3ENM
 
 | | The structure of the MAP2K MEK6 reveals an autoinhibitory dimer | | Descriptor: | 1,2-ETHANEDIOL, Dual specificity mitogen-activated protein kinase kinase 6, GLYCEROL, ... | | Authors: | Min, X, Akella, R, He, H, Humphreys, J.M, Tsutakawa, S, Lee, S.-J, Tainer, J.A, Cobb, M.H, Goldsmith, E.J. | | Deposit date: | 2008-09-25 | | Release date: | 2009-03-03 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | The structure of the MAP2K MEK6 reveals an autoinhibitory dimer
Structure, 17, 2009
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1YZX
 | | Crystal structure of human kappa class glutathione transferase | | Descriptor: | Glutathione S-transferase kappa 1, L-GAMMA-GLUTAMYL-3-SULFINO-L-ALANYLGLYCINE | | Authors: | Li, J, Xia, Z, Ding, J. | | Deposit date: | 2005-02-28 | | Release date: | 2005-11-15 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Thioredoxin-like domain of human kappa class glutathione transferase reveals sequence homology and structure similarity to the theta class enzyme
PROTEIN SCI., 14, 2005
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5F0F
 | | Structure of Transcriptional Regulatory Repressor Protein - EthR from Mycobacterium Tuberculosis in complex with compound 15 at 1.76A resolution | | Descriptor: | 4-[4-(3-oxidanylidene-3-pyrrolidin-1-yl-propyl)piperidin-1-yl]benzenecarbonitrile, HTH-type transcriptional regulator EthR, SULFATE ION | | Authors: | Surade, S, Blaszczyk, M, Nikiforov, P.O, Abell, C, Blundell, T.L. | | Deposit date: | 2015-11-27 | | Release date: | 2016-02-03 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.76 Å) | | Cite: | A fragment merging approach towards the development of small molecule inhibitors of Mycobacterium tuberculosis EthR for use as ethionamide boosters.
Org.Biomol.Chem., 14, 2016
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5F1L
 | | Crystal structure of the bromodomain of BRD9 in complex with compound 9. | | Descriptor: | 5-[3,5-dimethoxy-4-[(3-oxidanylazetidin-1-yl)methyl]phenyl]-1,3-dimethyl-pyridin-2-one, Bromodomain-containing protein 9 | | Authors: | Bader, G, Martin, L.J, Steurer, S, Weiss-Puxbaum, A, Zoephel, A. | | Deposit date: | 2015-11-30 | | Release date: | 2016-03-09 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structure-Based Design of an in Vivo Active Selective BRD9 Inhibitor.
J.Med.Chem., 59, 2016
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4NFF
 | | Human kallikrein-related peptidase 2 in complex with PPACK | | Descriptor: | D-phenylalanyl-N-[(2S,3S)-6-{[amino(iminio)methyl]amino}-1-chloro-2-hydroxyhexan-3-yl]-L-prolinamide, Kallikrein-2 | | Authors: | Skala, W, Brandstetter, H, Magdolen, V, Goettig, P. | | Deposit date: | 2013-10-31 | | Release date: | 2014-10-29 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structure-function analyses of human kallikrein-related peptidase 2 establish the 99-loop as master regulator of activity
J.Biol.Chem., 289, 2014
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1LZR
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1ZPE
 | | Arginase I covalently modified with butylamine at Q19C | | Descriptor: | Arginase 1, MANGANESE (II) ION | | Authors: | Colleluori, D.M, Reczkowski, R.S, Emig, F.A, Cama, E, Cox, J.D, Scolnick, L.R, Compher, K, Jude, K, Han, S, Viola, R.E, Christianson, D.W, Ash, D.E. | | Deposit date: | 2005-05-16 | | Release date: | 2005-12-06 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Probing the role of the hyper-reactive histidine residue of arginase.
Arch.Biochem.Biophys., 444, 2005
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8IGF
 | | Crystal Structure of Human Carbonic Anhydrase II In-complex with 4-Acetylphenylboronic acid at 2.6 A Resolution | | Descriptor: | (4-ethanoylphenyl)boronic acid, Carbonic anhydrase 2, GLYCEROL, ... | | Authors: | Rasheed, S, Huda, N, Fisher, S.Z, Falke, S, Gul, S, Ahmad, M.S, Choudhary, M.I. | | Deposit date: | 2023-02-20 | | Release date: | 2024-02-28 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Identification, crystallization, and first X-ray structure analyses of phenyl boronic acid-based inhibitors of human carbonic anhydrase-II.
