7WET
 
 | | Crystal structure of Peroxiredoxin I in complex with the inhibitor Cela | | Descriptor: | (2R,4aS,6aS,12bR,14aS,14bR)-10-hydroxy-2,4a,6a,9,12b,14a-hexamethyl-11-oxo-1,2,3,4,4a,5,6,6a,11,12b,13,14,14a,14b-tetradecahydropicene-2-carboxylic acid, Peroxiredoxin-1 | | Authors: | Zhang, H, Luo, C. | | Deposit date: | 2021-12-24 | | Release date: | 2022-12-28 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.76 Å) | | Cite: | Celastrol suppresses colorectal cancer via covalent targeting peroxiredoxin 1.
Signal Transduct Target Ther, 8, 2023
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7OLV
 | | MerTK kinase domain with type 1.5 inhibitor containing a di-methyl, cyano pyrazole group | | Descriptor: | 4-[4-[5-[imidazo[1,2-a]pyridin-6-ylmethyl(methyl)amino]-1,3,4-oxadiazol-2-yl]-3-methyl-phenyl]-2,5-dimethyl-pyrazole-3-carbonitrile, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Pflug, A, Schimpl, M, McCoull, W, Nissink, J.W.M, Winter-Holt, J. | | Deposit date: | 2021-05-20 | | Release date: | 2021-09-15 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.13 Å) | | Cite: | Optimization of an Imidazo[1,2- a ]pyridine Series to Afford Highly Selective Type I1/2 Dual Mer/Axl Kinase Inhibitors with In Vivo Efficacy.
J.Med.Chem., 64, 2021
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6MV9
 | | X-ray crystal structure of Bacillus subtilis ribonucleotide reductase NrdE alpha subunit with TTP and ADP | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, Ribonucleoside-diphosphate reductase, ... | | Authors: | Thomas, W.C, Brooks, F.P, Bacik, J.P, Ando, N. | | Deposit date: | 2018-10-24 | | Release date: | 2019-06-19 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.95 Å) | | Cite: | Convergent allostery in ribonucleotide reductase.
Nat Commun, 10, 2019
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5AB5
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7WDG
 | | Crystal structure of the P450 BM3 heme domain mutant F87L in complex with N-imidazolyl-hexanoyl-L-phenylalanine, phenol and hydroxylamine | | Descriptor: | (2S)-2-(6-imidazol-1-ylhexanoylamino)-3-phenyl-propanoic acid, Bifunctional cytochrome P450/NADPH--P450 reductase, HYDROXYAMINE, ... | | Authors: | Jiang, Y, Dong, S, Feng, Y, Cong, Z. | | Deposit date: | 2021-12-21 | | Release date: | 2022-12-28 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.07 Å) | | Cite: | Engineering Cytochrome P450BM3 Enzymes for Direct Nitration of Unsaturated Hydrocarbons.
Angew.Chem.Int.Ed.Engl., 62, 2023
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8PWX
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6V9T
 | | Tudor domain of TDRD3 in complex with a small molecule | | Descriptor: | 4-methyl-2,3,4,5,6,7-hexahydrodicyclopenta[b,e]pyridin-8(1H)-imine, Tudor domain-containing protein 3, UNKNOWN ATOM OR ION | | Authors: | Li, W, Tempel, W, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Min, J, Structural Genomics Consortium (SGC) | | Deposit date: | 2019-12-16 | | Release date: | 2019-12-25 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.154 Å) | | Cite: | A small molecule antagonist of SMN disrupts the interaction between SMN and RNAP II.
Nat Commun, 13, 2022
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7WDT
 | | 6-sulfo-beta-D-N-acetylglucosaminidase from Bifidobacterium bifidum in complex with GlcNAc-6S | | Descriptor: | 2-acetamido-2-deoxy-6-O-sulfo-alpha-D-glucopyranose, 2-acetamido-2-deoxy-6-O-sulfo-beta-D-glucopyranose, Beta-N-acetylhexosaminidase, ... | | Authors: | Yamada, C, Kashima, T, Fushinobu, S, Katoh, T, Katayama, T. | | Deposit date: | 2021-12-22 | | Release date: | 2022-12-28 | | Last modified: | 2023-06-14 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | A bacterial sulfoglycosidase highlights mucin O-glycan breakdown in the gut ecosystem.
Nat.Chem.Biol., 19, 2023
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8PI3
 | | Cathepsin S Y132D mutant in complex with NNPI-C10 inhibitor | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, CADMIUM ION, ... | | Authors: | Petruzzella, A, Lau, K, Pojer, F, Oricchio, E. | | Deposit date: | 2023-06-21 | | Release date: | 2024-06-05 | | Last modified: | 2024-06-12 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | Antibody-peptide conjugates deliver covalent inhibitors blocking oncogenic cathepsins.
