8JM2
 
 | | Endo-deglycosylated hydroxynitrile lyase isozyme 5 mutant L331A from Prunus communis complexed with 2,2-dimethyl-4H-benzo[d][1,3]dioxine-6-carbaldehyde (Form B) | | Descriptor: | (R)-mandelonitrile lyase, 1,2-ETHANEDIOL, 2,2-dimethyl-4H-1,3-benzodioxine-6-carbaldehyde, ... | | Authors: | Zheng, Y.-C, Li, F.-L, Yu, H.-L, Xu, J.-H. | | Deposit date: | 2023-06-04 | | Release date: | 2024-06-12 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Endo-deglycosylated hydroxynitrile lyase isozyme 5 mutant L331A from Prunus communis complexed with 2,2-dimethyl-4H-benzo[d][1,3]dioxine-6-carbaldehyde (Form B)
To Be Published
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9FZ0
 | | Crystal structure of SusG from Bacteroides thetaiotaomicron covalently bound to alpha-1,6 branched pseudo-trisaccharide activity-based probe | | Descriptor: | (1~{R},2~{R},3~{S},4~{R},5~{R},6~{S})-5-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptane-2,3,4-triol, (1~{S},4~{S},5~{R})-6-(hydroxymethyl)cyclohexane-1,2,3,4,5-pentol, ACETATE ION, ... | | Authors: | Pickles, I.B, Moroz, O, Davies, G. | | Deposit date: | 2024-07-04 | | Release date: | 2024-12-11 | | Last modified: | 2025-02-05 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Precision Activity-Based alpha-Amylase Probes for Dissection and Annotation of Linear and Branched-Chain Starch-Degrading Enzymes.
Angew.Chem.Int.Ed.Engl., 64, 2025
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9FZ2
 | | Crystal structure of Amylase 5 (Amy5) from Ruminococcus bromii covalently bound to alpha-1,6 branched pseudo-trisaccharide activity-based probe | | Descriptor: | (1~{S},4~{S},5~{R})-6-(hydroxymethyl)cyclohexane-1,2,3,4,5-pentol, 8-azanyloctan-1-ol, Alpha-amylase, ... | | Authors: | Pickles, I.B, Moroz, O, Davies, G. | | Deposit date: | 2024-07-04 | | Release date: | 2024-12-11 | | Last modified: | 2025-02-05 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Precision Activity-Based alpha-Amylase Probes for Dissection and Annotation of Linear and Branched-Chain Starch-Degrading Enzymes.
Angew.Chem.Int.Ed.Engl., 64, 2025
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6BKZ
 | | Novel Modes of Inhibition of Wild-Type IDH1: Non-equivalent Allosteric Inhibition with Cmpd3 | | Descriptor: | (7R)-1-[(4-fluorophenyl)methyl]-N-{3-[(1R)-1-hydroxyethyl]phenyl}-7-methyl-5-(1H-pyrrole-2-carbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide, Isocitrate dehydrogenase [NADP] cytoplasmic, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Jakob, C.G, Qiu, W. | | Deposit date: | 2017-11-09 | | Release date: | 2018-07-25 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | Novel Modes of Inhibition of Wild-Type Isocitrate Dehydrogenase 1 (IDH1): Direct Covalent Modification of His315.
J. Med. Chem., 61, 2018
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5N4N
 | | Crystal structure of human Pim-1 kinase in complex with a consensus peptide and fragment like molecule 3,4-dimethyl-5-(1H-1,2,4-triazol-3-yl)thiophene-2-carbonitrile | | Descriptor: | 3,4-dimethyl-5-(1~{H}-1,2,4-triazol-3-yl)thiophene-2-carbonitrile, Pimtide, Serine/threonine-protein kinase pim-1 | | Authors: | Siefker, C, Heine, A, Klebe, G. | | Deposit date: | 2017-02-11 | | Release date: | 2018-02-28 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | A crystallographic fragment study with human Pim-1 kinase
to be published
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9HN8
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5IKM
 | | 1.9 Angstrom Crystal Structure of NS5 Methyl Transferase from Dengue Virus 1 in Complex with S-Adenosylmethionine and Beta-D-Fructopyranose. | | Descriptor: | CHLORIDE ION, D-MALATE, GLYCEROL, ... | | Authors: | Minasov, G, Shuvalova, L, Winsor, J, Dubrovska, I, Flores, K, Shatsman, S, Kwon, K, Anderson, W.F, Center for Structural Genomics of Infectious Diseases, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2016-03-03 | | Release date: | 2016-03-16 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | 1.9 Angstrom Crystal Structure of NS5 Methyl Transferase from Dengue Virus 1 in Complex with S-Adenosylmethionine and Beta-D-Fructopyranose.
