7ODK
 
 | | Plant peptide hormone receptor H1 | | 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: | Roman, A.O, Jimenez-Sandoval, P, Santiago, J. | | Deposit date: | 2021-04-29 | | Release date: | 2022-02-16 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | HSL1 and BAM1/2 impact epidermal cell development by sensing distinct signaling peptides.
Nat Commun, 13, 2022
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2PSP
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8QBY
 | | Respiratory complex I from Paracoccus denitrificans in MSP2N2 nanodiscs | | Descriptor: | 1,2-DIACYL-GLYCEROL-3-SN-PHOSPHATE, 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1,2-Distearoyl-sn-glycerophosphoethanolamine, ... | | Authors: | Ivanov, B.S, Bridges, H.R, Hirst, J. | | Deposit date: | 2023-08-25 | | Release date: | 2024-09-11 | | Last modified: | 2025-03-26 | | Method: | ELECTRON MICROSCOPY (2.3 Å) | | Cite: | Structure of the turnover-ready state of an ancestral respiratory complex I.
Nat Commun, 15, 2024
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4XZW
 | | Endo-glucanase chimera C10 | | Descriptor: | 1,4,7,10,13,16-HEXAOXACYCLOOCTADECANE, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CALCIUM ION, ... | | Authors: | Lee, C.C, Chang, C.J, Ho, T.H.D, Chao, Y.C, Wang, A.H.J. | | Deposit date: | 2015-02-05 | | Release date: | 2016-02-10 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Endo-glucanase chimera C10
To Be Published
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5F13
 | | Structure of Mn bound DUF89 from Saccharomyces cerevisiae | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, MANGANESE (II) ION, ... | | Authors: | Nocek, B, Skarina, T, Joachimiak, A, Savchenko, A, Yakunin, A. | | Deposit date: | 2015-11-30 | | Release date: | 2016-03-30 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.393 Å) | | Cite: | A family of metal-dependent phosphatases implicated in metabolite damage-control.
Nat.Chem.Biol., 12, 2016
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6GY0
 | | mPI3Kd IN COMPLEX WITH AZ3 | | Descriptor: | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform, ~{N}-[4-methyl-5-(1-oxidanylidene-7-sulfamoyl-isoindol-5-yl)-1,3-thiazol-2-yl]ethanamide | | Authors: | Petersen, J. | | Deposit date: | 2018-06-27 | | Release date: | 2019-02-06 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | A class of highly selective inhibitors bind to an active state of PI3K gamma.
Nat.Chem.Biol., 15, 2019
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5SET
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1(cc(nn1C)c2ccccn2)NC(=O)c3c(ccc(n3)C4CC4)Nc5cncnc5, micromolar IC50=>1.66968 | | Descriptor: | 6-cyclopropyl-N-[1-methyl-3-(pyridin-2-yl)-1H-pyrazol-5-yl]-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide, MAGNESIUM ION, ZINC ION, ... | | Authors: | Joseph, C, Groebke-Zbinden, K, Benz, J, Schlatter, D, Rudolph, M.G. | | Deposit date: | 2022-01-21 | | Release date: | 2022-10-12 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios.
J.Comput.Aided Mol.Des., 36, 2022
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5ZV2
 | | FGFR-1 in complex with ligand lenvatinib | | Descriptor: | 4-{3-chloro-4-[(cyclopropylcarbamoyl)amino]phenoxy}-7-methoxyquinoline-6-carboxamide, Fibroblast growth factor receptor 1 | | Authors: | Matsuki, M, Hoshi, T, Yamamoto, Y, Ikemori-Kawada, M, Minoshima, Y, Funahashi, Y, Matsui, J. | | Deposit date: | 2018-05-09 | | Release date: | 2018-07-11 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.86 Å) | | Cite: | Lenvatinib inhibits angiogenesis and tumor fibroblast growth factor signaling pathways in human hepatocellular carcinoma models.