Nat.Chem.Biol., 2024
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6MVS
 | | Structure of a bacterial ALDH16 complexed with NAD | | Descriptor: | Aldehyde dehydrogenase, GLYCEROL, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | | Authors: | Tanner, J.J, Liu, L. | | Deposit date: | 2018-10-28 | | Release date: | 2018-12-26 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Crystal Structure of Aldehyde Dehydrogenase 16 Reveals Trans-Hierarchical Structural Similarity and a New Dimer.
J. Mol. Biol., 431, 2019
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5ADG
 | | Structure of human nNOS R354A G357D mutant heme domain in complex with 7-((4-Chloro-3-((methylamino)methyl)phenoxy)methyl)quinolin-2- amine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 7-[[4-chloranyl-3-(methylaminomethyl)phenoxy]methyl]quinolin-2-amine, GLYCEROL, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2015-08-20 | | Release date: | 2015-10-28 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.982 Å) | | Cite: | Phenyl Ether- and Aniline-Containing 2-Aminoquinolines as Potent and Selective Inhibitors of Neuronal Nitric Oxide Synthase.
J.Med.Chem., 58, 2015
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6VFQ
 | | Crystal structure of monomeric human protocadherin 10 EC1-EC4 | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ACETATE ION, ... | | Authors: | Harrison, O.J, Brasch, J, Shapiro, L. | | Deposit date: | 2020-01-06 | | Release date: | 2020-03-11 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Family-wide Structural and Biophysical Analysis of Binding Interactions among Non-clustered delta-Protocadherins.
Cell Rep, 30, 2020
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8D99
 | | Crystal Structure of Danio rerio histone deacetylase 6 catalytic domain 2 complexed with fluorinated inhibitor 7 | | Descriptor: | 2,3,6-trifluoro-N-hydroxybenzamide, Hdac6 protein, POTASSIUM ION, ... | | Authors: | Watson, P.R, Christianson, D.W. | | Deposit date: | 2022-06-09 | | Release date: | 2022-09-28 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Aromatic Ring Fluorination Patterns Modulate Inhibitory Potency of Fluorophenylhydroxamates Complexed with Histone Deacetylase 6.
Biochemistry, 61, 2022
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6P95
 | | Structure of Lassa virus glycoprotein in complex with Fab 25.6A | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Saphire, E.O, Hastie, K.M. | | Deposit date: | 2019-06-09 | | Release date: | 2019-09-11 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (3.5 Å) | | Cite: | Convergent Structures Illuminate Features for Germline Antibody Binding and Pan-Lassa Virus Neutralization.
Cell, 178, 2019
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8D9B
 | | Crystal Structure of Danio rerio histone deacetylase 6 catalytic domain 2 complexed with fluorinated inhibitor 9 | | Descriptor: | 2,3,5,6-tetrafluoro-N-hydroxybenzamide, Hdac6 protein, POTASSIUM ION, ... | | Authors: | Watson, P.R, Christianson, D.W. | | Deposit date: | 2022-06-09 | | Release date: | 2022-09-28 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | Aromatic Ring Fluorination Patterns Modulate Inhibitory Potency of Fluorophenylhydroxamates Complexed with Histone Deacetylase 6.
Biochemistry, 61, 2022
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7WDD
 | | Crystal structure of the P450 BM3 heme domain mutant F87K in complex with N-imidazolyl-hexanoyl-L-phenylalanine, styrene and hydroxylamine | | Descriptor: | (2S)-2-(6-imidazol-1-ylhexanoylamino)-3-phenyl-propanoic acid, Bifunctional cytochrome P450/NADPH--P450 reductase, HYDROXYAMINE, ... | | Authors: | Jiang, Y, Dong, S, Feng, Y, Cong, Z. | | Deposit date: | 2021-12-21 | | Release date: | 2022-12-28 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.21 Å) | | Cite: | Crystal structure of the P450 BM3 heme domain mutant F87A in complex with N-imidazolyl-hexanoyl-L-phenylalanine and hydroxylamine
To Be Published
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6VFV
 | | Crystal structure of human protocadherin 8 EC5-EC6 | | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, CHLORIDE ION, ... | | Authors: | Harrison, O.J, Brasch, J, Shapiro, L. | | Deposit date: | 2020-01-06 | | Release date: | 2020-03-11 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Family-wide Structural and Biophysical Analysis of Binding Interactions among Non-clustered delta-Protocadherins.
Cell Rep, 30, 2020
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8DB0
 | | Crystal structure of DMATS1 prenyltransferase in complex with L-Trp and DMSPP | | Descriptor: | 1,2-ETHANEDIOL, 3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL, DIMETHYLALLYL S-THIOLODIPHOSPHATE, ... | | Authors: | Eaton, S.A, Ronnebaum, T.A, Roose, B.W, Christianson, D.W. | | Deposit date: | 2022-06-14 | | Release date: | 2022-09-28 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.26 Å) | | Cite: | Structural Basis of Substrate Promiscuity and Catalysis by the Reverse Prenyltransferase N -Dimethylallyl-l-tryptophan Synthase from Fusarium fujikuroi .
