5LF4
 
 | | Human 20S proteasome complex with Delanzomib at 2.0 Angstrom | | Descriptor: | CHLORIDE ION, MAGNESIUM ION, PENTAETHYLENE GLYCOL, ... | | Authors: | Schrader, J, Henneberg, F, Mata, R, Tittmann, K, Schneider, T.R, Stark, H, Bourenkov, G, Chari, A. | | Deposit date: | 2016-06-30 | | Release date: | 2016-08-17 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | The inhibition mechanism of human 20S proteasomes enables next-generation inhibitor design.
Science, 353, 2016
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2SEM
 | | SEM5 SH3 DOMAIN COMPLEXED WITH PEPTOID INHIBITOR | | Descriptor: | PROTEIN (SEX MUSCLE ABNORMAL PROTEIN 5), PROTEIN (SH3 PEPTOID INHIBITOR) | | Authors: | Nguyen, J.T, Turck, C.W, Cohen, F.E, Zuckermann, R.N, Lim, W.A. | | Deposit date: | 1998-11-02 | | Release date: | 1999-01-06 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Exploiting the basis of proline recognition by SH3 and WW domains: design of N-substituted inhibitors.
Science, 282, 1998
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8D6Z
 | | Crystal structure of SARS-CoV-2 spike stem fusion peptide in complex with neutralizing antibody COV91-27 | | Descriptor: | Neutralizing antibody COV91-27 heavy chain, Neutralizing antibody COV91-27 light chain, Spike protein S2 fusion peptide | | Authors: | Lee, C.C.D, Lin, T.H, Yuan, M, Wilson, I.A. | | Deposit date: | 2022-06-06 | | Release date: | 2022-07-27 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Broadly neutralizing antibodies target the coronavirus fusion peptide.
Science, 377, 2022
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5ZRC
 | | Structural insights into the catalysis mechanism of M. smegmatis antimutator protein MutT2 | | Descriptor: | 1,2-ETHANEDIOL, Putative mutator protein MutT2/NUDIX hydrolase | | Authors: | Singh, A, Arif, S.M, Sang, P.B, Varshney, U, Vijayan, M. | | Deposit date: | 2018-04-24 | | Release date: | 2019-04-24 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Structural insights into the specificity and catalytic mechanism of mycobacterial nucleotide pool sanitizing enzyme MutT2.
J.Struct.Biol., 204, 2018
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5LI7
 | | Crystal structure of Mycobacterium tuberculosis CYP126A1 in complex with 1-(3-(1H-imidazol-1-yl)propyl)-3-((3s,5s,7s)-adamantan-1-yl)urea | | Descriptor: | 1-(1-adamantyl)-3-(3-imidazol-1-ylpropyl)urea, PROTOPORPHYRIN IX CONTAINING FE, Putative cytochrome P450 126 | | Authors: | Levy, C, Munro, A.W, Leys, D. | | Deposit date: | 2016-07-14 | | Release date: | 2016-12-21 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | Structural Characterization and Ligand/Inhibitor Identification Provide Functional Insights into the Mycobacterium tuberculosis Cytochrome P450 CYP126A1.
J. Biol. Chem., 292, 2017
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4ZHA
 | | Factor Xa complex with GTC000102 | | Descriptor: | 4-[(3S)-3-({[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl}amino)-2-oxo-2,3-dihydro-1H-pyrrol-1-yl]-3-fluoro-N-methylbenzamide, CALCIUM ION, Coagulation factor X, ... | | Authors: | Convery, M.A. | | Deposit date: | 2015-04-24 | | Release date: | 2016-01-13 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Factor Xa complex with GTC000102
To Be Published
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8DCF
 | | RNA ligase RtcB from Pyrococcus horikoshii in complex with Cu2+ and GTP | | Descriptor: | CHLORIDE ION, COPPER (II) ION, GLYCEROL, ... | | Authors: | Jacewicz, A, Dantuluri, S, Shuman, S. | | Deposit date: | 2022-06-16 | | Release date: | 2022-10-12 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.42 Å) | | Cite: | Structures of RNA ligase RtcB in complexes with divalent cations and GTP.
