9GTW
 
 | | Crystal structure of human lysosomal acid-alpha-glucosidase, GAA, in complex with iminosugar compound 3g | | Descriptor: | (2~{S},3~{S},4~{S},5~{S})-2-heptyl-5-(hydroxymethyl)pyrrolidine-3,4-diol, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Sulzenbacher, G, Roig-Zamboni, V, Moracci, M, Parenti, G, Py, S. | | Deposit date: | 2024-09-18 | | Release date: | 2025-10-01 | | Last modified: | 2025-10-08 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | C -Branched Iminosugars as Selective Pharmacological Chaperones of Lysosomal alpha-Glucosidase for the Treatment of Pompe Disease.
J.Med.Chem., 68, 2025
|
|
6DS9
 | | Elongated version of a de novo designed three helix bundle structure (GRa3D) | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, THIOCYANATE ION, ... | | Authors: | Koebke, K.J, Ruckthong, L.R, Meagher, J.L, Stuckey, J.A, Pecoraro, V.L. | | Deposit date: | 2018-06-13 | | Release date: | 2018-10-03 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.34 Å) | | Cite: | Clarifying the Copper Coordination Environment in a de Novo Designed Red Copper Protein.
Inorg Chem, 57, 2018
|
|
6D6K
 | |
6D7H
 | | CTX-M-14 Apoenzyme | | Descriptor: | Beta-lactamase, PHOSPHATE ION, POTASSIUM ION | | Authors: | Kemp, M, Nichols, D, Chen, Y. | | Deposit date: | 2018-04-24 | | Release date: | 2019-07-24 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.801 Å) | | Cite: | The Role of Asp-Asp Short Hydrogen Bond in Maintaining Active Site Integrity of CTX-M Beta-Lactamase
To be Published
|
|
6DSZ
 | |
6DUD
 | | JAK3 with cyanamide CP12 | | Descriptor: | N-[(1S)-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]imidoformamide, SULFATE ION, Tyrosine-protein kinase JAK3 | | Authors: | Vajdos, F.F. | | Deposit date: | 2018-06-20 | | Release date: | 2018-11-28 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.66 Å) | | Cite: | Identification of Cyanamide-Based Janus Kinase 3 (JAK3) Covalent Inhibitors.
J. Med. Chem., 61, 2018
|
|
6D9K
 | | Ternary RsAgo Complex with Guide RNA and Target DNA Containing A-G Non-canonical Pair | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, ACETATE ION, DNA (5'-D(P*TP*CP*GP*TP*CP*AP*CP*CP*TP*GP*GP*GP*CP*AP*GP*TP*AP*AP*C)-3'), ... | | Authors: | Liu, Y, Esyunina, D, Olovnikov, I, Teplova, M, Patel, D.J. | | Deposit date: | 2018-04-30 | | Release date: | 2018-07-25 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Accommodation of Helical Imperfections in Rhodobacter sphaeroides Argonaute Ternary Complexes with Guide RNA and Target DNA.
Cell Rep, 24, 2018
|
|
6DUN
 | | Crystal Structure Analysis of PIN1 | | Descriptor: | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1, TRIHYDROXYARSENITE(III) | | Authors: | Seo, H.-S, Dhe-Paganon, S. | | Deposit date: | 2018-06-21 | | Release date: | 2019-03-06 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | Arsenic targets Pin1 and cooperates with retinoic acid to inhibit cancer-driving pathways and tumor-initiating cells.
Nat Commun, 9, 2018
|
|
6DB4
 | | JAK3 with Cyanamide CP34 | | Descriptor: | N-[(1S)-6-(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]imidoformamide, Tyrosine-protein kinase JAK3 | | Authors: | Vajdos, F.F. | | Deposit date: | 2018-05-02 | | Release date: | 2018-11-28 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.662 Å) | | Cite: | Identification of Cyanamide-Based Janus Kinase 3 (JAK3) Covalent Inhibitors.