Biochemistry, 61, 2022
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8Q3H
 | | Capra hircus reactive intermediate deaminase A mutant - A108D | | Descriptor: | 1,2-ETHANEDIOL, 2-iminobutanoate/2-iminopropanoate deaminase, GLYCEROL | | Authors: | Rizzi, G, Visentin, C, Di Pisa, F, Ricagno, S. | | Deposit date: | 2023-08-04 | | Release date: | 2024-06-26 | | Method: | X-RAY DIFFRACTION (1.57 Å) | | Cite: | Capra hircus reactive intermediate deaminase A mutant - A108D
To Be Published
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6PI6
 | | The evolving story of AtzT, a periplasmic binding protein | | Descriptor: | 4-(ethylamino)-6-[(propan-2-yl)amino]-1,3,5-triazin-2-ol, Atrazine periplasmic binding protein, DIMETHYL SULFOXIDE | | Authors: | Peat, T.S, Newman, J, Scott, C, Esquirol, L, Dennis, M, Nebl, T. | | Deposit date: | 2019-06-26 | | Release date: | 2019-11-13 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | The evolving story of AtzT, a periplasmic binding protein.
Acta Crystallogr D Struct Biol, 75, 2019
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7WDU
 | | 6-sulfo-beta-D-N-acetylglucosaminidase from Bifidobacterium bifidum in complex with PUGNAc-6S | | Descriptor: | Beta-N-acetylhexosaminidase, CALCIUM ION, [[(3R,4R,5S,6R)-3-acetamido-4,5-bis(oxidanyl)-6-(sulfooxymethyl)oxan-2-ylidene]amino] N-phenylcarbamate | | Authors: | Kashima, T, Yamada, C, Fushinobu, S, Katoh, T, Katayama, T. | | Deposit date: | 2021-12-22 | | Release date: | 2022-12-28 | | Last modified: | 2023-06-14 | | Method: | X-RAY DIFFRACTION (2.23 Å) | | Cite: | A bacterial sulfoglycosidase highlights mucin O-glycan breakdown in the gut ecosystem.
Nat.Chem.Biol., 19, 2023
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6MRY
 | | NoD173 plant defensin | | Descriptor: | 1,2-ETHANEDIOL, 5-amino-2,4,6-triiodobenzene-1,3-dicarboxylic acid, CHLORIDE ION, ... | | Authors: | Caria, S, Kvansakul, M. | | Deposit date: | 2018-10-15 | | Release date: | 2019-04-24 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structural and functional characterization of the membrane-permeabilizing activity ofNicotiana occidentalisdefensin NoD173 and protein engineering to enhance oncolysis.
Faseb J., 33, 2019
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6PBJ
 | | The structure of 3-deoxy-d-arabino-heptulosonate 7-phosphate synthase with Gly190Pro mutation | | Descriptor: | CHLORIDE ION, DI(HYDROXYETHYL)ETHER, MANGANESE (II) ION, ... | | Authors: | Jiao, W, Fan, Y, Blackmore, N.J, Parker, E.J. | | Deposit date: | 2019-06-13 | | Release date: | 2020-04-08 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | A single amino acid substitution uncouples catalysis and allostery in an essential biosynthetic enzyme in Mycobacterium tuberculosis .
J.Biol.Chem., 295, 2020
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6VAV
 | | Peanut lectin complexed with divalent N-beta-D-galactopyranosyl-L-succinamoyl derivative (diNGS) | | Descriptor: | CALCIUM ION, Galactose-binding lectin, MANGANESE (II) ION, ... | | Authors: | Otero, L.H, Primo, E.D, Cagnoni, A.J, Klinke, S, Goldbaum, F.A, Uhrig, M.L. | | Deposit date: | 2019-12-18 | | Release date: | 2020-10-28 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Crystal structures of peanut lectin in the presence of synthetic beta-N- and beta-S-galactosides disclose evidence for the recognition of different glycomimetic ligands.
Acta Crystallogr D Struct Biol, 76, 2020
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6B55
 | | Crystal structure of the Plant Defensin NaD1 complexed with phosphatidic acid | | Descriptor: | 1,2-DIOCTANOYL-SN-GLYCERO-3-PHOSPHATE, 1,2-ETHANEDIOL, Flower-specific defensin, ... | | Authors: | Jarva, M, Phan, K, Humble, C, Lay, F.T, Hulett, M, Kvansakul, M. | | Deposit date: | 2017-09-28 | | Release date: | 2018-05-23 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | X-ray structure of a carpet-like antimicrobial defensin-phospholipid membrane disruption complex.
Nat Commun, 9, 2018
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