7AHI
 
 | | Substrate-engaged type 3 secretion system needle complex from Salmonella enterica typhimurium - SpaR state 2 | | Descriptor: | 1,2-DIACYL-GLYCEROL-3-SN-PHOSPHATE, LAURYL DIMETHYLAMINE-N-OXIDE, Lipoprotein PrgK, ... | | Authors: | Fahrenkamp, D, Goessweiner-Mohr, N, Miletic, S, Wald, J, Marlovits, T. | | Deposit date: | 2020-09-24 | | Release date: | 2021-03-17 | | Last modified: | 2024-05-15 | | Method: | ELECTRON MICROSCOPY (3.3 Å) | | Cite: | Substrate-engaged type III secretion system structures reveal gating mechanism for unfolded protein translocation
Nat Commun, 12, 2021
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7SFC
 | | Human DNMT1(729-1600) Bound to Zebularine-Containing 12mer dsDNA and Inhibitor GSK3735967A | | Descriptor: | 1,2-ETHANEDIOL, DNA (12-MER), DNA (cytosine-5)-methyltransferase 1, ... | | Authors: | Horton, J.R, Pathuri, S, Cheng, X. | | Deposit date: | 2021-10-03 | | Release date: | 2022-03-30 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Structural characterization of dicyanopyridine containing DNMT1-selective, non-nucleoside inhibitors.
Structure, 30, 2022
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6GR8
 | | Human AURKC INCENP complex bound to BRD-7880 | | Descriptor: | 1-[(2~{R},3~{S})-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-3-methyl-6-oxidanylidene-5-[(2~{S})-1-oxidanylpropan-2-yl]-3,4-dihydro-2~{H}-1,5-benzoxazocin-8-yl]-3-(4-methoxyphenyl)urea, Aurora kinase C, Inner centromere protein | | Authors: | Abdul Azeez, K.R, Sorrell, F.J, von Delft, F, Bountra, C, Knapp, S, Edwards, A.M, Arrowsmith, C, Elkins, J.M. | | Deposit date: | 2018-06-10 | | Release date: | 2019-05-15 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | AURKC INCENP complex bound to BRD-7880
To Be Published
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5AKZ
 | | ligand complex structure of soluble epoxide hydrolase | | Descriptor: | 1-CYCLOHEXYL-3-METHYL-UREA, BIFUNCTIONAL EPOXIDE HYDROLASE 2, GLYCEROL, ... | | Authors: | Oster, L, Tapani, S, Xue, Y, Kack, H. | | Deposit date: | 2015-03-05 | | Release date: | 2015-05-13 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.18 Å) | | Cite: | Successful Generation of Structural Information for Fragment-Based Drug Discovery.
Drug Discov Today, 20, 2015
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5BTI
 | | Crystal structure of a topoisomerase II complex | | Descriptor: | (3S)-9-fluoro-3-methyl-10-(4-methylpiperazin-1-yl)-7-oxo-2,3-dihydro-7H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylic acid, DNA gyrase subunit A, DNA gyrase subunit B, ... | | Authors: | Blower, T.R, Williamson, B.H, Kerns, R.J, Berger, J.M. | | Deposit date: | 2015-06-03 | | Release date: | 2016-03-02 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.501 Å) | | Cite: | Crystal structure and stability of gyrase-fluoroquinolone cleaved complexes from Mycobacterium tuberculosis.
Proc.Natl.Acad.Sci.USA, 113, 2016
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5ALQ
 | | ligand complex structure of soluble epoxide hydrolase | | Descriptor: | 1-(3-PHENYL-1H-PYRAZOL-5-YL)CYCLOPENTANOL, BIFUNCTIONAL EPOXIDE HYDROLASE 2, SULFATE ION | | Authors: | Oster, L, Tapani, S, Xue, Y, Kack, H. | | Deposit date: | 2015-03-08 | | Release date: | 2015-05-13 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.78 Å) | | Cite: | Successful Generation of Structural Information for Fragment-Based Drug Discovery.
Drug Discov Today, 20, 2015
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5KZX
 | | Crystal structure of human GAA | | 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: | Deming, D.T, Garman, S.C. | | Deposit date: | 2016-07-25 | | Release date: | 2017-07-26 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | The structure of human GAA: structural basis of Pompe disease
To be published
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2VAE
 | | Fast maturing red fluorescent protein, DsRed.T4 | | Descriptor: | 1,2-ETHANEDIOL, RED FLUORESCENT PROTEIN | | Authors: | Strongin, D.E, Bevis, B, Khuong, N, Downing, M.E, Strack, R.L, Sundaram, K, Glick, B.S, Keenan, R.J. | | Deposit date: | 2007-08-31 | | Release date: | 2007-11-06 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.64 Å) | | Cite: | Structural Rearrangements Near the Chromophore Influence the Maturation Speed and Brightness of Dsred Variants.
