6X4M
 
 | | Human cyclophilin A bound to a series of acylcic and macrocyclic inhibitors: tert-butyl [(2S)-1-{[(3S,17S)-2,16-dioxo-10,15-dioxa-1,21-diazatricyclo[15.3.1.1~5,9~]docosa-5(22),6,8-trien-3-yl]amino}-3-methyl-1-oxobutan-2-yl]carbamate (compound 3) | | Descriptor: | Peptidyl-prolyl cis-trans isomerase A, tert-butyl [(2S)-1-{[(3S,17S)-2,16-dioxo-10,15-dioxa-1,21-diazatricyclo[15.3.1.1~5,9~]docosa-5(22),6,8-trien-3-yl]amino}-3-methyl-1-oxobutan-2-yl]carbamate | | Authors: | Appleby, T.C, Paulsen, J.L, Schmitz, U, Shivakumar, D. | | Deposit date: | 2020-05-22 | | Release date: | 2020-06-24 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Evaluation of Free Energy Calculations for the Prioritization of Macrocycle Synthesis.
J.Chem.Inf.Model., 60, 2020
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6X4Q
 | | Human cyclophilin A bound to a series of acylcic and macrocyclic inhibitors: (2R,5S,11S,14S,18E)-14-cyclobutyl-2,11,17,17-tetramethyl-15-oxa-3,9,12,26,29-pentaazatetracyclo[18.5.3.1~5,9~.0~23,27~]nonacosa-1(25),18,20(28),21,23,26-hexaene-4,10,13,16-tetrone (compound 33) | | Descriptor: | (2R,5S,11S,14S,18E)-14-cyclobutyl-2,11,17,17-tetramethyl-15-oxa-3,9,12,26,29-pentaazatetracyclo[18.5.3.1~5,9~.0~23,27~]nonacosa-1(25),18,20(28),21,23,26-hexaene-4,10,13,16-tetrone, Peptidyl-prolyl cis-trans isomerase A | | Authors: | Appleby, T.C, Paulsen, J.L, Schmitz, U, Shivakumar, D. | | Deposit date: | 2020-05-22 | | Release date: | 2020-06-24 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Evaluation of Free Energy Calculations for the Prioritization of Macrocycle Synthesis.
J.Chem.Inf.Model., 60, 2020
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6X4O
 | | Human cyclophilin A bound to a series of acylcic and macrocyclic inhibitors: (2R,5S,11S,14S,18E)-2,11-dimethyl-14-(propan-2-yl)-3-oxa-9,12,15,21,29-pentaazatetracyclo[18.5.3.1~5,9~.0~23,27~]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone (compound 21) | | Descriptor: | (2R,5S,11S,14S,18E)-2,11-dimethyl-14-(propan-2-yl)-3-oxa-9,12,15,21,29-pentaazatetracyclo[18.5.3.1~5,9~.0~23,27~]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone, Peptidyl-prolyl cis-trans isomerase A | | Authors: | Appleby, T.C, Paulsen, J.L, Schmitz, U, Shivakumar, D. | | Deposit date: | 2020-05-22 | | Release date: | 2020-06-24 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Evaluation of Free Energy Calculations for the Prioritization of Macrocycle Synthesis.
J.Chem.Inf.Model., 60, 2020
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4E2A
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7OXV
 | | Crystal structure of depupylase Dop in the Dop-loop-inserted state | | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, Depupylase, ... | | Authors: | Cui, H. | | Deposit date: | 2021-06-23 | | Release date: | 2021-12-01 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.394 Å) | | Cite: | Structures of prokaryotic ubiquitin-like protein Pup in complex with depupylase Dop reveal the mechanism of catalytic phosphate formation.
Nat Commun, 12, 2021
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5UWB
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7MKR
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7MKS
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4RU1
 | | Crystal structure of carbohydrate transporter ACEI_1806 from Acidothermus cellulolyticus 11B, TARGET EFI-510965, in complex with myo-inositol | | Descriptor: | 1,2,3,4,5,6-HEXAHYDROXY-CYCLOHEXANE, CITRIC ACID, Monosaccharide ABC transporter substrate-binding protein, ... | | Authors: | Patskovsky, Y, Toro, R, Bhosle, R, Al Obaidi, N, Morisco, L.L, Wasserman, S.R, Chamala, S, Attonito, J.D, Scott Glenn, A, Chowdhury, S, Lafleur, J, Hillerich, B, Siede, R.D, Love, J, Whalen, K.L, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI) | | Deposit date: | 2014-11-17 | | Release date: | 2014-12-17 | | Last modified: | 2018-01-24 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Crystal structure of carbohydrate transporter ACEI_1806 from Acidothermus cellulolyticus, TARGET EFI-510965.
