5ODY
 
 | | Galectin-3C in complex with dithiogalactoside derivative | | Descriptor: | 5,6-bis(fluoranyl)-3-[[(2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,5-bis(oxidanyl)-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxan-2-yl]sulfanyl-3,5-bis(oxidanyl)oxan-4-yl]oxymethyl]chromen-2-one, Galectin-3 | | Authors: | Kumar, R, Peterson, K, Nilsson, U.J, Logan, D.T. | | Deposit date: | 2017-07-07 | | Release date: | 2018-05-23 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.149 Å) | | Cite: | Systematic Tuning of Fluoro-galectin-3 Interactions Provides Thiodigalactoside Derivatives with Single-Digit nM Affinity and High Selectivity.
J. Med. Chem., 61, 2018
|
|
5OBA
 | |
5OE3
 | | Crystal structure of the N-terminal domain of PqsA in complex with anthraniloyl-AMP (crystal form 1) | | Descriptor: | 1,2-ETHANEDIOL, 5'-O-[(S)-[(2-aminobenzoyl)oxy](hydroxy)phosphoryl]adenosine, ACETATE ION, ... | | Authors: | Witzgall, F, Ewert, W, Blankenfeldt, W. | | Deposit date: | 2017-07-07 | | Release date: | 2017-09-06 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.43 Å) | | Cite: | Structures of the N-Terminal Domain of PqsA in Complex with Anthraniloyl- and 6-Fluoroanthraniloyl-AMP: Substrate Activation in Pseudomonas Quinolone Signal (PQS) Biosynthesis.
Chembiochem, 18, 2017
|
|
6SC6
 | | dAb3/HOIP-RBR apo structure | | Descriptor: | CHLORIDE ION, E3 ubiquitin-protein ligase RNF31, SULFATE ION, ... | | Authors: | Tsai, Y.-C.I, House, D, Rittinger, K. | | Deposit date: | 2019-07-23 | | Release date: | 2019-11-27 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Single-Domain Antibodies as Crystallization Chaperones to Enable Structure-Based Inhibitor Development for RBR E3 Ubiquitin Ligases.
Cell Chem Biol, 27, 2020
|
|
6SCG
 | | Structure of AdhE form 1 | | Descriptor: | 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Aldehyde-alcohol dehydrogenase, ... | | Authors: | Lovering, A.L, Bragginton, E. | | Deposit date: | 2019-07-24 | | Release date: | 2020-08-26 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | High-resolution structure of the alcohol dehydrogenase domain of the bifunctional bacterial enzyme AdhE.
Acta Crystallogr.,Sect.F, 76, 2020
|
|
6SCQ
 | |
6SCS
 | |
7CKV
 | | Crystal structure of Cyanobacteriochrome GAF domain in Pr state | | Descriptor: | MAGNESIUM ION, PHYCOCYANOBILIN, RcaE | | Authors: | Nagae, T, Koizumi, T, Hirose, Y, Mishima, M. | | Deposit date: | 2020-07-19 | | Release date: | 2021-05-05 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | Structural basis of the protochromic green/red photocycle of the chromatic acclimation sensor RcaE.
Proc.Natl.Acad.Sci.USA, 118, 2021
|
|
5OFS
 | | X-ray structure of a zinc binding GB1 mutant | | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, 1,2-ETHANEDIOL, ... | | Authors: | Rothlisberger, U, Bozkurt, E, Hovius, R, Perez, M.A.S, Browning, N.J. | | Deposit date: | 2017-07-11 | | Release date: | 2018-04-04 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Genetic Algorithm Based Design and Experimental Characterization of a Highly Thermostable Metalloprotein.
J. Am. Chem. Soc., 140, 2018
|
|
7C6P
 | | Bromodomain-containing 4 BD2 in complex with 3',4',7,8- Tetrahydroxyflavonoid | | Descriptor: | 2-[3,4-bis(oxidanyl)phenyl]-7,8-bis(oxidanyl)chromen-4-one, Bromodomain-containing protein 4 | | Authors: | Li, J, Yu, K, Luo, Y, Zheng, W, Liang, W, Zhu, J. | | Deposit date: | 2020-05-22 | | Release date: | 2021-05-12 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | Discovery of the natural product 3',4',7,8-tetrahydroxyflavone as a novel and potent selective BRD4 bromodomain 2 inhibitor.