Int.J.Biol.Macromol., 267, 2024
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2OX6
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4NJ9
 | | Crystal structure of Fab 8B10 in complex with MPTS | | Descriptor: | 8-methoxypyrene-1,3,6-trisulfonic acid, 8B10 heavy chain, 8B10 light chain, ... | | Authors: | Stanfield, R.L, Romesberg, F.E, Zimmermann, J, Wilson, I.A. | | Deposit date: | 2013-11-08 | | Release date: | 2014-11-12 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Adaptive Mutations Alter Antibody Structure and Dynamics during Affinity Maturation.
Biochemistry, 54, 2015
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8Q39
 | | Crystal structure of YTHDC1 in complex with Compound 21 (ZA_515) | | Descriptor: | 2-chloranyl-N-methyl-9-[[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl]purin-6-amine, SULFATE ION, YTH domain-containing protein 1 | | Authors: | Bedi, R.K, Zalesak, F, Caflisch, A. | | Deposit date: | 2023-08-03 | | Release date: | 2023-12-06 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | Structure-Based Design of a Potent and Selective YTHDC1 Ligand.
J.Med.Chem., 67, 2024
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8Q2R
 | | Crystal structure of YTHDC1 in complex with Compound 3 (ZA_431) | | Descriptor: | 5-chloranyl-~{N},3-dimethyl-1~{H}-pyrazolo[4,3-d]pyrimidin-7-amine, SULFATE ION, YTH domain-containing protein 1 | | Authors: | Bedi, R.K, Zalesak, F, Li, Y, Caflisch, A. | | Deposit date: | 2023-08-03 | | Release date: | 2023-12-06 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structure-Based Design of a Potent and Selective YTHDC1 Ligand.
J.Med.Chem., 67, 2024
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3V4J
 | | First-In-Class Small Molecule Inhibitors of the Single-strand DNA Cytosine Deaminase APOBEC3G | | Descriptor: | 4-[methyl(nitroso)amino]benzene-1,2-diol, DNA dC->dU-editing enzyme APOBEC-3G, ZINC ION | | Authors: | Shandilya, S.M.D, Ali, A, Schiffer, C.A. | | Deposit date: | 2011-12-15 | | Release date: | 2012-02-01 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.04 Å) | | Cite: | First-In-Class Small Molecule Inhibitors of the Single-Strand DNA Cytosine Deaminase APOBEC3G.
Acs Chem.Biol., 7, 2012
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3MZC
 | | Human carbonic ahydrase II in complex with a benzenesulfonamide inhibitor | | Descriptor: | 4-[(cyclopentylcarbamoyl)amino]benzenesulfonamide, Carbonic anhydrase 2, GLYCEROL, ... | | Authors: | Avvaru, B.S, Wagner, J, Robbins, A.H, Mckenna, R. | | Deposit date: | 2010-05-12 | | Release date: | 2011-03-09 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.498 Å) | | Cite: | Selective hydrophobic pocket binding observed within the carbonic anhydrase II active site accommodate different 4-substituted-ureido-benzenesulfonamides and correlate to inhibitor potency.
Chem.Commun.(Camb.), 46, 2010
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5F6J
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7S7W
 | | Crystal structure of iNicSnFR3a Nicotine Sensor precursor binding protein | | Descriptor: | 1,2-ETHANEDIOL, SODIUM ION, iNicSnFR 3.0 Fluorescent Nicotine Sensor precursor binding protein | | Authors: | Fan, C, Shivange, A.V, Looger, L.L, Lester, H.A, Rees, D.C. | | Deposit date: | 2021-09-17 | | Release date: | 2021-10-13 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Structure, Function, and Application of Bacterial ABC Transporters
Ph.D.Thesis,California Institute of Technology, 2020
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6DNA
 | | Crystal structure of T110A mutant human Glutamate oxaloacetate transaminase 1 (GOT1) | | Descriptor: | Aspartate aminotransferase, cytoplasmic, PYRIDOXAL-5'-PHOSPHATE, ... | | Authors: | Assar, Z, Holt, M.C, Stein, A.J, Lairson, L, Lyssiotis, C.A. | | Deposit date: | 2018-06-06 | | Release date: | 2018-11-14 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Biochemical Characterization and Structure-Based Mutational Analysis Provide Insight into the Binding and Mechanism of Action of Novel Aspartate Aminotransferase Inhibitors.