Cancer Med, 7, 2018
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2PSV
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6GTU
 | | 17beta-hydroxysteroid dehydrogenase 14 variant T205 in complex with fragment J6 | | Descriptor: | 17-beta-hydroxysteroid dehydrogenase 14, CHLORIDE ION, N-(1,3-benzodioxol-5-ylmethyl)cyclopentanamine, ... | | Authors: | Bertoletti, N, Heine, A, Marchais-Oberwinkler, S, Klebe, G. | | Deposit date: | 2018-06-19 | | Release date: | 2019-07-03 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | X-ray Crystallographic Fragment screening and Hit Optimization
To Be Published
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6TOH
 | | Crystal structure of human BCL6 BTB domain in complex with compound 6 | | Descriptor: | 1,2-ETHANEDIOL, 2-chloranyl-4-[(1,3-dimethyl-2-oxidanylidene-benzimidazol-5-yl)amino]pyridine-3-carbonitrile, ALA-TRP-VAL-ILE-PRO-ALA, ... | | Authors: | Collie, G.W, Shetty, K, Rodrigues, M.J, Le Bihan, Y.-V, van Montfort, R.L.M. | | Deposit date: | 2019-12-11 | | Release date: | 2020-04-22 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | AchievingIn VivoTarget Depletion through the Discovery and Optimization of Benzimidazolone BCL6 Degraders.
J.Med.Chem., 63, 2020
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4Y2T
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6GJ9
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6DT1
 | | Crystal structure of the ligase from bacteriophage T4 complexed with DNA intermediate | | Descriptor: | 2,3-DIHYDROXY-1,4-DITHIOBUTANE, ADENOSINE MONOPHOSPHATE, CHLORIDE ION, ... | | Authors: | Shi, K, Aihara, H. | | Deposit date: | 2018-06-14 | | Release date: | 2018-09-19 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | T4 DNA ligase structure reveals a prototypical ATP-dependent ligase with a unique mode of sliding clamp interaction.
Nucleic Acids Res., 46, 2018
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6PDI
 | | Human PIM1 bound to benzothiophene inhibitor 224 | | Descriptor: | 1,2-ETHANEDIOL, 4-(5-{[(3-aminophenyl)methyl]carbamoyl}thiophen-2-yl)-1-benzothiophene-2-carboxamide, GLYCEROL, ... | | Authors: | Godoi, P.H.C, Fala, A.M, Santiago, A.S, Ramos, P.Z, Sriranganadane, D, Mascarello, A, Segretti, N, Azevedo, H, Guimaraes, C.R.W, Arruda, P, Elkins, J.M, Counago, R.M, Structural Genomics Consortium (SGC) | | Deposit date: | 2019-06-19 | | Release date: | 2019-07-24 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Human PIM1
To Be Published
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5BP8
 | | ent-Copalyl diphosphate synthase from Streptomyces platensis | | Descriptor: | 1,2-ETHANEDIOL, Ent-copalyl diphosphate synthase, SULFATE ION | | Authors: | Osipiuk, J, Hatzos-Skintges, C, Endres, M, Babnigg, G, Rudolf, J.D, Ma, M, Chang, C.-Y, Shen, B, Joachimiak, A, Enzyme Discovery for Natural Product Biosynthesis (NatPro), Midwest Center for Structural Genomics (MCSG) | | Deposit date: | 2015-05-27 | | Release date: | 2015-06-10 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structure of the ent-Copalyl Diphosphate Synthase PtmT2 from Streptomyces platensis CB00739, a Bacterial Type II Diterpene Synthase.
J.Am.Chem.Soc., 138, 2016
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2PYC
 | | Crystal structure of a monomeric phospholipase A2 from Russell's viper at 1.5A resolution | | Descriptor: | ACETATE ION, ACETONITRILE, Phospholipase A2 VRV-PL-VIIIa, ... | | Authors: | Kumar, S, Singh, N, Sharma, S, Kaur, P, Betzel, C, Singh, T.P. | | Deposit date: | 2007-05-16 | | Release date: | 2007-05-29 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Crystal structure of a monomeric phospholipase A2 from Russell's viper at 1.5A resolution
To be Published
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8A7N
 | | Crystal Structure of human Brachyury G177D variant in complex with (S)-N-(3-aminopropyl)-3-((1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl)amino)-N-methylbenzamide (CF-2-125) | | Descriptor: | N-(3-azanylpropyl)-3-[[(3S)-1-(2-fluorophenyl)-2-oxidanylidene-pyrrolidin-3-yl]amino]-N-methyl-benzamide, PHOSPHATE ION, T-box transcription factor T | | Authors: | Newman, J.A, Gavard, A, Aitkenhead, H, Imprachim, N, Sherestha, L, Burgess-Brown, N.A, von Delft, F, Bountra, C, Gileadi, O. | | Deposit date: | 2022-06-21 | | Release date: | 2022-10-05 | | Last modified: | 2025-02-26 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structural insights into human brachyury DNA recognition and discovery of progressible binders for cancer therapy.