Rna, 28, 2022
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6WRV
 | | Crystal structure of computationally designed protein 3DS18 in complex with the human Transferrin receptor ectodomain | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, Computationally designed protein 3DS18, ... | | Authors: | Abraham, J, Baker, D, Sahtoe, D.D, Coscia, A, Clark, L, Olal, D. | | Deposit date: | 2020-04-30 | | Release date: | 2021-04-28 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.47 Å) | | Cite: | Transferrin receptor targeting by de novo sheet extension.
Proc.Natl.Acad.Sci.USA, 118, 2021
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8DCD
 | | RNA ligase RtcB from Pyrococcus horikoshii in complex with Zn2+ and GTP | | Descriptor: | CHLORIDE ION, GLYCEROL, GUANOSINE-5'-TRIPHOSPHATE, ... | | Authors: | Jacewicz, A, Dantuluri, S, Shuman, S. | | Deposit date: | 2022-06-16 | | Release date: | 2022-10-12 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.22 Å) | | Cite: | Structures of RNA ligase RtcB in complexes with divalent cations and GTP.
Rna, 28, 2022
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1D43
 | | DNA DODECAMER C-G-C-G-A-A-T-T-C-G-C-G/HOECHST 33258 COMPLEX: 0 DEGREES C, PIPERAZINE UP | | Descriptor: | 2'-(4-HYDROXYPHENYL)-5-(4-METHYL-1-PIPERAZINYL)-2,5'-BI-BENZIMIDAZOLE, DNA (5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3'), MAGNESIUM ION | | Authors: | Quintana, J.R, Lipanov, A.A, Dickerson, R.E. | | Deposit date: | 1991-06-04 | | Release date: | 1992-04-15 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Low-temperature crystallographic analyses of the binding of Hoechst 33258 to the double-helical DNA dodecamer C-G-C-G-A-A-T-T-C-G-C-G.
Biochemistry, 30, 1991
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6O3D
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6HRJ
 | | Apo - YndL | | Descriptor: | CITRATE ANION, SULFATE ION, YndL, ... | | Authors: | Ramaswamy, S, Rasheed, M, Morelli, C, Calvio, C, Sutton, B, Pastore, A. | | Deposit date: | 2018-09-27 | | Release date: | 2018-10-10 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | The structure of PghL hydrolase bound to its substrate poly-gamma-glutamate.
FEBS J., 285, 2018
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8DCA
 | | RNA ligase RtcB from Pyrococcus horikoshii in complex with Co2+ and GTP | | Descriptor: | COBALT (II) ION, GLYCEROL, GUANOSINE-5'-TRIPHOSPHATE, ... | | Authors: | Jacewicz, A, Dantuluri, S, Shuman, S. | | Deposit date: | 2022-06-16 | | Release date: | 2022-10-12 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.43 Å) | | Cite: | Structures of RNA ligase RtcB in complexes with divalent cations and GTP.
Rna, 28, 2022
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6RAU
 | | PostS3_Pmar_lig4_WT | | Descriptor: | ADENOSINE MONOPHOSPHATE, ATP-dependent DNA ligase, DNA (5'-D(*AP*TP*TP*GP*CP*GP*AP*CP*CP*CP*CP*AP*CP*TP*AP*TP*CP*GP*GP*AP*A)-3'), ... | | Authors: | Leiros, H.K.S, Williamson, A. | | Deposit date: | 2019-04-08 | | Release date: | 2019-07-10 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | Structural intermediates of a DNA-ligase complex illuminate the role of the catalytic metal ion and mechanism of phosphodiester bond formation.
Nucleic Acids Res., 47, 2019
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6ZK7
 | | Crystal Structure of human PYROXD1/FAD complex | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, Pyridine nucleotide-disulfide oxidoreductase domain-containing protein 1 | | Authors: | Meinhart, A, Asanovic, I, Martinez, J, Clausen, T. | | Deposit date: | 2020-06-30 | | Release date: | 2021-05-12 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | The oxidoreductase PYROXD1 uses NAD(P) + as an antioxidant to sustain tRNA ligase activity in pre-tRNA splicing and unfolded protein response.
