8QT1
 
 | | Crystal structure of human Sirt2 in complex with the super-slow substrate TNFn-5 | | Descriptor: | (2S)-2-dodecylsulfanylpropanoic acid, 1,2-ETHANEDIOL, NAD-dependent protein deacetylase sirtuin-2, ... | | Authors: | Friedrich, F, Kalbas, D, Meleshin, M, Einsle, O, Schutkowski, M, Jung, M. | | Deposit date: | 2023-10-12 | | Release date: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | New Super-Slow Substrates as novel Sirtuin-Inhibitors
To Be Published
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8V7B
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8IDX
 | | Structure of p205 HIN | | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, Interferon-activable protein 205-B, ... | | Authors: | Li, Y.L, Jin, T.C. | | Deposit date: | 2023-02-14 | | Release date: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Structure of p205 HIN
to Be published
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7MK8
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6YQH
 | | GH146 beta-L-arabinofuranosidase bound to covalent inhibitor | | Descriptor: | (1~{S},2~{S},3~{S},4~{S})-4-(hydroxymethyl)cyclopentane-1,2,3-triol, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Acetyl-CoA carboxylase, ... | | Authors: | McGregor, N.G.S, Davies, G.J. | | Deposit date: | 2020-04-17 | | Release date: | 2021-01-27 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.41 Å) | | Cite: | Cysteine Nucleophiles in Glycosidase Catalysis: Application of a Covalent beta-l-Arabinofuranosidase Inhibitor.
Angew.Chem.Int.Ed.Engl., 60, 2021
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8V9W
 | | X-ray crystal structure of JGFN4 complexed with fentanyl | | Descriptor: | 1,2-ETHANEDIOL, JGFN4, N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide | | Authors: | Moller, N, Shi, K, Aihara, H. | | Deposit date: | 2023-12-10 | | Release date: | 2024-08-07 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.68 Å) | | Cite: | Identification and biophysical characterization of a novel domain-swapped camelid antibody specific for fentanyl.
J.Biol.Chem., 300, 2024
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5MJI
 | | Crystal Structure of RosB with bound intermediate OHC-RP (8-demethyl-8-formylriboflavin-5'-phosphate) | | Descriptor: | BRAMP domain protein, [(2~{S},3~{R},4~{R})-5-[8-methanoyl-7-methyl-2,4-bis(oxidanylidene)-1~{H}-benzo[g]pteridin-10-ium-10-yl]-2,3,4-tris(oxidanyl)pentyl] dihydrogen phosphate | | Authors: | Konjik, V, Bruenle, S, Demmer, U, Vanselow, A, Sandhoff, R, Mack, M, Ermler, U. | | Deposit date: | 2016-12-01 | | Release date: | 2016-12-28 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | The Crystal Structure of RosB: Insights into the Reaction Mechanism of the First Member of a Family of Flavodoxin-like Enzymes.
Angew. Chem. Int. Ed. Engl., 56, 2017
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7MER
 | | Structure of ALDH4A1 complexed with trans-4-Hydroxy-L-proline | | Descriptor: | 4-HYDROXYPROLINE, DI(HYDROXYETHYL)ETHER, Delta-1-pyrroline-5-carboxylate dehydrogenase, ... | | Authors: | Bogner, A.N, Stiers, K.M, Tanner, J.J. | | Deposit date: | 2021-04-07 | | Release date: | 2021-06-09 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.74 Å) | | Cite: | Structural basis for the stereospecific inhibition of the dual proline/hydroxyproline catabolic enzyme ALDH4A1 by trans-4-hydroxy-L-proline.
Protein Sci., 30, 2021
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7MES
 | | Structure of ALDH4A1 complexed with trans-4-Hydroxy-D-proline | | Descriptor: | (4S)-4-hydroxy-D-proline, DI(HYDROXYETHYL)ETHER, Delta-1-pyrroline-5-carboxylate dehydrogenase, ... | | Authors: | Bogner, A.N, Stiers, K.M, Tanner, J.J. | | Deposit date: | 2021-04-07 | | Release date: | 2021-06-09 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.37 Å) | | Cite: | Structural basis for the stereospecific inhibition of the dual proline/hydroxyproline catabolic enzyme ALDH4A1 by trans-4-hydroxy-L-proline.