J Enzyme Inhib Med Chem, 36, 2021
|
|
5OHL
 | | K6-specific affimer bound to K6 diUb | | Descriptor: | GLYCEROL, K6-specific affimer, POLYETHYLENE GLYCOL (N=34), ... | | Authors: | Michel, M.A, Komander, D. | | Deposit date: | 2017-07-17 | | Release date: | 2017-10-04 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Ubiquitin Linkage-Specific Affimers Reveal Insights into K6-Linked Ubiquitin Signaling.
Mol. Cell, 68, 2017
|
|
5OE8
 | | Structure of large terminase from the thermophilic bacteriophage D6E (Crystal form 2) | | Descriptor: | CHLORIDE ION, Large subunit terminase | | Authors: | Xu, R.G, Jenkins, H.T, Greive, S.J, Antson, A.A. | | Deposit date: | 2017-07-07 | | Release date: | 2017-10-11 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structure of the large terminase from a hyperthermophilic virus reveals a unique mechanism for oligomerization and ATP hydrolysis.
Nucleic Acids Res., 45, 2017
|
|
5OIC
 | | InhA (T2A mutant) complexed with (4-((1H-pyrazol-1-yl)methyl)phenyl)methanol | | Descriptor: | 2-ETHOXYETHANOL, Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | | Authors: | Convery, M.A. | | Deposit date: | 2017-07-18 | | Release date: | 2018-02-14 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | Screening of a Novel Fragment Library with Functional Complexity against Mycobacterium tuberculosis InhA.
ChemMedChem, 13, 2018
|
|
7CHO
 | | Crystal structure of SARS-CoV-2 antibody P5A-1D2 with RBD | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Spike protein S1, antibody P5A-1D2 heavy chain, ... | | Authors: | Wang, X, Zhang, L, Ge, J, Wang, R, Zhang, Q. | | Deposit date: | 2020-07-06 | | Release date: | 2021-05-19 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.561 Å) | | Cite: | Potent and protective IGHV3-53/3-66 public antibodies and their shared escape mutant on the spike of SARS-CoV-2.
Nat Commun, 12, 2021
|
|
5OIO
 | | InhA (T2A mutant) complexed with 5-((3,5-dimethyl-1H-pyrazol-1-yl)methyl)-N-ethyl-1,3,4-thiadiazol-2-amine | | Descriptor: | 5-[(3,5-dimethylpyrazol-1-yl)methyl]-~{N}-ethyl-1,3,4-thiadiazol-2-amine, Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE | | Authors: | Convery, M.A. | | Deposit date: | 2017-07-19 | | Release date: | 2018-02-14 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.74 Å) | | Cite: | Screening of a Novel Fragment Library with Functional Complexity against Mycobacterium tuberculosis InhA.
ChemMedChem, 13, 2018
|
|
6SE4
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with (+)-JD1, an Organometallic BET Bromodomain Inhibitor | | Descriptor: | (+)-JD1, 1,2-ETHANEDIOL, Bromodomain-containing protein 4, ... | | Authors: | Krojer, T, Hassell-Hart, S, Picaud, S, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Filippakopoulos, P, Spencer, J, von Delft, F, Structural Genomics Consortium (SGC) | | Deposit date: | 2019-07-29 | | Release date: | 2019-08-14 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.38 Å) | | Cite: | Crystal Structure of the first bromodomain of human BRD4 in complex with (+)-JD1, an Organometallic BET Bromodomain Inhibitor
To Be Published
|
|
5OF8
 | | Cu nitrite reductase serial data at varying temperatures 190K 0.48MGy | | Descriptor: | ACETATE ION, COPPER (II) ION, Copper-containing nitrite reductase, ... | | Authors: | Horrell, S, Kekilli, D, Strange, R.W, Hough, M.A. | | Deposit date: | 2017-07-10 | | Release date: | 2018-05-23 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.34 Å) | | Cite: | Enzyme catalysis captured using multiple structures from one crystal at varying temperatures.
IUCrJ, 5, 2018
|
|
5OFD
 | | Cu nitrite reductase serial data at varying temperatures 190K 0.48MGy | | Descriptor: | COPPER (II) ION, Copper-containing nitrite reductase, NITRIC OXIDE | | Authors: | Horrell, S, Kekilli, D, Strange, R.W, Hough, M.A. | | Deposit date: | 2017-07-10 | | Release date: | 2018-05-23 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Enzyme catalysis captured using multiple structures from one crystal at varying temperatures.