Protein Eng.Des.Sel., 20, 2007
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8E6O
 | | Crystal structure of human GCN5 histone acetyltransferase domain | | Descriptor: | Histone acetyltransferase KAT2A, S-{(3S,5R,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5,10,14-tetraoxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} (2R)-2-hydroxypropanethioate | | Authors: | Lu, X.T, Tao, Y.J. | | Deposit date: | 2022-08-23 | | Release date: | 2024-02-28 | | Last modified: | 2025-08-27 | | Method: | X-RAY DIFFRACTION (2.37 Å) | | Cite: | ACSS2 acts as a lactyl-CoA synthetase and couples KAT2A to function as a lactyltransferase for histone lactylation and tumor immune evasion.
Cell Metab., 37, 2025
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6UJM
 | | Crystal structure of human GAC in complex with inhibitor UPGL00013 | | Descriptor: | Glutaminase kidney isoform, mitochondrial, N-{5-[(3R)-3-{[5-(acetylamino)-1,3,4-thiadiazol-2-yl]amino}pyrrolidin-1-yl]-1,3,4-thiadiazol-2-yl}acetamide | | Authors: | Huang, Q, Cerione, R.A. | | Deposit date: | 2019-10-03 | | Release date: | 2020-10-07 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Crystal structure of human GAC in complex with inhibitor UPGL00013
To Be Published
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5L5V
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2V5J
 | | Apo Class II aldolase HpcH | | Descriptor: | 2,4-DIHYDROXYHEPT-2-ENE-1,7-DIOIC ACID ALDOLASE, GLYCEROL, PHOSPHATE ION | | Authors: | Rea, D, Fulop, V, Bugg, T.D.H, Roper, D.I. | | Deposit date: | 2007-07-05 | | Release date: | 2007-10-02 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structure and Mechanism of Hpch: A Metal Ion Dependent Class II Aldolase from the Homoprotocatechuate Degradation Pathway of Escherichia Coli.
J.Mol.Biol., 373, 2007
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5HC4
 | | Structure of esterase Est22 | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, GLYCEROL, Lipolytic enzyme | | Authors: | Li, J, Huang, J. | | Deposit date: | 2016-01-04 | | Release date: | 2017-01-18 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural insights of a hormone sensitive lipase homologue Est22.
Sci Rep, 6, 2016
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4ZXA
 | | Crystal Structure of hydroquinone 1,2-dioxygenase PnpCD in complex with Cd2+ and 4-hydroxybenzonitrile | | Descriptor: | 4-hydroxybenzonitrile, CADMIUM ION, Hydroquinone dioxygenase large subunit, ... | | Authors: | Liu, S, Su, T, Zhang, C, Gu, L. | | Deposit date: | 2015-05-20 | | Release date: | 2015-09-02 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.488 Å) | | Cite: | Crystal Structure of PnpCD, a Two-subunit Hydroquinone 1,2-Dioxygenase, Reveals a Novel Structural Class of Fe2+-dependent Dioxygenases.
J.Biol.Chem., 290, 2015
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5AP4
 | | Naturally Occurring Mutations in the MPS1 Gene Predispose Cells to Kinase Inhibitor Drug Resistance. | | Descriptor: | 1,2-ETHANEDIOL, 2-(2-(2-(2-(2-(2-ETHOXYETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHANOL, 6-{[3-(cyanomethoxy)-4-(1-methyl-1H-pyrazol-4-yl)phenyl]amino}-2-(cyclohexylamino)pyridine-3-carbonitrile, ... | | Authors: | Gurden, M.D, Westwood, I.M, Faisal, A, Naud, S, Cheung, K.J, McAndrew, C, Wood, A, Schmitt, J, Boxall, K, Mak, G, Workman, P, Burke, R, Hoelder, S, Blagg, J, van Montfort, R.L.M, Linardopoulos, S. | | Deposit date: | 2015-09-14 | | Release date: | 2015-09-23 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | Naturally Occurring Mutations in the Mps1 Gene Predispose Cells to Kinase Inhibitor Drug Resistance.
Cancer Res., 75, 2015
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5AOA
 | | The structure of a novel thermophilic esterase from the Planctomycetes species, Thermogutta terrifontis, Est2-Propionate bound | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Sayer, C, Szabo, Z, Isupov, M.N, Ingham, C, Littlechild, J.A. | | Deposit date: | 2015-09-10 | | Release date: | 2015-12-09 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.71 Å) | | Cite: | The Structure of a Novel Thermophilic Esterase from the Planctomycetes Species, Thermogutta Terrifontis Reveals an Open Active Site due to a Minimal 'CAP' Domain.
Front.Microbiol., 6, 2015
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5HT2
 | | Mouse Tdp2 reaction product (5'-phosphorylated DNA)-Mg2+ complex with 1-N6-etheno-adenine | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, DI(HYDROXYETHYL)ETHER, DNA, ... | | Authors: | Schellenberg, M.J, Vilas, C.K, Williams, R.S. | | Deposit date: | 2016-01-26 | | Release date: | 2016-04-27 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.43 Å) | | Cite: | Reversal of DNA damage induced Topoisomerase 2 DNA-protein crosslinks by Tdp2.
