7CP8
 
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4ZXE
 | | X-ray crystal structure of chitosan-binding module 1 derived from chitosanase/glucanase from Paenibacillus sp. IK-5. | | Descriptor: | 1,2-ETHANEDIOL, Glucanase/Chitosanase, SULFATE ION | | Authors: | Shinya, S, Oi, H, Kitaoku, Y, Ohnuma, T, Numata, T, Fukamizo, T. | | Deposit date: | 2015-05-20 | | Release date: | 2016-04-13 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Mechanism of chitosan recognition by CBM32 carbohydrate-binding modules from a Paenibacillus sp. IK-5 chitosanase/glucanase
Biochem.J., 473, 2016
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5KKB
 | | Structure of mouse Golgi alpha-1,2-mannosidase IA and Man9GlcNAc2-PA complex | | Descriptor: | 1,4-BUTANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 3-PYRIDINIUM-1-YLPROPANE-1-SULFONATE, ... | | Authors: | Xiang, Y, Moremen, K.W. | | Deposit date: | 2016-06-21 | | Release date: | 2016-12-07 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.774 Å) | | Cite: | Substrate recognition and catalysis by GH47 alpha-mannosidases involved in Asn-linked glycan maturation in the mammalian secretory pathway.
Proc. Natl. Acad. Sci. U.S.A., 113, 2016
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6D4T
 | | M. thermoresistible GuaB2 delta-CBS in complex with inhibitor Compound 45 (VCC117054) | | Descriptor: | (2S)-N-(2H-1,3-benzodioxol-5-yl)-4-[(isoquinolin-5-yl)sulfonyl]-2-methylpiperazine-1-carboxamide, INOSINIC ACID, Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase | | Authors: | Ascher, D.B, Pacitto, A, Blundell, T.L. | | Deposit date: | 2018-04-18 | | Release date: | 2019-05-01 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | Synthesis and Structure-Activity relationship of 1-(5-isoquinolinesulfonyl)piperazine analogues as inhibitors of Mycobacterium tuberculosis IMPDH.
Eur.J.Med.Chem., 174, 2019
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4XZH
 | | Crystal structure of human Aldose Reductase complexed with NADP+ and JF0048 | | Descriptor: | Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, [3-(4-chloro-3-nitrobenzyl)-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl]acetic acid | | Authors: | Cousido-Siah, A, Ruiz, F.X, Mitschler, A, Dominguez, M, de Lera, A.R, Farres, J, Pares, X, Podjarny, A. | | Deposit date: | 2015-02-04 | | Release date: | 2015-11-18 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1 Å) | | Cite: | Structural Determinants of the Selectivity of 3-Benzyluracil-1-acetic Acids toward Human Enzymes Aldose Reductase and AKR1B10.
Chemmedchem, 10, 2015
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4XZI
 | | Crystal structure of human Aldose Reductase complexed with NADP+ and JF0049 | | Descriptor: | Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, [2,4-dioxo-3-(2,3,4,5-tetrabromo-6-methoxybenzyl)-3,4-dihydropyrimidin-1(2H)-yl]acetic acid | | Authors: | Cousido-Siah, A, Ruiz, F.X, Mitschler, A, Dominguez, M, de Lera, A.R, Farres, J, Pares, X, Podjarny, A. | | Deposit date: | 2015-02-04 | | Release date: | 2015-11-18 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Structural Determinants of the Selectivity of 3-Benzyluracil-1-acetic Acids toward Human Enzymes Aldose Reductase and AKR1B10.
Chemmedchem, 10, 2015
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7A9H
 | | Truncated 1-deoxy-D-xylulose 5-phosphate synthase (DXS) from Mycobacterium tuberculosis | | Descriptor: | 1-deoxy-D-xylulose-5-phosphate synthase,1-deoxy-D-xylulose-5-phosphate synthase, MAGNESIUM ION, THIAMINE DIPHOSPHATE | | Authors: | Gierse, R.M, Reddem, E, Grooves, M.R. | | Deposit date: | 2020-09-02 | | Release date: | 2022-03-23 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.849 Å) | | Cite: | First crystal structures of 1-deoxy-D-xylulose 5-phosphate synthase (DXPS) from Mycobacterium tuberculosis indicate a distinct mechanism of intermediate stabilization.
Sci Rep, 12, 2022
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8TGO
 | | Crystal structure of the BG505 triple tandem trimer gp140 HIV-1 Env in complex with PGT124 and 35O22 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 35O22 scFv, ... | | Authors: | Xian, Y, Yuan, M, Wilson, I.A. | | Deposit date: | 2023-07-12 | | Release date: | 2024-04-17 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (5.75 Å) | | Cite: | Triple tandem trimer immunogens for HIV-1 and influenza nucleic acid-based vaccines.
