8EOI
 
 | | Structure of a human EMC:human Cav1.2 channel complex in GDN detergent | | Descriptor: | (3beta,14beta,17beta,25R)-3-[4-methoxy-3-(methoxymethyl)butoxy]spirost-5-en, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Chen, Z, Mondal, A, Abderemane-Ali, F, Minor, D.L. | | Deposit date: | 2022-10-03 | | Release date: | 2023-05-24 | | Last modified: | 2023-07-26 | | Method: | ELECTRON MICROSCOPY (3.4 Å) | | Cite: | EMC chaperone-Ca V structure reveals an ion channel assembly intermediate.
Nature, 619, 2023
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6E6M
 | | Crystal structure of human cellular retinol-binding protein 1 in complex with cannabidiorcin (CBDO) | | Descriptor: | (1'R,2'R)-4,5'-dimethyl-2'-(prop-1-en-2-yl)-1',2',3',4'-tetrahydro[1,1'-biphenyl]-2,6-diol, Retinol-binding protein 1 | | Authors: | Silvaroli, J.A, Horwitz, S, Banerjee, S, Kiser, P.D, Golczak, M. | | Deposit date: | 2018-07-25 | | Release date: | 2019-02-13 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Abnormal Cannabidiol Modulates Vitamin A Metabolism by Acting as a Competitive Inhibitor of CRBP1.
Acs Chem.Biol., 14, 2019
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8EX6
 | | Human S1P transporter Spns2 in an inward-facing open conformation (state 1*) | | Descriptor: | (2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl dihydrogen phosphate, Sphingosine-1-phosphate transporter SPNS2 | | Authors: | Ahmed, S, Zhao, H, Dai, Y, Lee, C.H. | | Deposit date: | 2022-10-24 | | Release date: | 2023-05-31 | | Last modified: | 2024-06-19 | | Method: | ELECTRON MICROSCOPY (3.54 Å) | | Cite: | Structural and functional insights into Spns2-mediated transport of sphingosine-1-phosphate.
Cell, 186, 2023
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6IES
 | | Onion lachrymatory factor synthase (LFS) containing (E)-2-propen 1-ol (crotyl alcohol) | | Descriptor: | (2E)-but-2-en-1-ol, Lachrymatory-factor synthase | | Authors: | Sato, Y, Arakawa, T, Takabe, J, Masamura, N, Tsuge, N, Imai, S, Fushinobu, S. | | Deposit date: | 2018-09-17 | | Release date: | 2019-09-18 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Dissecting the Stereocontrolled Conversion of Short-Lived Sulfenic Acid by Lachrymatory Factor Synthase.
Acs Catalysis, 10, 2020
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8EX4
 | | Human S1P transporter Spns2 in an inward-facing open conformation (state 1) | | Descriptor: | (2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl dihydrogen phosphate, Sphingosine-1-phosphate transporter SPNS2 | | Authors: | Ahmed, S, Zhao, H, Dai, Y, Lee, C.H. | | Deposit date: | 2022-10-24 | | Release date: | 2023-05-31 | | Last modified: | 2024-06-19 | | Method: | ELECTRON MICROSCOPY (2.93 Å) | | Cite: | Structural and functional insights into Spns2-mediated transport of sphingosine-1-phosphate.
Cell, 186, 2023
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6EI1
 | | Crystal structure of the covalent complex between deubiquitinase ZUFSP (ZUP1) and Ubiquitin-PA | | Descriptor: | GLYCEROL, MALONATE ION, Polyubiquitin-B, ... | | Authors: | Pichlo, C, Baumann, U, Hofmann, K, Hermanns, T. | | Deposit date: | 2017-09-16 | | Release date: | 2018-03-07 | | Last modified: | 2019-10-16 | | Method: | X-RAY DIFFRACTION (1.732 Å) | | Cite: | A family of unconventional deubiquitinases with modular chain specificity determinants.
Nat Commun, 9, 2018
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6E5T
 | | Crystal structure of human cellular retinol binding protein 1 in complex with abnormal-cannabidiorcin (Abn-CBDO) | | Descriptor: | (1'R,2'R)-5',6-dimethyl-2'-(prop-1-en-2-yl)-1',2',3',4'-tetrahydro[1,1'-biphenyl]-2,4-diol, Retinol-binding protein 1 | | Authors: | Silvaroli, J.A, Horwitz, S, Banerjee, S, Kiser, P.D, Golczak, M. | | Deposit date: | 2018-07-23 | | Release date: | 2019-02-13 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Abnormal Cannabidiol Modulates Vitamin A Metabolism by Acting as a Competitive Inhibitor of CRBP1.