Protein Sci., 30, 2021
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5L9D
 | | AFAMIN ANTIBODY FRAGMENT, N14 FAB, L1- GLYCOSYLATED, CRYSTAL FORM I, parsimonious model | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Rupp, B, Naschberger, A. | | Deposit date: | 2016-06-10 | | Release date: | 2016-08-03 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | The N14 anti-afamin antibody Fab: a rare VL1 CDR glycosylation, crystallographic re-sequencing, molecular plasticity and conservative versus enthusiastic modelling.
Acta Crystallogr D Struct Biol, 72, 2016
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8B2J
 | | Crystal structure of human STING in complex with ADU-S100 | | Descriptor: | (1~{R},3~{S},6~{R},8~{R},9~{R},10~{S},12~{S},15~{R},17~{R},18~{R})-8,17-bis(6-aminopurin-9-yl)-3,12-bis(oxidanylidene)-3,12-bis(sulfanyl)-2,4,7,11,13,16-hexaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.2.1.0^{6,10}]octadecane-9,18-diol, CALCIUM ION, SODIUM ION, ... | | Authors: | Nawrotek, A, Vuillard, L, Miallau, L. | | Deposit date: | 2022-09-14 | | Release date: | 2022-11-30 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.174 Å) | | Cite: | Crystal structure of human STING in complex with ADU-S100
To Be Published
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6EFI
 | | SK678 binding region (Siglec + Unique) | | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, COBALT (II) ION, ... | | Authors: | Iverson, T.M. | | Deposit date: | 2018-08-16 | | Release date: | 2020-02-19 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.715 Å) | | Cite: | Origins of glycan selectivity in streptococcal Siglec-like adhesins suggest mechanisms of receptor adaptation.
Nat Commun, 13, 2022
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6I61
 | | Crystal structure of human ERRg LBD in complex with bisphenol-B | | Descriptor: | 1,2-ETHANEDIOL, Estrogen-related receptor gamma, GLYCEROL, ... | | Authors: | Delfosse, V, Blanc, P, Bourguet, W. | | Deposit date: | 2018-11-15 | | Release date: | 2019-07-03 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Insights into the activation mechanism of human estrogen-related receptor gamma by environmental endocrine disruptors.
Cell.Mol.Life Sci., 76, 2019
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6G82
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6FMR
 | | IMISX-EP of Se-PepTSt | | Descriptor: | (2S)-2,3-DIHYDROXYPROPYL(7Z)-PENTADEC-7-ENOATE, Di-or tripeptide:H+ symporter, PHOSPHATE ION | | Authors: | Huang, C.-Y, Olieric, V, Howe, N, Warshamanage, R, Weinert, T, Panepucci, E, Vogeley, L, Basu, S, Diederichs, K, Caffrey, M, Wang, M. | | Deposit date: | 2018-02-02 | | Release date: | 2018-08-29 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | In situ serial crystallography for rapid de novo membrane protein structure determination.
Commun Biol, 1, 2018
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6N48
 | | Structure of beta2 adrenergic receptor bound to BI167107, Nanobody 6B9, and a positive allosteric modulator | | Descriptor: | (2S)-2,3-dihydroxypropyl (7Z)-tetradec-7-enoate, 8-[(1R)-2-{[1,1-dimethyl-2-(2-methylphenyl)ethyl]amino}-1-hydroxyethyl]-5-hydroxy-2H-1,4-benzoxazin-3(4H)-one, Camelid Antibody Fragment, ... | | Authors: | Liu, X, Masoudi, A, Kahsai, A.W, Huang, L.Y, Pani, B, Hirata, K, Ahn, S, Lefkowitz, R.J, Kobilka, B.K. | | Deposit date: | 2018-11-17 | | Release date: | 2019-06-26 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Mechanism of beta2AR regulation by an intracellular positive allosteric modulator.