To be Published
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3RLB
 | | Crystal structure at 2.0 A of the S-component for thiamin from an ECF-type ABC transporter | | Descriptor: | 3-(4-AMINO-2-METHYL-PYRIMIDIN-5-YLMETHYL)-5-(2-HYDROXY-ETHYL)-4-METHYL-THIAZOL-3-IUM, ThiT, nonyl beta-D-glucopyranoside | | Authors: | Erkens, G.B, Berntsson, R.P.-A, Fulyani, F, Majsnerowska, M, Vujicic-Zagar, A, ter Beek, J, Poolman, B, Slotboom, D.J. | | Deposit date: | 2011-04-19 | | Release date: | 2011-06-29 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | The structural basis of modularity in ECF-type ABC transporters.
Nat.Struct.Mol.Biol., 18, 2011
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4CLM
 | | Structure of Salmonella typhi type I dehydroquinase irreversibly inhibited with a 1,3,4-trihydroxyciclohexane-1-carboxylic acid derivative | | Descriptor: | (1~{S},3~{S},4~{R},5~{R})-3-methyl-1,4,5-tris(hydroxyl)cyclohexane-1-carboxylic acid, 3-DEHYDROQUINATE DEHYDRATASE, CHLORIDE ION, ... | | Authors: | Otero, J.M, Llamas-Saiz, A.L, Tizon, L, Maneiro, M, Lence, E, Poza, S, Lamb, H, Hawkins, A.R, Blanco, B, Sedes, A, Peon, A, Gonzalez-Bello, C, van Raaij, M.J. | | Deposit date: | 2014-01-15 | | Release date: | 2014-11-05 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Irreversible covalent modification of type I dehydroquinase with a stable Schiff base.
Org. Biomol. Chem., 13, 2015
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4Z9Q
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3VB8
 | | Crystal Structure of Engineered Protein, Northeast Structural Genomics Consortium Target OR43 | | Descriptor: | Engineered protein, SULFATE ION | | Authors: | Seetharaman, J, Su, M, Procko, E, Baker, D, Ciccosanti, C, Sahdev, S, Xiao, R, Everett, J.K, Acton, T.B, Montelione, G.T, Hunt, J.F, Tong, L, Northeast Structural Genomics Consortium (NESG) | | Deposit date: | 2011-12-31 | | Release date: | 2012-06-06 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Computational design of a protein-based enzyme inhibitor.
J.Mol.Biol., 425, 2013
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1ACB
 | | CRYSTAL AND MOLECULAR STRUCTURE OF THE BOVINE ALPHA-CHYMOTRYPSIN-EGLIN C COMPLEX AT 2.0 ANGSTROMS RESOLUTION | | Descriptor: | ALPHA-CHYMOTRYPSIN, Eglin C | | Authors: | Bolognesi, M, Frigerio, F, Coda, A, Pugliese, L, Lionetti, C, Menegatti, E, Amiconi, G, Schnebli, H.P, Ascenzi, P. | | Deposit date: | 1991-11-08 | | Release date: | 1993-10-31 | | Last modified: | 2017-11-29 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal and molecular structure of the bovine alpha-chymotrypsin-eglin c complex at 2.0 A resolution.
J.Mol.Biol., 225, 1992
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6CB1
 | | Yeast nucleolar pre-60S ribosomal subunit (state 3) | | Descriptor: | 35S pre-ribosomal RNA miscRNA, 5.8S rRNA, 60S ribosomal protein L13-A, ... | | Authors: | Sanghai, Z.A, Miller, L, Barandun, J, Hunziker, M, Chaker-Margot, M, Klinge, S. | | Deposit date: | 2018-02-01 | | Release date: | 2018-03-14 | | Last modified: | 2024-03-13 | | Method: | ELECTRON MICROSCOPY (4.6 Å) | | Cite: | Modular assembly of the nucleolar pre-60S ribosomal subunit.
Nature, 556, 2018
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3E11
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1CSE
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3F0T
 | | Crystal structure of thymidine kinase from Herpes simplex virus type 1 in complex with N-methyl-DHBT | | Descriptor: | N-Methyl-6-(1,3-dihydroxy-isobutyl)thymine, SULFATE ION, Thymidine kinase | | Authors: | Pernot, L, Perozzo, R, Westermaier, Y, Martic, M, Ametamey, S, Scapozza, L. | | Deposit date: | 2008-10-26 | | Release date: | 2009-11-03 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Synthesis, crystal structure, and in vitro biological evaluation of C-6 pyrimidine derivatives: new lead structures for monitoring gene expression in vivo.