Nat Commun, 16, 2025
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6TBH
 | | Structure of a beta galactosidase with inhibitor | | Descriptor: | 5-[ethyl(methyl)amino]-~{N}-[6-[[(1~{S},2~{R},3~{S},4~{R})-2-(hydroxymethyl)-3,4-bis(oxidanyl)cyclopentyl]amino]hexyl]naphthalene-1-sulfonamide, ACETATE ION, Beta-galactosidase, ... | | Authors: | Offen, W, Davies, G. | | Deposit date: | 2019-11-01 | | Release date: | 2020-08-19 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Mechanistic Insights into the Chaperoning of Human Lysosomal-Galactosidase Activity: Highly Functionalized Aminocyclopentanes and C -5a-Substituted Derivatives of 4- epi -Isofagomine.
Molecules, 25, 2020
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9BWS
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5XVG
 | | Crystal Structure of PAK4 in complex with inhibitor CZH226 | | Descriptor: | 1,2-ETHANEDIOL, ETHANOL, Serine/threonine-protein kinase PAK 4, ... | | Authors: | Zhao, F, Li, H. | | Deposit date: | 2017-06-27 | | Release date: | 2018-02-07 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structure-Based Design of 6-Chloro-4-aminoquinazoline-2-carboxamide Derivatives as Potent and Selective p21-Activated Kinase 4 (PAK4) Inhibitors.
J. Med. Chem., 61, 2018
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6DMK
 | | A multiconformer ligand model of an isoxazolyl-benzimidazole ligand bound to the bromodomain of human CREBBP | | Descriptor: | 1,2-ETHANEDIOL, 5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[2-(morpholin-4-yl)ethyl]-2-(2-phenylethyl)-1H-benzimidazole, CREB-binding protein, ... | | Authors: | Hudson, B.M, van Zundert, G, Keedy, D.A, Fonseca, R, Heliou, A, Suresh, P, Borrelli, K, Day, T, Fraser, J.S, van den Bedem, H. | | Deposit date: | 2018-06-05 | | Release date: | 2018-12-19 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.66 Å) | | Cite: | qFit-ligand Reveals Widespread Conformational Heterogeneity of Drug-Like Molecules in X-Ray Electron Density Maps.
J. Med. Chem., 61, 2018
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7ALV
 | | Crystal Structure of NLRP3 NACHT domain in complex with a potent inhibitor | | Descriptor: | 1-[4-chloranyl-2,6-di(propan-2-yl)phenyl]-3-[4-(2-oxidanylpropan-2-yl)furan-2-yl]sulfonyl-urea, ADENOSINE-5'-DIPHOSPHATE, NACHT, ... | | Authors: | Dekker, C, Hinniger, A. | | Deposit date: | 2020-10-07 | | Release date: | 2021-10-20 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.835 Å) | | Cite: | Crystal Structure of NLRP3 NACHT Domain With an Inhibitor Defines Mechanism of Inflammasome Inhibition.
J.Mol.Biol., 433, 2021
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6TCZ
 | | Leishmania tarentolae proteasome 20S subunit complexed with LXE408 | | Descriptor: | Proteasome endopeptidase complex, Proteasome subunit alpha type, Proteasome subunit beta, ... | | Authors: | Srinivas, H. | | Deposit date: | 2019-11-07 | | Release date: | 2020-08-26 | | Last modified: | 2024-05-22 | | Method: | ELECTRON MICROSCOPY (3.4 Å) | | Cite: | Discovery and Characterization of Clinical Candidate LXE408 as a Kinetoplastid-Selective Proteasome Inhibitor for the Treatment of Leishmaniases.
J.Med.Chem., 63, 2020
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6GRO
 | | Human CSNK1G3 bound to SB-223133 | | Descriptor: | 1,2-ETHANEDIOL, 4-[5-(2-azanylpyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]cyclohexan-1-ol, CHLORIDE ION, ... | | Authors: | Szklarz, M, Vollmar, M, von Delft, F, Bountra, C, Knapp, S, Edwards, A.M, Arrowsmith, C, Elkins, J.M. | | Deposit date: | 2018-06-12 | | Release date: | 2018-06-20 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | CSNK1G3 bound to SB-223133
To Be Published
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