8E4F
 
 | | Crystal structure of dihydrofolate reductase (DHFR) from the filarial nematode W. bancrofti in complex with NADPH and folate | | Descriptor: | Dihydrofolate reductase, FOLIC ACID, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | Lange, K, Frey, K.M, Goodey, N.M. | | Deposit date: | 2022-08-18 | | Release date: | 2023-05-10 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.47 Å) | | Cite: | Crystal structure of dihydrofolate reductase from the filarial nematode W. bancrofti in complex with NADPH and folate.
Plos Negl Trop Dis, 17, 2023
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6F02
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8DX3
 | | HIV-1 reverse transcriptase/rilpivirine with bound fragment 3-bromobenzylamine in the thumb subdomain | | Descriptor: | 1,2-ETHANEDIOL, 1-(3-bromophenyl)methanamine, 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, ... | | Authors: | Chopra, A, Ruiz, F.X, Bauman, J.D, Arnold, E. | | Deposit date: | 2022-08-02 | | Release date: | 2023-05-31 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.06 Å) | | Cite: | Halo Library, a Tool for Rapid Identification of Ligand Binding Sites on Proteins Using Crystallographic Fragment Screening.
J.Med.Chem., 66, 2023
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6WNU
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8DXE
 | | HIV-1 reverse transcriptase/rilpivirine with bound fragment 2-amino-6-fluorobenzonitrile at the NNRTI adjacent site | | Descriptor: | 1,2-ETHANEDIOL, 2-amino-6-fluorobenzonitrile, 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, ... | | Authors: | Chopra, A, Ruiz, F.X, Bauman, J.D, Arnold, E. | | Deposit date: | 2022-08-02 | | Release date: | 2023-05-31 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Halo Library, a Tool for Rapid Identification of Ligand Binding Sites on Proteins Using Crystallographic Fragment Screening.
J.Med.Chem., 66, 2023
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6WNI
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8EBZ
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8DXJ
 | | HIV-1 reverse transcriptase/rilpivirine with bound fragment 1-N-methyl-4-(trifluoromethyl)benzene-1,2-diamine at the NNRTI adjacent site | | Descriptor: | 1,2-ETHANEDIOL, 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, DIMETHYL SULFOXIDE, ... | | Authors: | Chopra, A, Ruiz, F.X, Bauman, J.D, Arnold, E. | | Deposit date: | 2022-08-02 | | Release date: | 2023-05-31 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Halo Library, a Tool for Rapid Identification of Ligand Binding Sites on Proteins Using Crystallographic Fragment Screening.
J.Med.Chem., 66, 2023
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8DL5
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8DQ2
 | | X-ray crystal structure of Hansschlegelia quercus lanmodulin (LanM) with lanthanum (III) bound at pH 7 | | Descriptor: | CITRIC ACID, EF-hand domain-containing protein, LANTHANUM (III) ION, ... | | Authors: | Jung, J.J, Lin, C.-Y, Boal, A.K. | | Deposit date: | 2022-07-18 | | Release date: | 2023-06-07 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Enhanced rare-earth separation with a metal-sensitive lanmodulin dimer.
Nature, 618, 2023
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7P1C
 | | Crystal structure of E.coli BamA beta-barrel in complex with darobactin B | | Descriptor: | (HYDROXYETHYLOXY)TRI(ETHYLOXY)OCTANE, Outer membrane protein assembly factor BamA, TRP-ASN-UX8-THR-LYS-ARG-PHE | | Authors: | Jakob, R.P, Modaresi, S.M, Hiller, S, Maier, T. | | Deposit date: | 2021-07-01 | | Release date: | 2022-04-06 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Mutasynthetic Production and Antimicrobial Characterization of Darobactin Analogs.
Microbiol Spectr, 9, 2021
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6F2T
 | | Crystal structure of ectonucleotide phosphodiesterase/pyrophosphatase-3 (NPP3) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | | Authors: | Dohler, C, Zebisch, M, Strater, N. | | Deposit date: | 2017-11-27 | | Release date: | 2018-08-01 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Crystal structure and substrate binding mode of ectonucleotide phosphodiesterase/pyrophosphatase-3 (NPP3).
Sci Rep, 8, 2018
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6P9U
 | | Crystal structure of human thrombin mutant W215A | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Prothrombin, ZINC ION | | Authors: | Pelc, L.A, Koester, S.K, Chen, Z, Di Cera, E. | | Deposit date: | 2019-06-10 | | Release date: | 2019-09-04 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (3.3 Å) | | Cite: | Residues W215, E217 and E192 control the allosteric E*-E equilibrium of thrombin.
Sci Rep, 9, 2019
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7OTB
 | | Ruthenium polypridyl complex bound to a unimolecular chair-form G-quadruplex | | Descriptor: | BARIUM ION, DNA (5'-D(*GP*GP*GP*TP*TP*AP*GP*GP*GP*TP*TP*AP*GP*GP*GP*TP*TP*TP*GP*GP*G)-3'), POTASSIUM ION, ... | | Authors: | McQuaid, K.T, Cardin, C.J, Hall, J.P, Paterson, N.G, Baumgaertner, L. | | Deposit date: | 2021-06-09 | | Release date: | 2022-04-06 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Ruthenium Polypyridyl Complex Bound to a Unimolecular Chair-Form G-Quadruplex.
