikawa, J, Ueda, T, Ozasa, H, Mihara, K, Yoshimura, N, Kawai, T, Ono, T, Yamamoto, S, Fumoto, M. | | Deposit date: | 2021-03-30 | | Release date: | 2022-03-30 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.08 Å) | | Cite: | Macrocyclic Peptides as a Novel Class of NNMT Inhibitors: A SAR Study Aimed at Inhibitory Activity in the Cell.
Acs Med.Chem.Lett., 12, 2021
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7T0P
 | | JAK2 JH2 IN COMPLEX WITH JAK315 | | Descriptor: | 4'-{[5-amino-3-(4-sulfamoylanilino)-1H-1,2,4-triazole-1-carbonyl]amino}-4-(benzyloxy)[1,1'-biphenyl]-3-carboxylic acid, GLYCEROL, Tyrosine-protein kinase JAK2 | | Authors: | Ippolito, J.A, Liosi, M.-E, Krimmer, S.G, Schlessinger, J, Jorgensen, W.L. | | Deposit date: | 2021-11-30 | | Release date: | 2022-06-15 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.04 Å) | | Cite: | Insights on JAK2 Modulation by Potent, Selective, and Cell-Permeable Pseudokinase-Domain Ligands.
J.Med.Chem., 65, 2022
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7PWZ
 | | Crystal structure of 14-3-3 sigma in complex with a C-terminal Estrogen Receptoralpha phosphopeptide, stabilised by Pyrrolidone1 derivative 228 | | Descriptor: | 14-3-3 protein sigma, 2-oxidanyl-5-[(2~{R})-4-oxidanyl-5-oxidanylidene-2-(1-oxidanylidene-3~{H}-2-benzofuran-5-yl)-3-(phenylcarbonyl)-2~{H}-pyrrol-1-yl]benzoic acid, C-terminus of Estrogen receptor alpha, ... | | Authors: | Andrei, S.A, Bosica, F, O'Mahony, G, Ottmann, C. | | Deposit date: | 2021-10-07 | | Release date: | 2022-12-21 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Designing Selective Drug-like Molecular Glues for the Glucocorticoid Receptor/14-3-3 Protein-Protein Interaction.
J.Med.Chem., 65, 2022
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7KP5
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7PWT
 | | Crystal structure of 14-3-3 sigma in complex with a C-terminal Estrogen Receptor alpha phosphopeptide, stabilised by pyrrolidone derivative 228 | | Descriptor: | (2~{R})-1-(2-hydroxyphenyl)-2-(4-nitrophenyl)-4-oxidanyl-3-(phenylcarbonyl)-2~{H}-pyrrol-5-one, 14-3-3 protein sigma, C-terminus of Estrogen receptor alpha, ... | | Authors: | Andrei, S.A, Bosica, F, O'Mahony, G, Ottmann, C. | | Deposit date: | 2021-10-07 | | Release date: | 2022-12-21 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.312 Å) | | Cite: | Designing Selective Drug-like Molecular Glues for the Glucocorticoid Receptor/14-3-3 Protein-Protein Interaction.
J.Med.Chem., 65, 2022
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5Y1Q
 | | Crystal structure of Plasmodium falciparum aminopeptidase N in complex with (S)-2-(3-(3-chlorobenzyl)ureido)-N-hydroxy-4-methylpentanamide | | Descriptor: | (2S)-2-[(3-chlorophenyl)methylcarbamoylamino]-4-methyl-N-oxidanyl-pentanamide, M1 family aminopeptidase, MAGNESIUM ION, ... | | Authors: | Marapaka, A.K, Zhang, Y, Addlagatta, A. | | Deposit date: | 2017-07-21 | | Release date: | 2018-08-01 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.14 Å) | | Cite: | Development of peptidomimetic hydroxamates as PfA-M1 and PfA-M17 dual inhibitors: Biological evaluation and structural characterization by cocrystallization
Chin.Chem.Lett., 33, 2022
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