Science, 364, 2019
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5MA5
 | | GFP-binding DARPin fusion gc_K11 | | Descriptor: | 1,2-ETHANEDIOL, CITRIC ACID, Green fluorescent protein, ... | | Authors: | Hansen, S, Stueber, J, Ernst, P, Koch, A, Bojar, D, Batyuk, A, Plueckthun, A. | | Deposit date: | 2016-11-03 | | Release date: | 2017-11-08 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Design and applications of a clamp for Green Fluorescent Protein with picomolar affinity.
Sci Rep, 7, 2017
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6PFC
 | | Crystal structure of TS-DHFR from Cryptosporidium hominis in complex with NADPH, FdUMP and 2-(2-(4-((2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl)benzamido)-4-methoxyphenyl)acetic acid | | Descriptor: | 5-FLUORO-2'-DEOXYURIDINE-5'-MONOPHOSPHATE, Bifunctional dihydrofolate reductase-thymidylate synthase, METHOTREXATE, ... | | Authors: | Czyzyk, D.J, Valhondo, M, Jorgensen, W.L, Anderson, K.S. | | Deposit date: | 2019-06-21 | | Release date: | 2019-10-16 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.689 Å) | | Cite: | Structure activity relationship towards design of cryptosporidium specific thymidylate synthase inhibitors.
Eur.J.Med.Chem., 183, 2019
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5MKY
 | | BROMODOMAIN OF HUMAN BRD9 WITH 4-chloro-2-methyl-5-((2-methyl-1,2,3,4-tetrahydroisoquinolin-5-yl)amino)pyridazin-3(2H)-one | | Descriptor: | 4-chloranyl-2-methyl-5-[(2-methyl-3,4-dihydro-1~{H}-isoquinolin-5-yl)amino]pyridazin-3-one, Bromodomain-containing protein 9 | | Authors: | Chung, C.-W. | | Deposit date: | 2016-12-05 | | Release date: | 2017-12-20 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | Discovery of a Potent, Cell Penetrant, and Selective p300/CBP-Associated Factor (PCAF)/General Control Nonderepressible 5 (GCN5) Bromodomain Chemical Probe.
J. Med. Chem., 60, 2017
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8S02
 | | BzdNO-benzoyl-CoA complex | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BzdN, BzdO, ... | | Authors: | Ermler, U, Boll, M, Fuchs, J, Demmer, U. | | Deposit date: | 2024-02-13 | | Release date: | 2025-03-05 | | Last modified: | 2025-09-17 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Enzymatic Birch reduction via hydrogen atom transfer at [4Fe-4S]-OH 2 and [8Fe-9S] clusters.
Nat Commun, 16, 2025
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8S2R
 | | BzdNO in partially coenzyme A - free state | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BzdN, BzdO, ... | | Authors: | Ermler, U, Boll, M, Fuchs, J, Demmer, U. | | Deposit date: | 2024-02-19 | | Release date: | 2025-03-05 | | Last modified: | 2025-09-17 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Enzymatic Birch reduction via hydrogen atom transfer at [4Fe-4S]-OH 2 and [8Fe-9S] clusters.
Nat Commun, 16, 2025
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8QMX
 | | OPR3 wildtype in complex with NADPH4 | | Descriptor: | 12-oxophytodienoate reductase 3, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, FLAVIN MONONUCLEOTIDE, ... | | Authors: | Bijelic, A, Macheroux, P, Kerschbaumer, B. | | Deposit date: | 2023-09-25 | | Release date: | 2024-01-17 | | Last modified: | 2024-04-10 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Loop 6 and the beta-hairpin flap are structural hotspots that determine cofactor specificity in the FMN-dependent family of ene-reductases.
Febs J., 291, 2024
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5ITA
 | | Crystal Structure of BRAF Kinase Domain Bound to AZ-VEM | | Descriptor: | N-{2-cyano-3-[(3-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)amino]phenyl}propane-1-sulfonamide, Serine/threonine-protein kinase B-raf | | Authors: | Wu, Y, Gavathiotis, E. | | Deposit date: | 2016-03-16 | | Release date: | 2016-08-10 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | An integrated model of RAF inhibitor action predicts inhibitor activity against oncogenic BRAF signaling
Cancer Cell, 30, 2016
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7PN4
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7PN8
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