Acs Chem.Biol., 14, 2019
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6CHW
 | | Estrogen Receptor Alpha Y537S covalently bound to antagonist H3B-5942. | | Descriptor: | 1,2-ETHANEDIOL, 4-[(2-{4-[(1E)-1-(1H-indazol-5-yl)-2-phenylbut-1-en-1-yl]phenoxy}ethyl)amino]-N,N-dimethylbutanamide, DIMETHYL SULFOXIDE, ... | | Authors: | Larsen, N.A. | | Deposit date: | 2018-02-23 | | Release date: | 2018-03-21 | | Last modified: | 2020-02-26 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Discovery of Selective Estrogen Receptor Covalent Antagonists for the Treatment of ER alphaWTand ER alphaMUTBreast Cancer.
Cancer Discov, 8, 2018
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6CIR
 | | Human Cytochrome P450 17A1 in complex with inhibitor: abiraterone C6 oxime | | Descriptor: | 6-oxime-17-(3-pyridyl)-androst-16-en-3-ol, PROTOPORPHYRIN IX CONTAINING FE, Steroid 17-alpha-hydroxylase/17,20 lyase | | Authors: | Scott, E.E, Fehl, C. | | Deposit date: | 2018-02-25 | | Release date: | 2018-06-06 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.648 Å) | | Cite: | Structure-Based Design of Inhibitors with Improved Selectivity for Steroidogenic Cytochrome P450 17A1 over Cytochrome P450 21A2.
J. Med. Chem., 61, 2018
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6MZQ
 | | TAS-120 in reversible binding mode with FGFR1 | | Descriptor: | 1-[(3S)-3-{4-amino-3-[(3,5-dimethoxyphenyl)ethynyl]-1H-pyrazolo[3,4-d]pyrimidin-1-yl}pyrrolidin-1-yl]prop-2-en-1-one, Fibroblast growth factor receptor 1 | | Authors: | Kalyukina, M, Squire, C.J. | | Deposit date: | 2018-11-05 | | Release date: | 2019-01-16 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | TAS-120 Cancer Target Binding: Defining Reactivity and Revealing the First Fibroblast Growth Factor Receptor 1 (FGFR1) Irreversible Structure.
ChemMedChem, 14, 2019
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6MZW
 | | TAS-120 covalent complex with FGFR1 | | Descriptor: | 1-[(3S)-3-{4-amino-3-[(3,5-dimethoxyphenyl)ethynyl]-1H-pyrazolo[3,4-d]pyrimidin-1-yl}pyrrolidin-1-yl]prop-2-en-1-one, Fibroblast growth factor receptor 1, SULFATE ION | | Authors: | Kalyukina, M, Squire, C.J. | | Deposit date: | 2018-11-05 | | Release date: | 2019-01-16 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | TAS-120 Cancer Target Binding: Defining Reactivity and Revealing the First Fibroblast Growth Factor Receptor 1 (FGFR1) Irreversible Structure.
ChemMedChem, 14, 2019
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6CQ9
 | | K2P2.1(TREK-1):ML402 complex | | Descriptor: | CADMIUM ION, HEXADECANE, N-((E,2S,3R)-1,3-DIHYDROXYOCTADEC-4-EN-2-YL)PALMITAMIDE, ... | | Authors: | Lolicato, M, Minor, D.L. | | Deposit date: | 2018-03-14 | | Release date: | 2018-04-11 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | K2P2.1 (TREK-1)-activator complexes reveal a cryptic selectivity filter binding site.