Nucleic Acids Res., 44, 2016
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6UOC
 | | Crystal structure of Danio rerio histone deacetylase 6 catalytic domain 1 (CD1) K330L mutant complexed with Givinostat | | Descriptor: | 1,2-ETHANEDIOL, Givinostat, Histone deacetylase 6, ... | | Authors: | Osko, J.D, Christianson, D.W. | | Deposit date: | 2019-10-14 | | Release date: | 2019-12-04 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.400008 Å) | | Cite: | Structural Basis of Catalysis and Inhibition of HDAC6 CD1, the Enigmatic Catalytic Domain of Histone Deacetylase 6.
Biochemistry, 58, 2019
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6S43
 | | Fumarate hydratase of Mycobacterium tuberculosis in complex with formate and allosteric modulator N-(5-(Azocan-1-ylsulfonyl)-2-methoxyphenyl)-2-(4-oxo-3,4-dihydrophthalazin-1-yl)acetamide | | Descriptor: | FORMIC ACID, Fumarate hydratase class II, MAGNESIUM ION, ... | | Authors: | Whitehouse, A.J, Libardo, M.D, Kasbekar, M, Brear, P, Fischer, G, Thomas, C.J, Barry, C.E, Boshoff, H.I, Coyne, A.G, Abell, C. | | Deposit date: | 2019-06-26 | | Release date: | 2019-09-25 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | Targeting of Fumarate Hydratase fromMycobacterium tuberculosisUsing Allosteric Inhibitors with a Dimeric-Binding Mode.
J.Med.Chem., 62, 2019
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7AWF
 | | The Fk1 domain of FKBP51 in complex with (2R,5S,12R)-12-cyclohexyl-2-[2-(3,4-dimethoxyphenyl)ethyl]-15,15,16-trimethyl-3,19-dioxa-10,13,16-triazatricyclo[18.3.1.0^5,^10]tetracosa-1(24),20,22-triene-4,11,14,17-tetrone | | Descriptor: | (2~{R},5~{S},12~{R})-12-cyclohexyl-2-[2-(3,4-dimethoxyphenyl)ethyl]-15,15,16-trimethyl-3,19-dioxa-10,13,16-triazatricyclo[18.3.1.0^{5,10}]tetracosa-1(24),20,22-triene-4,11,14,17-tetrone, Peptidyl-prolyl cis-trans isomerase FKBP5 | | Authors: | Voll, M.A, Meyners, C, Heymann, T, Merz, S, Purder, P, Bracher, A, Hausch, F. | | Deposit date: | 2020-11-07 | | Release date: | 2021-04-21 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Macrocyclic FKBP51 Ligands Define a Transient Binding Mode with Enhanced Selectivity.
Angew.Chem.Int.Ed.Engl., 60, 2021
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5AOC
 | | The structure of a novel thermophilic esterase from the Planctomycetes species, Thermogutta terrifontis, Est2-valerate bound | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Sayer, C, Szabo, Z, Isupov, M.N, Ingham, C, Littlechild, J.A. | | Deposit date: | 2015-09-10 | | Release date: | 2015-12-09 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | The Structure of a Novel Thermophilic Esterase from the Planctomycetes Species, Thermogutta Terrifontis Reveals an Open Active Site due to a Minimal 'CAP' Domain.
Front.Microbiol., 6, 2015
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2VLF
 | | Quinonoid intermediate of Citrobacter freundii tyrosine phenol-lyase formed with alanine | | Descriptor: | (2E)-2-{[(Z)-{3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4(1H)-YLIDENE}METHYL]IMINO}PROPANOIC ACID, 3,6,9,12,15,18-HEXAOXAICOSANE-1,20-DIOL, POTASSIUM ION, ... | | Authors: | Milic, D, Demidkina, T.V, Matkovic-Calogovic, D, Antson, A.A. | | Deposit date: | 2008-01-14 | | Release date: | 2008-08-19 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Insights Into the Catalytic Mechanism of Tyrosine Phenol-Lyase from X-Ray Structures of Quinonoid Intermediates.
J.Biol.Chem., 283, 2008
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7KBO
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7JWR
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6EEA
 | | Bioreductive 4-hydroxy-3-nitro-5-ureido-benzenesulfonamides selectively target the tumor-associated carbonic anhydrase isoforms IX and XII and show hypoxia-enhanced cytotoxicity against human cancer cell lines. | | Descriptor: | 4-hydroxy-3-nitro-5-({[4-(trifluoromethyl)phenyl]carbamoyl}amino)benzene-1-sulfonamide, Carbonic anhydrase 2, ZINC ION | | Authors: | Singh, S, McKenna, R, Supuran, C.T, Nocentini, A, Lomelino, C, Lucarini, E, Bartolucci, G, Mannelli, L.D.C, Ghelardini, C, Gratteri, P. | | Deposit date: | 2018-08-13 | | Release date: | 2018-11-28 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | 4-Hydroxy-3-nitro-5-ureido-benzenesulfonamides Selectively Target the Tumor-Associated Carbonic Anhydrase Isoforms IX and XII Showing Hypoxia-Enhanced Antiproliferative Profiles.
J. Med. Chem., 61, 2018
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