8E9S
| Crystal structure of E. coli aspartate aminotransferase mutant VFCS bound to maleic acid at 278 K | Descriptor: | Aspartate aminotransferase, MALEIC ACID, PYRIDOXAL-5'-PHOSPHATE | Authors: | Chica, R.A, St-Jacques, A.D, Rodriguez, J.M, Thompson, M.C. | Deposit date: | 2022-08-26 | Release date: | 2022-10-05 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Computational remodeling of an enzyme conformational landscape for altered substrate selectivity. Nat Commun, 14, 2023
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8E9Q
| Crystal structure of E. coli aspartate aminotransferase mutant HEX bound to maleic acid at 278 K | Descriptor: | Aspartate aminotransferase, MALEIC ACID, PYRIDOXAL-5'-PHOSPHATE | Authors: | Chica, R.A, St-Jacques, A.D, Rodriguez, J.M, Thompson, M.C. | Deposit date: | 2022-08-26 | Release date: | 2022-10-05 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Computational remodeling of an enzyme conformational landscape for altered substrate selectivity. Nat Commun, 14, 2023
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8E9V
| Crystal structure of E. coli aspartate aminotransferase mutant VFIT in the ligand-free form at 303 K | Descriptor: | Aspartate aminotransferase, PYRIDOXAL-5'-PHOSPHATE, SULFATE ION | Authors: | Chica, R.A, St-Jacques, A.D, Rodriguez, J.M, Thompson, M.C. | Deposit date: | 2022-08-26 | Release date: | 2022-10-05 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | Computational remodeling of an enzyme conformational landscape for altered substrate selectivity. Nat Commun, 14, 2023
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8E9J
| Crystal structure of E. coli aspartate aminotransferase mutant HEX in the ligand-free form at 278 K | Descriptor: | Aspartate aminotransferase, PYRIDOXAL-5'-PHOSPHATE, SULFATE ION | Authors: | Chica, R.A, St-Jacques, A.D, Rodriguez, J.M, Thompson, M.C. | Deposit date: | 2022-08-26 | Release date: | 2022-11-02 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.09 Å) | Cite: | Computational remodeling of an enzyme conformational landscape for altered substrate selectivity. Nat Commun, 14, 2023
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8E9P
| Crystal structure of wild-type E. coli aspartate aminotransferase in the ligand-free form at 278 K | Descriptor: | Aspartate aminotransferase, PYRIDOXAL-5'-PHOSPHATE, SULFATE ION | Authors: | Chica, R.A, St-Jacques, A.D, Rodriguez, J.M, Thompson, M.C. | Deposit date: | 2022-08-26 | Release date: | 2022-11-02 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.08 Å) | Cite: | Computational remodeling of an enzyme conformational landscape for altered substrate selectivity. Nat Commun, 14, 2023
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8E9C
| Crystal structure of E. coli aspartate aminotransferase mutant AIFS in the ligand-free form at 100 K | Descriptor: | Aspartate aminotransferase, PYRIDOXAL-5'-PHOSPHATE, SULFATE ION | Authors: | Chica, R.A, St-Jacques, A.D, Rodriguez, J.M, Thompson, M.C. | Deposit date: | 2022-08-26 | Release date: | 2022-11-02 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.18 Å) | Cite: | Computational remodeling of an enzyme conformational landscape for altered substrate selectivity. Nat Commun, 14, 2023
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8E9D
| Crystal structure of E. coli aspartate aminotransferase mutant AIFS bound to maleic acid at 100 K | Descriptor: | Aspartate aminotransferase, MALEIC ACID, PYRIDOXAL-5'-PHOSPHATE | Authors: | Chica, R.A, St-Jacques, A.D, Rodriguez, J.M, Thompson, M.C. | Deposit date: | 2022-08-26 | Release date: | 2022-11-02 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.37 Å) | Cite: | Computational remodeling of an enzyme conformational landscape for altered substrate selectivity. Nat Commun, 14, 2023
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8E9U
| Crystal structure of E. coli aspartate aminotransferase mutant HEX in the ligand-free form at 303 K | Descriptor: | Aspartate aminotransferase, PYRIDOXAL-5'-PHOSPHATE, SULFATE ION | Authors: | Chica, R.A, St-Jacques, A.D, Rodriguez, J.M, Thompson, M.C. | Deposit date: | 2022-08-26 | Release date: | 2022-11-09 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Computational remodeling of an enzyme conformational landscape for altered substrate selectivity. Nat Commun, 14, 2023