Nucleosides Nucleotides Nucleic Acids, 30, 2011
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8D2P
 | | Structure of Acidothermus cellulolyticus Cas9 ternary complex (Target bound) | | Descriptor: | CRISPR-associated endonuclease, Csn1 family, DNA target strand (5'-D(P*CP*CP*AP*GP*GP*AP*TP*CP*TP*TP*GP*CP*CP*AP*TP*CP*CP*TP*AP*CP*CP*TP*CP*T)-3'), ... | | Authors: | Rai, J, Das, A, Li, H. | | Deposit date: | 2022-05-30 | | Release date: | 2023-12-20 | | Last modified: | 2024-05-01 | | Method: | ELECTRON MICROSCOPY (2.78 Å) | | Cite: | Coupled catalytic states and the role of metal coordination in Cas9.
Nat Catal, 6, 2023
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8D2N
 | | Structure of Acidothermus cellulolyticus Cas9 ternary complex (Pre-cleavage) | | Descriptor: | CRISPR-associated endonuclease, Csn1 family, DNA non-target strand (5'-D(P*TP*AP*CP*AP*CP*CP*AP*AP*GP*CP*T)-3'), ... | | Authors: | Rai, J, Das, A, Li, H. | | Deposit date: | 2022-05-30 | | Release date: | 2023-12-20 | | Last modified: | 2024-05-01 | | Method: | ELECTRON MICROSCOPY (2.88 Å) | | Cite: | Coupled catalytic states and the role of metal coordination in Cas9.
Nat Catal, 6, 2023
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8D2K
 | | Structure of Acidothermus cellulolyticus Cas9 ternary complex (Cleavage Intermediate 2) | | Descriptor: | CRISPR-associated endonuclease, Csn1 family, DNA non-target strand (5'-D(P*AP*GP*A)-3'), ... | | Authors: | Rai, J, Das, A, Li, H. | | Deposit date: | 2022-05-30 | | Release date: | 2023-12-20 | | Last modified: | 2024-05-01 | | Method: | ELECTRON MICROSCOPY (2.43 Å) | | Cite: | Coupled catalytic states and the role of metal coordination in Cas9.
Nat Catal, 6, 2023
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8D2O
 | | Structure of Acidothermus cellulolyticus Cas9 ternary complex (Post-cleavage 2) | | Descriptor: | CRISPR-associated endonuclease, Csn1 family, DNA non-target strand (5'-D(P*AP*TP*AP*CP*AP*CP*CP*AP*AP*GP*CP*T)-3'), ... | | Authors: | Rai, J, Das, A, Li, H. | | Deposit date: | 2022-05-30 | | Release date: | 2023-12-20 | | Last modified: | 2024-05-01 | | Method: | ELECTRON MICROSCOPY (2.66 Å) | | Cite: | Coupled catalytic states and the role of metal coordination in Cas9.
Nat Catal, 6, 2023
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8D2L
 | | Structure of Acidothermus cellulolyticus Cas9 ternary complex (Cleavage Intermediate 1) | | Descriptor: | CRISPR-associated endonuclease, Csn1 family, DNA non-target strand (5'-D(P*AP*GP*A)-3'), ... | | Authors: | Rai, J, Das, A, Li, H. | | Deposit date: | 2022-05-30 | | Release date: | 2023-12-20 | | Last modified: | 2024-05-01 | | Method: | ELECTRON MICROSCOPY (2.21 Å) | | Cite: | Coupled catalytic states and the role of metal coordination in Cas9.
Nat Catal, 6, 2023
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8D2Q
 | | Structure of Acidothermus cellulolyticus Cas9 ternary complex (Post-cleavage 1) | | Descriptor: | CRISPR-associated endonuclease, Csn1 family, DNA non-target strand (5'-D(P*AP*TP*AP*CP*AP*CP*CP*AP*AP*GP*CP*T)-3'), ... | | Authors: | Rai, J, Das, A, Li, H. | | Deposit date: | 2022-05-30 | | Release date: | 2023-12-20 | | Last modified: | 2024-05-01 | | Method: | ELECTRON MICROSCOPY (2.58 Å) | | Cite: | Coupled catalytic states and the role of metal coordination in Cas9.
Nat Catal, 6, 2023
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3LMO
 | | Crystal Structure of specialized acyl carrier protein (RPA2022) from Rhodopseudomonas palustris, Northeast Structural Genomics Consortium Target RpR324 | | Descriptor: | Specialized acyl carrier protein | | Authors: | Forouhar, F, Rossi, P, Lew, S, Seetharaman, J, Mao, M, Xiao, R, Ciccosanti, C, Wang, H, Everett, J.K, Nair, R, Acton, T.B, Rost, B, Montelione, G.T, Tong, L, Hunt, J.F, Northeast Structural Genomics Consortium (NESG) | | Deposit date: | 2010-01-31 | | Release date: | 2010-02-16 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure of a specialized acyl carrier protein essential for lipid A biosynthesis with very long-chain fatty acids in open and closed conformations.
Biochemistry, 51, 2012
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