J.Am.Chem.Soc., 144, 2022
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6PLL
 | | Crystal structure of the ZIG-8 IG1 homodimer | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, SULFATE ION, Zwei Ig domain protein zig-8 | | Authors: | Cheng, S, Ozkan, E. | | Deposit date: | 2019-07-01 | | Release date: | 2020-07-08 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.693 Å) | | Cite: | Family of neural wiring receptors in bilaterians defined by phylogenetic, biochemical, and structural evidence.
Proc. Natl. Acad. Sci. U.S.A., 116, 2019
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7ABV
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6PA8
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8E7Q
 | | Crystal Structure of FosB from Bacillus cereus with Zinc and 2-Phosphonopropionic acid | | Descriptor: | (2S)-2-phosphonopropanoic acid, FORMIC ACID, MAGNESIUM ION, ... | | Authors: | Travis, S, Tsodikov, O.V, Garneau-Tsodikova, S, Thompson, M.K. | | Deposit date: | 2022-08-24 | | Release date: | 2023-06-14 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Identification and analysis of small molecule inhibitors of FosB from Staphylococcus aureus.
Rsc Med Chem, 14, 2023
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6WTR
 | | Structure of Human pir-miRNA-300 Apical Loop Fused to the YdaO Riboswitch Scaffold | | Descriptor: | (2R,3R,3aS,5R,7aR,9R,10R,10aS,12R,14aR)-2,9-bis(6-amino-9H-purin-9-yl)octahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8 ]tetraoxadiphosphacyclododecine-3,5,10,12-tetrol 5,12-dioxide, MAGNESIUM ION, POTASSIUM ION, ... | | Authors: | Shoffner, G.M, Peng, Z, Guo, F. | | Deposit date: | 2020-05-03 | | Release date: | 2021-05-05 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (3.082 Å) | | Cite: | Structures of microRNA-precursor apical junctions and loops revealed by scaffold-directed crystallography: importance of non-canonical base pairs in processing
To Be Published
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8E7R
 | | Crystal Structure of FosB from Bacillus cereus with Zinc and Phosphonoacetate | | Descriptor: | FORMIC ACID, MAGNESIUM ION, Metallothiol transferase FosB, ... | | Authors: | Travis, S, Tsodikov, O.V, Garneau-Tsodikova, S, Thompson, M.K. | | Deposit date: | 2022-08-24 | | Release date: | 2023-06-14 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.975 Å) | | Cite: | Identification and analysis of small molecule inhibitors of FosB from Staphylococcus aureus.
Rsc Med Chem, 14, 2023
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8DML
 | | Vibrio parahaemolyticus VtrA/VtrC complex bound to the bile salt chenodeoxycholate | | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, CHENODEOXYCHOLIC ACID, ... | | Authors: | Tomchick, D.R, Orth, K, Zou, A.J. | | Deposit date: | 2022-07-08 | | Release date: | 2023-06-14 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.08 Å) | | Cite: | Molecular determinants for differential activation of the bile acid receptor from the pathogen Vibrio parahaemolyticus.
J.Biol.Chem., 299, 2023
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8DYJ
 | | Crystal structure of human methylmalonyl-CoA mutase in complex with ADP and cob(II)alamin | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, COBALAMIN, Methylmalonyl-CoA mutase, ... | | Authors: | Mascarenhas, R.N, Gouda, H, Banerjee, R. | | Deposit date: | 2022-08-04 | | Release date: | 2023-07-12 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Bivalent molecular mimicry by ADP protects metal redox state and promotes coenzyme B 12 repair.
Proc.Natl.Acad.Sci.USA, 120, 2023
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8E7P
 | | Staphylococcus aureus ClpP in complex with compound 3421 | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, (5R,6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[(naphthalen-1-yl)methyl]-4,7-dioxohexahydro-2H-pyrazino[1,2-a]pyrimidine-1(6H)-carboxamide, ATP-dependent Clp protease proteolytic subunit | | Authors: | Lee, R.E, Griffith, E.C. | | Deposit date: | 2022-08-24 | | Release date: | 2023-07-05 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.68 Å) | | Cite: | Development of a high throughput and site specific, fluorescent polarization assay to screen for activators of Caseinolytic Protease P leads to the discovery of synthetically tractable new activator class
To Be Published
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1ETH
 | | TRIACYLGLYCEROL LIPASE/COLIPASE COMPLEX | | Descriptor: | (HYDROXYETHYLOXY)TRI(ETHYLOXY)OCTANE, BETA-MERCAPTOETHANOL, CALCIUM ION, ... | | Authors: | Hermoso, J, Pignol, D, Kerfelec, B, Crenon, I, Chapus, C, Fontecilla-Camps, J.C. | | Deposit date: | 1995-09-13 | | Release date: | 1996-12-07 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Lipase activation by nonionic detergents. The crystal structure of the porcine lipase-colipase-tetraethylene glycol monooctyl ether complex.
J.Biol.Chem., 271, 1996
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6ZR6
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