To Be Published
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5LOK
 | | X-ray structure of uridine phosphorylase from Vibrio cholerae in complex with cytidine and cytosine at 1.11 A resolution | | Descriptor: | 1,2-ETHANEDIOL, 4-AMINO-1-BETA-D-RIBOFURANOSYL-2(1H)-PYRIMIDINONE, 6-AMINOPYRIMIDIN-2(1H)-ONE, ... | | Authors: | Prokofev, I.I, Lashkov, A.A, Gabdoulkhakov, A.G, Dontsova, M.V, Betzel, C, Mikhailov, A.M. | | Deposit date: | 2016-08-09 | | Release date: | 2017-08-23 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.109 Å) | | Cite: | X-ray structure of uridine phosphorylase from Vibrio cholerae in complex with cytidine and cytosine at 1.11 A resolution
To Be Published
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6H5I
 | | Single Particle Cryo-EM map of human Transferrin receptor 1 - H-Ferritin complex. | | Descriptor: | Ferritin heavy chain, Transferrin receptor protein 1 | | Authors: | Testi, C, Montemiglio, L.C, Vallone, B, Des Georges, A, Boffi, A, Mancia, F, Baiocco, P, Savino, C. | | Deposit date: | 2018-07-24 | | Release date: | 2019-03-27 | | Last modified: | 2024-10-23 | | Method: | ELECTRON MICROSCOPY (3.9 Å) | | Cite: | Cryo-EM structure of the human ferritin-transferrin receptor 1 complex.
Nat Commun, 10, 2019
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6EKY
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6HP9
 | | Structure of the kinase domain of human DDR1 in complex with a 2-Amino-2,3-Dihydro-1H-Indene-5-Carboxamide-based inhibitor | | Descriptor: | (2~{R})-~{N}-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-2-(pyrimidin-5-ylamino)-2,3-dihydro-1~{H}-indene-5-carboxamide, Epithelial discoidin domain-containing receptor 1 | | Authors: | Pinkas, D.M, Fox, A.E, Kupinska, K, Burgess-Brown, N.A, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A.N, Structural Genomics Consortium (SGC) | | Deposit date: | 2018-09-19 | | Release date: | 2019-01-30 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | 2-Amino-2,3-dihydro-1H-indene-5-carboxamide-Based Discoidin Domain Receptor 1 (DDR1) Inhibitors: Design, Synthesis, and in Vivo Antipancreatic Cancer Efficacy.
J.Med.Chem., 62, 2019
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6CZZ
 | | Crystal structure of Arabidopsis thaliana phosphoserine aminotransferase isoform 1 (AtPSAT1) in complex with PLP-phosphoserine geminal diamine intermediate | | Descriptor: | PHOSPHOSERINE, PYRIDOXAL-5'-PHOSPHATE, Phosphoserine aminotransferase 1, ... | | Authors: | Sekula, B, Ruszkowski, M, Dauter, Z. | | Deposit date: | 2018-04-09 | | Release date: | 2018-05-23 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structural Analysis of Phosphoserine Aminotransferase (Isoform 1) FromArabidopsis thaliana- the Enzyme Involved in the Phosphorylated Pathway of Serine Biosynthesis.
Front Plant Sci, 9, 2018
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6SCG
 | | Structure of AdhE form 1 | | Descriptor: | 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Aldehyde-alcohol dehydrogenase, ... | | Authors: | Lovering, A.L, Bragginton, E. | | Deposit date: | 2019-07-24 | | Release date: | 2020-08-26 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | High-resolution structure of the alcohol dehydrogenase domain of the bifunctional bacterial enzyme AdhE.
Acta Crystallogr.,Sect.F, 76, 2020
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9M0I
 | | Structure of the intermediate of lactoperoxidase formed with thiocynate and hydrogen peroxidase at 1.99 A resolution. | | 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: | Viswanathan, V, Maurya, A, Sirohi, H.V, Kushwaha, G.S, Sinha, M, Kaur, P, Sharma, S, Singh, T.P. | | Deposit date: | 2025-02-24 | | Release date: | 2025-03-26 | | Method: | X-RAY DIFFRACTION (1.995 Å) | | Cite: | Structure of the intermediate of lactoperoxidase formed with thiocynate and hydrogen peroxidase at 1.99 A resolution.
To Be Published
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5CIL
 | | Crystal Structure of non-neutralizing version of 4E10 (WDWD) with epitope bound | | Descriptor: | ACETATE ION, CHLORIDE ION, FAB 4E10 HEAVY CHAIN, ... | | Authors: | Caaveiro, J.M.M, Rujas, E, Nieva, J.L, Tsumoto, K. | | Deposit date: | 2015-07-13 | | Release date: | 2015-09-23 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | Structural and Thermodynamic Basis of Epitope Binding by Neutralizing and Nonneutralizing Forms of the Anti-HIV-1 Antibody 4E10
J.Virol., 89, 2015
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6EG9
 | | IRAK4 in complex with Ponatinib | | Descriptor: | 3-(imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}benzam ide, COBALT (II) ION, Interleukin-1 receptor-associated kinase 4, ... | | Authors: | Wang, L, Wu, H. | | Deposit date: | 2018-08-19 | | Release date: | 2019-02-20 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.414 Å) | | Cite: | Conformational flexibility and inhibitor binding to unphosphorylated interleukin-1 receptor-associated kinase 4 (IRAK4).