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8E3N
| Crystal structure of pregnane X receptor ligand binding domain complexed with rifamycin S | Descriptor: | Nuclear receptor subfamily 1 group I member 2, Rifamycin S | Authors: | Huber, A.D, Poudel, S, Seetharaman, J, Miller, D.J, Lin, W, Chen, T. | Deposit date: | 2022-08-17 | Release date: | 2023-03-15 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Structure-guided approach to modulate small molecule binding to a promiscuous ligand-activated protein. Proc.Natl.Acad.Sci.USA, 120, 2023
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8E72
| Treponema lecithinolyticum beta-glucuronidase in complex with a ciprofloxacin-glucuronide conjugate | Descriptor: | 3-carboxy-1-cyclopropyl-6-fluoro-7-(4-beta-D-glucopyranuronosyl-3,4-dihydropyrazin-1(2H)-yl)-4-oxo-1,4-dihydroquinoline, Glycosyl hydrolase family 2, TIM barrel domain protein, ... | Authors: | Lietzan, A.D, Redinbo, M.R. | Deposit date: | 2022-08-23 | Release date: | 2023-06-21 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Microbial beta-glucuronidases drive human periodontal disease etiology. Sci Adv, 9, 2023
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8F5Y
| Crystal structure of pregnane X receptor ligand binding domain complexed with JQ1 | Descriptor: | (6S)-6-(2-tert-butoxy-2-oxoethyl)-4-(4-chlorophenyl)-2,3,9-trimethyl-6,7-dihydrothieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-10-ium, Nuclear receptor coactivator 1, Nuclear receptor subfamily 1 group I member 2 | Authors: | Huber, A.D, Poudel, S, Seetharaman, J, Miller, D.J, Chen, T. | Deposit date: | 2022-11-15 | Release date: | 2024-02-21 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | A bromodomain-independent mechanism of gene regulation by the BET inhibitor JQ1: direct activation of nuclear receptor PXR. Nucleic Acids Res., 52, 2024
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8EQZ
| Crystal structure of pregnane X receptor ligand binding domain complexed with T0901317 analog T0-C6 | Descriptor: | N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-hexylbenzenesulfonamide, Nuclear receptor subfamily 1 group I member 2 | Authors: | Huber, A.D, Poudel, S, Seetharaman, J, Miller, D.J, Lin, W, Li, Y, Chen, T. | Deposit date: | 2022-10-11 | Release date: | 2023-03-15 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.37 Å) | Cite: | Structure-guided approach to modulate small molecule binding to a promiscuous ligand-activated protein. Proc.Natl.Acad.Sci.USA, 120, 2023
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8EFY
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8EFV
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6BIC
| 2.25 A resolution structure of Norovirus 3CL protease in complex with a triazole-based macrocyclic inhibitor | Descriptor: | (phenylmethyl) ~{N}-[(9~{S},12~{S},15~{S})-9-(hydroxymethyl)-12-(2-methylpropyl)-6,11,14-tris(oxidanylidene)-1,5,10,13,18,19-hexazabicyclo[15.2.1]icosa-17(20),18-dien-15-yl]carbamate, 3C-like protease | Authors: | Lovell, S, Battaile, K.P, Mehzabeen, N, Kankanamalage, A.C.G, Weerawarna, P.M, Rathnayake, A.D, Kim, Y, Chang, K.O, Groutas, W.C. | Deposit date: | 2017-11-01 | Release date: | 2018-11-07 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Putative structural rearrangements associated with the interaction of macrocyclic inhibitors with norovirus 3CL protease. Proteins, 87, 2019
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6BIB
| 1.95 A resolution structure of Norovirus 3CL protease in complex with a triazole-based macrocyclic inhibitor | Descriptor: | 3C-like protease, benzyl [(9S,12S,15S)-12-(cyclohexylmethyl)-9-(hydroxymethyl)-6,11,14-trioxo-1,5,10,13,18,19-hexaazabicyclo[15.2.1]icosa-17(20),18-dien-15-yl]carbamate | Authors: | Lovell, S, Battaile, K.P, Mehzabeen, N, Kankanamalage, A.C.G, Weerawarna, P.M, Rathnayake, A.D, Kim, Y, Chang, K.O, Groutas, W.C. | Deposit date: | 2017-11-01 | Release date: | 2018-11-07 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Putative structural rearrangements associated with the interaction of macrocyclic inhibitors with norovirus 3CL protease. Proteins, 87, 2019
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6CC9