IUCrJ, 5, 2018
|
|
5OKO
 | | Crystal structure of human SHIP2 Phosphatase-C2 double mutant F593D/L597D | | Descriptor: | 1,2-ETHANEDIOL, 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 2 | | Authors: | Le Coq, J, Lietha, D. | | Deposit date: | 2017-07-25 | | Release date: | 2017-08-23 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Structural basis for interdomain communication in SHIP2 providing high phosphatase activity.
Elife, 6, 2017
|
|
7C2Z
 | | Bromodomain-containing 4 BD1 in complex with 3',4',7,8-Tetrahydroxyflavone | | Descriptor: | 2-[3,4-bis(oxidanyl)phenyl]-7,8-bis(oxidanyl)chromen-4-one, Bromodomain-containing protein 4, FORMIC ACID | | Authors: | Li, J, Zhu, J. | | Deposit date: | 2020-05-10 | | Release date: | 2021-05-12 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Discovery of the natural product 3',4',7,8-tetrahydroxyflavone as a novel and potent selective BRD4 bromodomain 2 inhibitor.
J Enzyme Inhib Med Chem, 36, 2021
|
|
7CE4
 | | Tankyrase2 catalytic domain in complex with K-476 | | Descriptor: | 5-[3-[[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]methyl]-2-oxidanylidene-4H-quinazolin-1-yl]-2-fluoranyl-benzenecarbonitrile, Poly [ADP-ribose] polymerase tankyrase-2, SULFATE ION, ... | | Authors: | Takahashi, Y, Suzuki, M, Saito, J. | | Deposit date: | 2020-06-22 | | Release date: | 2021-05-12 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | The dual pocket binding novel tankyrase inhibitor K-476 enhances the efficacy of immune checkpoint inhibitor by attracting CD8 + T cells to tumors.
Am J Cancer Res, 11, 2021
|
|
6SF5
 | | Mn-containing form of the ribonucleotide reductase NrdB protein from Leeuwenhoekiella blandensis | | Descriptor: | MANGANESE (II) ION, Ribonucleoside-diphosphate reductase, beta subunit 1 | | Authors: | Hasan, M, Rozman Grinberg, I, Sjoberg, B.M, Logan, D.T. | | Deposit date: | 2019-08-01 | | Release date: | 2019-08-28 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Class Id ribonucleotide reductase utilizes a Mn2(IV,III) cofactor and undergoes large conformational changes on metal loading.
J.Biol.Inorg.Chem., 24, 2019
|
|
5OLV
 | | Structure of the A2A-StaR2-bRIL562-LUAA47070 complex at 2.0A obtained from in meso soaking experiments. | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 4-(3,3-dimethylbutanoylamino)-3,5-bis(fluoranyl)-~{N}-(1,3-thiazol-2-yl)benzamide, Adenosine receptor A2a,Soluble cytochrome b562,Adenosine receptor A2a, ... | | Authors: | Rucktooa, P, Cheng, R.K.Y, Segala, E, Geng, T, Errey, J.C, Brown, G.A, Cooke, R, Marshall, F.H, Dore, A.S. | | Deposit date: | 2017-07-28 | | Release date: | 2018-01-17 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.998 Å) | | Cite: | Towards high throughput GPCR crystallography: In Meso soaking of Adenosine A2A Receptor crystals.
Sci Rep, 8, 2018
|
|
5OCX
 | | Crystal structure of ACPA E4 in complex with CII-C-13-CIT | | Descriptor: | 1,2-ETHANEDIOL, CII-C-13-CIT, Fab fragment anti-citrullinated protein antibody E4 - light chain, ... | | Authors: | Dobritzsch, D, Ge, C, Holmdahl, R. | | Deposit date: | 2017-07-04 | | Release date: | 2018-07-04 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Structural Basis of Cross-Reactivity of Anti-Citrullinated Protein Antibodies.
Arthritis Rheumatol, 71, 2019
|
|
7CHS
 | | Crystal structure of SARS-CoV-2 antibody P22A-1D1 with RBD | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Spike protein S1, antibody P22A-1D1 heavy chain, ... | | Authors: | Wang, X, Zhang, L, Ge, J, Wang, R, Zhang, Q. | | Deposit date: | 2020-07-06 | | Release date: | 2021-05-19 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.401 Å) | | Cite: | Potent and protective IGHV3-53/3-66 public antibodies and their shared escape mutant on the spike of SARS-CoV-2.
Nat Commun, 12, 2021
|
|