Npj Vaccines, 9, 2024
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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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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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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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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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6BLX
 | | Crystal structure of IAg7 in complex with insulin mimotope p8G9E | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Wang, Y, Dai, S. | | Deposit date: | 2017-11-11 | | Release date: | 2017-12-20 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.323 Å) | | Cite: | C-terminal modification of the insulin B:11-23 peptide creates superagonists in mouse and human type 1 diabetes.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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5M17
 | | Structure of the GH99 endo-alpha-mannanase from Bacteroides xylanisolvens in complex with mannose-alpha-1,3-1,2-dideoxymannose | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, Glycosyl hydrolase family 71, ... | | Authors: | Petricevic, M, Sobala, L.F, Fernandes, P.Z, Raich, L, Thompson, A.J, Bernardo-Seisdedos, G, Millet, O, Zhu, S, Sollogoub, M, Rovira, C, Jimenez-Barbero, J, Davies, G.J, Williams, S.J. | | Deposit date: | 2016-10-07 | | Release date: | 2017-01-11 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.03 Å) | | Cite: | Contribution of Shape and Charge to the Inhibition of a Family GH99 endo-alpha-1,2-Mannanase.
J. Am. Chem. Soc., 139, 2017
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5U9C
 | | 1.9 Angstrom Resolution Crystal Structure of dTDP-4-dehydrorhamnose Reductase from Yersinia enterocolitica | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, CITRIC ACID, ... | | Authors: | Minasov, G, Shuvalova, L, Flores, K, Dubrovska, I, Olphie, A, Grimshaw, S, Kwon, K, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2016-12-15 | | Release date: | 2016-12-28 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | 1.9 Angstrom Resolution Crystal Structure of dTDP-4-dehydrorhamnose Reductase from Yersinia enterocolitica.
To Be Published
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5A6T
 | | 1.65 A resolution Sulphite inhibited Sporosarcina pasteurii urease | | Descriptor: | 1,2-ETHANEDIOL, NICKEL (II) ION, SULFATE ION, ... | | Authors: | Mazzei, L, Cianci, M, Benini, S, Bertini, L, Musiani, F, Ciurli, S. | | Deposit date: | 2015-07-01 | | Release date: | 2015-12-02 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Kinetic and Structural Studies Reveal a Unique Binding Mode of Sulfite to the Nickel Center in Urease.
J.Inorg.Biochem., 154, 2015
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5M3W
 | | Structure of the GH99 endo-alpha-mannanase from Bacteroides xylanisolvens in complex with mannose-alpha-1,3-1,2-dideoxymannose and alpha-1,2-mannobiose | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, Glycosyl hydrolase family 71, ... | | Authors: | Petricevic, M, Sobala, L.F, Fernandes, P.Z, Raich, L, Thompson, A.J, Bernardo-Seisdedos, G, Millet, O, Zhu, S, Sollogoub, M, Rovira, C, Jimenez-Barbero, J, Davies, G.J, Williams, S.J. | | Deposit date: | 2016-10-17 | | Release date: | 2017-01-11 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.04 Å) | | Cite: | Contribution of Shape and Charge to the Inhibition of a Family GH99 endo-alpha-1,2-Mannanase.
J. Am. Chem. Soc., 139, 2017
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6R3K
 | | Structure of human Programmed cell death 1 ligand 1 (PD-L1) with low molecular mass inhibitor | | Descriptor: | (2~{S},4~{R})-1-[[5-chloranyl-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-phenyl]methoxy]phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxylic 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: | 2019-03-20 | | Release date: | 2019-04-03 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Terphenyl-Based Small-Molecule Inhibitors of Programmed Cell Death-1/Programmed Death-Ligand 1 Protein-Protein Interaction.
J.Med.Chem., 64, 2021
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7FIP
 | | The native structure of beta-1,2-mannobiose phosphorylase from Thermoanaerobacter sp. | | Descriptor: | Beta-1,2-mannobiose phosphorylase, ZINC ION | | Authors: | Dai, L, Chang, Z, Yang, J, Liu, W, Yang, Y, Chen, C.-C, Zhang, L, Huang, J, Sun, Y, Guo, R.-T. | | Deposit date: | 2021-08-01 | | Release date: | 2022-01-05 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.39 Å) | | Cite: | Structural investigation of a thermostable 1,2-beta-mannobiose phosphorylase from Thermoanaerobacter sp. X-514.
Biochem.Biophys.Res.Commun., 579, 2021
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5Z90
 | | BRD4 Bromodomain 1 with an inhibitor | | Descriptor: | 1-ethyl-6-pyrrolidin-1-ylsulfonyl-benzo[cd]indol-2-one, Bromodomain-containing protein 4 | | Authors: | Xiao, S, Chen, S, Chen, H. | | Deposit date: | 2018-02-01 | | Release date: | 2019-02-06 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | BRD4 Bromodomain 1 with an inhibitor
To Be Published
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1HFC
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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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5UR4
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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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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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