J. Med. Chem., 61, 2018
|
|
6DBF
 | |
6D61
 | | Crystal structure of 3-hydroxyanthranilate-3,4-dioxygenase I142P from Cupriavidus metallidurans in complex with 4-Cl-3-HAA | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 3-hydroxyanthranilate 3,4-dioxygenase, 4-CHLORO-3-HYDROXYANTHRANILIC ACID, ... | | Authors: | Yang, Y, Liu, F, Liu, A. | | Deposit date: | 2018-04-19 | | Release date: | 2018-06-06 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.74 Å) | | Cite: | Adapting to oxygen: 3-Hydroxyanthrinilate 3,4-dioxygenase employs loop dynamics to accommodate two substrates with disparate polarities.
J. Biol. Chem., 293, 2018
|
|
6DCX
 | | iASPP-PP-1c structure and targeting of p53 | | Descriptor: | RelA-associated inhibitor, Serine/threonine-protein phosphatase PP1-alpha catalytic subunit | | Authors: | Glover, J.N.M, Zhou, Y, Edwards, R.A. | | Deposit date: | 2018-05-08 | | Release date: | 2019-05-15 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (3.408 Å) | | Cite: | Flexible Tethering of ASPP Proteins Facilitates PP-1c Catalysis.
Structure, 27, 2019
|
|
8JJ5
 | | Porcine uroplakin complex | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Tetraspanin, ... | | Authors: | Oda, T, Yanagisawa, H, Kikkawa, M. | | Deposit date: | 2023-05-29 | | Release date: | 2023-06-14 | | Last modified: | 2025-07-02 | | Method: | ELECTRON MICROSCOPY (3.5 Å) | | Cite: | Cryo-EM elucidates the uroplakin complex structure within liquid-crystalline lipids in the porcine urothelial membrane.
Commun Biol, 6, 2023
|
|
6DDJ
 | | Crystal Structure of the human BRD2 BD2 bromodimain in complex with a Tetrahydroquinoline analogue | | Descriptor: | 1,2-ETHANEDIOL, 4-{[(2S,4R)-1-acetyl-2-methyl-6-(1H-pyrazol-3-yl)-1,2,3,4-tetrahydroquinolin-4-yl]amino}benzonitrile, Bromodomain-containing protein 2 | | Authors: | White, S.W, Yun, M. | | Deposit date: | 2018-05-10 | | Release date: | 2019-11-13 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.05 Å) | | Cite: | Bromodomain-Selective BET Inhibitors Are Potent Antitumor Agents against MYC-Driven Pediatric Cancer.
Cancer Res., 80, 2020
|
|
6D8J
 | |
9H9E
 | | Cryo-EM structure of the human GABAA receptor alpha1 subunit in complex with the assembly factor NACHO/TMEM35A | | Descriptor: | (1S)-2-{[{[(2R)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-1-[(PALMITOYLOXY)METHYL]ETHYL STEARATE, (7S)-4-HYDROXY-N,N,N-TRIMETHYL-9-OXO-7-[(PALMITOYLOXY)METHYL]-3,5,8-TRIOXA-4-PHOSPHAHEXACOSAN-1-AMINIUM 4-OXIDE, 1,2-DIPALMITOYL-SN-GLYCERO-3-PHOSPHATE, ... | | Authors: | Hooda, Y, Sente, A, Judy, R.M, Smalinskaite, L, Peak-Chew, S, Naydenova, K, Malinauskas, T, Hardwick, S.W, Chirgadze, D.Y, Aricescu, A.R, Hegde, R.S. | | Deposit date: | 2024-10-30 | | Release date: | 2024-12-04 | | Method: | ELECTRON MICROSCOPY (3.6 Å) | | Cite: | Mechanism of NACHO-mediated assembly of pentameric ligand-gated ion channels.
Biorxiv, 2024
|
|
6D95
 | | Ternary RsAgo Complex with Guide RNA Paired and Target DNA containing A8-A8' Non-Canonical Pair | | Descriptor: | DNA 24-Mer, MAGNESIUM ION, RNA (5'-R(P*UP*UP*AP*CP*UP*GP*CP*AP*CP*AP*GP*GP*UP*GP*AP*CP*GP*A)-3'), ... | | Authors: | Liu, Y, Esyunina, D, Olovnikov, I, Teplova, M, Patel, D.J. | | Deposit date: | 2018-04-27 | | Release date: | 2018-08-08 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Accommodation of Helical Imperfections in Rhodobacter sphaeroides Argonaute Ternary Complexes with Guide RNA and Target DNA.