Biochemistry, 57, 2018
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6DVO
 | | Crystal structure of Danio rerio histone deacetylase 6 catalytic domain 2 in complex with Bavarostat | | Descriptor: | 1,2-ETHANEDIOL, 3-fluoro-N-hydroxy-4-[(methyl{[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]decan-1-yl]methyl}amino)methyl]benzamide, Hdac6 protein, ... | | Authors: | Porter, N.J, Christianson, D.W. | | Deposit date: | 2018-06-24 | | Release date: | 2018-08-29 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Histone Deacetylase 6-Selective Inhibitors and the Influence of Capping Groups on Hydroxamate-Zinc Denticity.
J. Med. Chem., 61, 2018
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3EJU
 | | Golgi alpha-Mannosidase II in complex with 5-substituted swainsonine analog:(5S)-5-[2'-oxo-2'-(4-tert-butylphenyl)ethyl]-swainsonine | | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, 1-(4-tert-butylphenyl)-2-[(1S,2R,5S,8R,8aR)-1,2,8-trihydroxyoctahydroindolizin-5-yl]ethanone, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Kuntz, D.A, Shea, K, Rose, D.R. | | Deposit date: | 2008-09-18 | | Release date: | 2009-10-13 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.32 Å) | | Cite: | Structural Investigation of the Binding of 5-Substituted Swainsonine Analogues to Golgi alpha-Mannosidase II.
Chembiochem, 11, 2010
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5FAL
 | | Crystal structure of PvHCT in complex with CoA and p-coumaroyl-shikimate | | Descriptor: | (3~{R},4~{R},5~{R})-5-[(~{E})-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-3,4-bis(oxidanyl)cyclohexene-1-carboxylic acid, COENZYME A, GLYCEROL, ... | | Authors: | Pereira, J.H, Moriarty, N.W, Eudes, A, Yogiswara, S, Wang, G, Benites, V.T, Baidoo, E.E.K, Lee, T.S, Keasling, J.D, Loque, D, Adams, P.D. | | Deposit date: | 2015-12-11 | | Release date: | 2016-02-24 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.861 Å) | | Cite: | Exploiting the Substrate Promiscuity of Hydroxycinnamoyl-CoA:Shikimate Hydroxycinnamoyl Transferase to Reduce Lignin.
Plant Cell.Physiol., 57, 2016
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3VLW
 | | Crystal structure of Sphingomonas sp. A1 alginate-binding protein AlgQ1 in complex with mannuronate-guluronate disaccharide | | Descriptor: | AlgQ1, CALCIUM ION, GLYCEROL, ... | | Authors: | Nishitani, Y, Maruyama, Y, Itoh, T, Mikami, B, Hashimoto, W, Murata, K. | | Deposit date: | 2011-12-05 | | Release date: | 2012-01-25 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Recognition of heteropolysaccharide alginate by periplasmic solute-binding proteins of a bacterial ABC transporter
Biochemistry, 51, 2012
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6ZR4
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6ZR3
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3MVX
 | | X-ray structure of the reduced NikA/1 hybrid, NikA/1-Red | | Descriptor: | (2R,3S)-1,4-DIMERCAPTOBUTANE-2,3-DIOL, (2S,3S)-1,4-DIMERCAPTOBUTANE-2,3-DIOL, 2-[2-[carboxymethyl(phenylmethyl)amino]ethyl-[(2-hydroxyphenyl)methyl]amino]ethanoic acid, ... | | Authors: | Cavazza, C, Bochot, C, Rousselot-Pailley, P, Carpentier, P, Cherrier, M.V, Martin, L, Marchi-Delapierre, C, Fontecilla-Camps, J.C, Menage, S. | | Deposit date: | 2010-05-05 | | Release date: | 2011-02-09 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Crystallographic snapshots of the reaction of aromatic C-H with O(2) catalysed by a protein-bound iron complex
NAT.CHEM., 2, 2010
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3V9Y
 | | Crystal structure of the PPARgamma-LBD complexed with a cercosporamide derivative modulator | | Descriptor: | 4-{4-[({[(9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxo-9,9a-dihydrodibenzo[b,d]furan-4-yl]carbonyl}amino)methyl]naphthalen-2-yl}butanoic acid, Peptide from Nuclear receptor coactivator 1, Peroxisome proliferator-activated receptor gamma | | Authors: | Matsui, Y, Hanzawa, H. | | Deposit date: | 2011-12-28 | | Release date: | 2012-02-01 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Substituents at the naphthalene C3 position of (-)-Cercosporamide derivatives significantly affect the maximal efficacy as PPAR(gamma) partial agonists
Bioorg.Med.Chem.Lett., 22, 2012
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