Mol.Cell, 81, 2021
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2N4F
 | | EC-NMR Structure of Arabidopsis thaliana At2g32350 Determined by Combining Evolutionary Couplings (EC) and Sparse NMR Data. Northeast Structural Genomics Consortium target AR3433A | | Descriptor: | uncharacterized protein AR3433A | | Authors: | Tang, Y, Huang, Y.J, Hopf, T.A, Sander, C, Marks, D, Montelione, G.T, Northeast Structural Genomics Consortium (NESG) | | Deposit date: | 2015-06-17 | | Release date: | 2015-07-01 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | Protein structure determination by combining sparse NMR data with evolutionary couplings.
Nat.Methods, 12, 2015
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3NPV
 | | Optimization of the in silico designed Kemp eliminase KE70 by computational design and directed evolution | | Descriptor: | deoxyribose phosphate aldolase | | Authors: | Khersonsky, O, Rothlisberge, D, Wollacott, A.M, Dym, O, Baker, D, Tawfik, D.S, Israel Structural Proteomics Center (ISPC) | | Deposit date: | 2010-06-29 | | Release date: | 2011-02-09 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | Optimization of the in-silico-designed kemp eliminase KE70 by computational design and directed evolution
J.Mol.Biol., 407, 2011
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7LVE
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5ZWH
 | | Covalent bond formation between histidine of Vitamin D receptor (VDR) and a full agonist having an ene-ynone group via conjugate addition reaction | | Descriptor: | (2S)-2-[(1R,3aS,4E,7aR)-7a-methyl-4-[2-[(3R,5R)-4-methylidene-3,5-bis(oxidanyl)cyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]oct-4,6-diene-3-one, (E,2S)-2-[(1R,3aS,4E,7aR)-7a-methyl-4-[2-[(3R,5R)-4-methylidene-3,5-bis(oxidanyl)cyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]oct-6-en-4-yn-3-one, 13-meric peptide from DRIP205 NR2 BOX peptide, ... | | Authors: | Yoshizawa, M, Itoh, T, Anami, Y, Kato, A, Yoshimoto, N, Yamamoto, K. | | Deposit date: | 2018-05-15 | | Release date: | 2018-07-18 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.38 Å) | | Cite: | Identification of the Histidine Residue in Vitamin D Receptor That Covalently Binds to Electrophilic Ligands
J. Med. Chem., 61, 2018
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4BMF
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4BWH
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7Q52
 | | Crystal structure of S/T protein kinase PknG from Mycobacterium tuberculosis in complex with inhibitor L2W | | Descriptor: | 2-azanyl-3-(4-fluorophenyl)carbonyl-indolizine-1-carboxamide, FE (III) ION, SODIUM ION, ... | | Authors: | Defelipe, L.A, Burastero, O, Bento, I, Garcia-Alai, M.M. | | Deposit date: | 2021-11-02 | | Release date: | 2022-06-22 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Cosolvent Sites-Based Discovery of Mycobacterium Tuberculosis Protein Kinase G Inhibitors.
J.Med.Chem., 65, 2022
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8DAX
 | | New insights into the P186 flip and oligomeric state of Staphylococcus aureus exfoliative toxin E: implications for the exfoliative mechanism | | Descriptor: | Exfoliative toxin E | | Authors: | Gismene, C, Nascimento, A.F.Z, Hernandez-Gonzalez, J.E, Santisteban, A.R.N, de Moraes, F.R, Arni, R.K, Mariutti, R.B. | | Deposit date: | 2022-06-14 | | Release date: | 2022-11-02 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.61 Å) | | Cite: | Staphylococcus aureus Exfoliative Toxin E, Oligomeric State and Flip of P186: Implications for Its Action Mechanism.
Int J Mol Sci, 23, 2022
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3E3Q
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6WR0
 | | Human steroidogenic cytochrome P450 17A1 with 3-keto-delta4-abiraterone analog | | Descriptor: | (8alpha)-17-(pyridin-3-yl)androsta-4,16-dien-3-one, CHLORIDE ION, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Petrunak, E.M, Bart, A.G, Scott, E.E. | | Deposit date: | 2020-04-29 | | Release date: | 2021-05-05 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Human cytochrome P450 17A1 structures with metabolites of prostate cancer drug abiraterone reveal substrate-binding plasticity and a second binding site.
J.Biol.Chem., 299, 2023
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