J.Biol.Chem., 294, 2019
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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: | 2024-10-23 | | 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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9DBL
 | | Full-length apo human voltage-gated sodium channel 1.8 (NaV1.8), class I | | Descriptor: | 1,2-DIOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1-O-OCTADECYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Neumann, B, McCarthy, S, Gonen, S. | | Deposit date: | 2024-08-23 | | Release date: | 2025-02-19 | | Method: | ELECTRON MICROSCOPY (3.24 Å) | | Cite: | Structural basis of inhibition of human Na V 1.8 by the tarantula venom peptide Protoxin-I.
Nat Commun, 16, 2025
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9DBK
 | | Full-length apo human voltage-gated sodium channel 1.8 (NaV1.8) | | Descriptor: | 1,2-DIOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1-O-OCTADECYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Neumann, B, McCarthy, S, Gonen, S. | | Deposit date: | 2024-08-23 | | Release date: | 2025-02-19 | | Method: | ELECTRON MICROSCOPY (3.12 Å) | | Cite: | Structural basis of inhibition of human Na V 1.8 by the tarantula venom peptide Protoxin-I.
Nat Commun, 16, 2025
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6AOC
 | | Crystal Structure of an N-Hydroxythienopyrimidine-2,4-dione RNase H Active Site Inhibitor with Multiple Binding Modes to HIV Reverse Transcriptase | | Descriptor: | 1,2-ETHANEDIOL, 6-benzyl-3-hydroxythieno[2,3-d]pyrimidine-2,4(1H,3H)-dione, MANGANESE (II) ION, ... | | Authors: | Kirby, K.A, Sarafianos, S.G. | | Deposit date: | 2017-08-15 | | Release date: | 2018-08-08 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Design, synthesis and biological evaluations of N-Hydroxy thienopyrimidine-2,4-diones as inhibitors of HIV reverse transcriptase-associated RNase H.
Eur J Med Chem, 141, 2017
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6APX
 | | Crystal structure of human dual specificity phosphatase 1 catalytic domain (C258S) as a maltose binding protein fusion in complex with the monobody YSX1 | | Descriptor: | GLYCEROL, Maltose-binding periplasmic protein,Dual specificity protein phosphatase 1, Monobody YSX1, ... | | Authors: | Gumpena, R, Lountos, G.T, Sreejith, R.K, Tropea, J.E, Cherry, S, Waugh, D.S. | | Deposit date: | 2017-08-18 | | Release date: | 2017-11-01 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.491 Å) | | Cite: | Crystal structure of the human dual specificity phosphatase 1 catalytic domain.
Protein Sci., 27, 2018
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6EPA
 | | Structure of dNCS-1 bound to the NCS-1/Ric8a protein/protein interaction regulator IGS-1.76 | | Descriptor: | 2-(2-METHOXYETHOXY)ETHANOL, CALCIUM ION, FI18190p1, ... | | Authors: | Sanchez-Barrena, M.J, Daniel, M, Infantes, L. | | Deposit date: | 2017-10-11 | | Release date: | 2018-08-29 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Deciphering the Inhibition of the Neuronal Calcium Sensor 1 and the Guanine Exchange Factor Ric8a with a Small Phenothiazine Molecule for the Rational Generation of Therapeutic Synapse Function Regulators.
J. Med. Chem., 61, 2018
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5TUR
 | | Pim-1 kinase in complex with a 7-azaindole | | Descriptor: | 1-methyl-2-[4-(piperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile, Serine/threonine-protein kinase pim-1 | | Authors: | Mechin, I, Zhang, Y, Wang, R, Batchelor, J.D, Mclean, L. | | Deposit date: | 2016-11-07 | | Release date: | 2017-10-11 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.948 Å) | | Cite: | Discovery of N-substituted 7-azaindoles as PIM1 kinase inhibitors - Part I.
Bioorg. Med. Chem. Lett., 27, 2017
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5NIU
 | | Structure of human Programmed cell death 1 ligand 1 (PD-L1) with low molecular mass inhibitor | | Descriptor: | (2~{R})-2-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-phenyl]methoxy]-5-methyl-phenyl]methylamino]-3-oxidanyl-propanoic acid, 1,2-ETHANEDIOL, Programmed cell death 1 ligand 1 | | Authors: | Zak, K.M, Grudnik, P, Skalniak, L, Dubin, G, Holak, T.A. | | Deposit date: | 2017-03-27 | | Release date: | 2017-12-06 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | Small-molecule inhibitors of PD-1/PD-L1 immune checkpoint alleviate the PD-L1-induced exhaustion of T-cells.
Oncotarget, 8, 2017
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5G4H
 | | 1.50 A resolution catechol (1,2-dihydroxybenzene) inhibited Sporosarcina pasteurii urease | | Descriptor: | 1,2-ETHANEDIOL, CATECHOL, HYDROXIDE ION, ... | | Authors: | Mazzei, L, Cianci, M, Musiani, F, Ciurli, S. | | Deposit date: | 2016-05-13 | | Release date: | 2016-12-07 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Inactivation of Urease by Catechol: Kinetics and Structure.
J.Inorg.Biochem., 166, 2016
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