Cell Rep, 24, 2018
|
|
6DF6
 | | Crystal structure of estrogen receptor alpha in complex with receptor degrader 16ab | | Descriptor: | (8R)-8-(4-{2-[3-(fluoromethyl)azetidin-1-yl]ethoxy}phenyl)-1,8-dihydro-2H-[1]benzopyrano[4,3-d][1]benzoxepine-5,11-diol, Estrogen receptor, GLYCEROL | | Authors: | Kiefer, J.R, Vinogradova, M, Liang, J, Zhang, B, Ortwine, D.F, Nettles, K.W, Nwachukwu, J.C. | | Deposit date: | 2018-05-14 | | Release date: | 2019-02-20 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Unexpected equivalent potency of a constrained chromene enantiomeric pair rationalized by co-crystal structures in complex with estrogen receptor alpha.
Bioorg. Med. Chem. Lett., 29, 2019
|
|
6DFT
 | | Trypanosoma brucei deoxyhypusine synthase | | Descriptor: | Deoxyhypusine synthase, Deoxyhypusine synthase regulatory subunit, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | | Authors: | Tomchick, D.R, Phillips, M.A, Afanador, G.A. | | Deposit date: | 2018-05-15 | | Release date: | 2018-08-08 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (3.5 Å) | | Cite: | Trypanosomatid Deoxyhypusine Synthase Activity Is Dependent on Shared Active-Site Complementation between Pseudoenzyme Paralogs.
Structure, 26, 2018
|
|
6DAD
 | | 1.65 Angstrom crystal structure of the N97I Ca/CaM:CaV1.2 IQ domain complex | | Descriptor: | CALCIUM ION, Calmodulin-1, Voltage-dependent L-type calcium channel subunit alpha-1C | | Authors: | Wang, K, Van Petegem, F. | | Deposit date: | 2018-05-01 | | Release date: | 2018-10-17 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Arrhythmia mutations in calmodulin cause conformational changes that affect interactions with the cardiac voltage-gated calcium channel.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
|
|
6DI5
 | | CRYSTAL STRUCTURE OF BTK IN COMPLEX WITH COVALENT INHIBITOR | | Descriptor: | 2-(4-phenoxyphenoxy)-6-[(1S,4S)-5-propanoyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridine-3-carboxamide, DIMETHYL SULFOXIDE, Tyrosine-protein kinase BTK | | Authors: | Gardberg, A. | | Deposit date: | 2018-05-22 | | Release date: | 2018-09-05 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | Discovery of potent, highly selective covalent irreversible BTK inhibitors from a fragment hit.
Bioorg. Med. Chem. Lett., 28, 2018
|
|
6DJ8
 | |
6DJL
 | |
6DB0
 | | N-Terminal bromodomain of Human BRD2 with a Tetrahydroquinoline analogue | | Descriptor: | 1,2-ETHANEDIOL, 1-[(2S,4R)-4-[(2-chlorophenyl)amino]-2-methyl-6-(1H-pyrazol-3-yl)-3,4-dihydroquinolin-1(2H)-yl]ethan-1-one, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | Authors: | White, S.W, Yun, M. | | Deposit date: | 2018-05-02 | | Release date: | 2019-11-13 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | N-Terminal bromodomain of Human BRD2 with a Tetrahydroquinoline analogue
To Be Published
|
|
6DBC
 | | Second bromodomain of Human BRD2 with a Tetrahydroquinoline analogue | | Descriptor: | 1,2-ETHANEDIOL, 1-[(2S,4R)-4-[(2-chlorophenyl)amino]-2-methyl-6-(1H-pyrazol-3-yl)-3,4-dihydroquinolin-1(2H)-yl]ethan-1-one, Bromodomain-containing protein 2 | | Authors: | White, S.W, Yun, M. | | Deposit date: | 2018-05-03 | | Release date: | 2019-11-13 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.05 Å) | | Cite: | Second bromodomain of Human BRD2 with a Tetrahydroquinoline analogue
To Be Published
|
|