| NMR data-driven model of GTPase KRas-GMPPNP:Cmpd2 complex tethered to a nanodisc | Descriptor: | (2R,4S)-4-[(5-bromo-1H-indole-3-carbonyl)amino]-2-[(4-chlorophenyl)methyl]piperidin-1-ium, 1,2-DIOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, Apolipoprotein A-I, ... | Authors: | Fang, Z, Marshall, C.B, Nishikawa, T, Gossert, A.D, Jansen, J.M, Jahnke, W, Ikura, M. | Deposit date: | 2018-02-06 | Release date: | 2018-09-05 | Last modified: | 2024-05-01 | Method: | SOLUTION NMR | Cite: | Inhibition of K-RAS4B by a Unique Mechanism of Action: Stabilizing Membrane-Dependent Occlusion of the Effector-Binding Site. Cell Chem Biol, 25, 2018
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5CNQ
| Crystal structure of the Holliday junction-resolving enzyme GEN1 (WT) in complex with product DNA, Mg2+ and Mn2+ ions | Descriptor: | DNA (5'-D(*TP*GP*AP*GP*CP*GP*GP*TP*GP*GP*TP*TP*GP*GP*T)-3'), MANGANESE (II) ION, Nuclease-like protein, ... | Authors: | Liu, Y.J, Freeman, A.D.J, Declais, A.C, Wilson, T.J, Gartner, A, Lilley, D.M.J. | Deposit date: | 2015-07-17 | Release date: | 2015-12-30 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.602 Å) | Cite: | Crystal Structure of a Eukaryotic GEN1 Resolving Enzyme Bound to DNA. Cell Rep, 13, 2015
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6BI8
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5CO8
| Crystal structure of the Holliday junction-resolving enzyme GEN1 (WT) in complex with product DNA and Mg2+ ion | Descriptor: | DNA (31-MER), DNA (5'-D(*AP*GP*AP*CP*TP*GP*CP*AP*GP*TP*TP*GP*AP*GP*TP*C)-3'), DNA (5'-D(*TP*GP*AP*GP*CP*GP*GP*TP*GP*GP*TP*TP*GP*GP*A)-3'), ... | Authors: | Liu, Y.J, Freeman, A.D.J, Declais, A.C, Wilson, T.J, Gartner, A, Lilley, D.M.J. | Deposit date: | 2015-07-20 | Release date: | 2016-01-13 | Last modified: | 2018-11-21 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Crystal Structure of a Eukaryotic GEN1 Resolving Enzyme Bound to DNA. Cell Rep, 13, 2015
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6CF2
| Crystal structure of HIV-1 Rev (residues 1-93)-RNA aptamer complex | Descriptor: | Anti-Rev Antibody, heavy chain, light chain, ... | Authors: | Eren, E, Dearborn, A.D, Wingfield, P.T. | Deposit date: | 2018-02-13 | Release date: | 2018-07-25 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Structure of an RNA Aptamer that Can Inhibit HIV-1 by Blocking Rev-Cognate RNA (RRE) Binding and Rev-Rev Association. Structure, 26, 2018
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6BSK
| Human PIM1 kinase in complex with compound 12b | Descriptor: | 1,2-ETHANEDIOL, 4-{6-[6-(propan-2-ylamino)-1H-indazol-1-yl]pyrazin-2-yl}benzoic acid, SULFATE ION, ... | Authors: | Ferguson, A.D. | Deposit date: | 2017-12-03 | Release date: | 2018-03-21 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.573 Å) | Cite: | Discovery of 2,6-disubstituted pyrazine derivatives as inhibitors of CK2 and PIM kinases. Bioorg. Med. Chem. Lett., 28, 2018
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6CCX
| NMR data-driven model of GTPase KRas-GMPPNP:Cmpd2 complex tethered to a nanodisc | Descriptor: | (2R,4S)-4-[(5-bromo-1H-indole-3-carbonyl)amino]-2-[(4-chlorophenyl)methyl]piperidin-1-ium, 1,2-DIOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, Apolipoprotein A-I, ... | Authors: | Fang, Z, Marshall, C.B, Nishikawa, T, Gossert, A.D, Jansen, J.M, Jahnke, W, Ikura, M. | Deposit date: | 2018-02-07 | Release date: | 2018-09-05 | Last modified: | 2024-05-15 | Method: | SOLUTION NMR | Cite: | Inhibition of K-RAS4B by a Unique Mechanism of Action: Stabilizing Membrane-Dependent Occlusion of the Effector-Binding Site. Cell Chem Biol, 25, 2018
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6CCH
| NMR data-driven model of GTPase KRas-GMPPNP tethered to a nanodisc (E3 state) | Descriptor: | 1,2-DIOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, Apolipoprotein A-I, GTPase KRas, ... | Authors: | Fang, Z, Marshall, C.B, Nishikawa, T, Gossert, A.D, Jansen, J.M, Jahnke, W, Ikura, M. | Deposit date: | 2018-02-07 | Release date: | 2018-08-29 | Last modified: | 2024-05-15 | Method: | SOLUTION NMR | Cite: | Inhibition of K-RAS4B by a Unique Mechanism of Action: Stabilizing Membrane-Dependent Occlusion of the Effector-Binding Site. Cell Chem Biol, 25, 2018
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6C22
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