Nature, 547, 2017
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6CBX
 | | Crystal structure of human SET and MYND Domain Containing protein 2 with MTF1497 | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, N-lysine methyltransferase SMYD2, ... | | Authors: | ZENG, H, DONG, A, Hutchinson, A, Seitova, A, TATLOCK, J, KUMPF, R, OWEN, A, TAYLOR, A, Casimiro-Garcia, A, Bountra, C, Arrowsmith, C.H, Edwards, A.M, BROWN, P.J, WU, H, Structural Genomics Consortium (SGC) | | Deposit date: | 2018-02-05 | | Release date: | 2018-03-14 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Crystal structure of human SET and MYND Domain Containing protein 2 with MTF1497
to be published
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6IB0
 | | The structure of MKK7 in complex with the covalent 4-amino-pyrazolopyrimidine 3a | | Descriptor: | 1-[(3~{R})-3-(4-azanyl-3-ethynyl-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]prop-2-en-1-one, Dual specificity mitogen-activated protein kinase kinase 7, TETRAETHYLENE GLYCOL | | Authors: | Wolle, P, Hardick, J, Mueller, M.P, Rauh, D. | | Deposit date: | 2018-11-28 | | Release date: | 2019-02-27 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Targeting the MKK7-JNK (Mitogen-Activated Protein Kinase Kinase 7-c-Jun N-Terminal Kinase) Pathway with Covalent Inhibitors.
J.Med.Chem., 62, 2019
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6CEH
 | | Design, Synthesis, X-ray and Biological Activities of Selenides Bearing the Benzenesulfonamide Moiety as New Class of Agents for Prevention of Diabetic Cerebrovascular Pathology | | Descriptor: | 4-[(prop-2-en-1-yl)selanyl]benzene-1-sulfonamide, Carbonic anhydrase 2, GLYCEROL, ... | | Authors: | Peat, T.S, Angeli, A, di Cesare Mannelli, L, Trallori, E, Ghelardini, C, Carta, F, Supuran, C.T. | | Deposit date: | 2018-02-11 | | Release date: | 2018-05-23 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.43 Å) | | Cite: | Design, Synthesis, and X-ray of Selenides as New Class of Agents for Prevention of Diabetic Cerebrovascular Pathology.
ACS Med Chem Lett, 9, 2018
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8FAI
 | | Cryo-EM structure of the Agrobacterium T-pilus | | Descriptor: | (7Z,19R,22S,25R)-22,25,26-trihydroxy-16,22-dioxo-17,21,23-trioxa-22lambda~5~-phosphahexacos-7-en-19-yl (9Z)-octadec-9-enoate, Protein virB2 | | Authors: | Kreida, S, Narita, A, Johnson, M.D, Tocheva, E.I, Das, A, Jensen, G.J, Ghosal, D. | | Deposit date: | 2022-11-27 | | Release date: | 2024-03-13 | | Method: | ELECTRON MICROSCOPY (3 Å) | | Cite: | Cryo-EM structure of the Agrobacterium tumefaciens T4SS-associated T-pilus reveals stoichiometric protein-phospholipid assembly.
Structure, 31, 2023
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6EN4
 | | SF3b core in complex with a splicing modulator | | Descriptor: | PHD finger-like domain-containing protein 5A, Splicing factor 3B subunit 1, Splicing factor 3B subunit 3, ... | | Authors: | Cretu, C, Pena, V. | | Deposit date: | 2017-10-04 | | Release date: | 2018-06-20 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (3.08 Å) | | Cite: | Structural Basis of Splicing Modulation by Antitumor Macrolide Compounds.
Mol. Cell, 70, 2018
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6N8Y
 | | Hsp90-beta bound to PU-11-trans | | Descriptor: | 9-[(2E)-but-2-en-1-yl]-8-[(3,4,5-trimethoxyphenyl)methyl]-9H-purin-6-amine, Heat shock protein HSP 90-beta | | Authors: | Huck, J.D, Que, N.L.S, Gewirth, D.T. | | Deposit date: | 2018-11-30 | | Release date: | 2019-07-03 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.553908 Å) | | Cite: | Structures of Hsp90 alpha and Hsp90 beta bound to a purine-scaffold inhibitor reveal an exploitable residue for drug selectivity.
Proteins, 87, 2019
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6FDK
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6N3P
 | | Crosslinked AcpP=FabZ complex from E. coli Type II FAS | | Descriptor: | 3-hydroxyacyl-[acyl-carrier-protein] dehydratase FabZ, Acyl carrier protein, N~3~-{(2R)-4-[(dihydroxyphosphanyl)oxy]-2-hydroxy-3,3-dimethylbutanoyl}-N-(3-{[(1Z)-pent-1-en-1-yl]sulfonyl}propyl)-beta-alaninamide | | Authors: | Smith, J.L, Dodge, G.J. | | Deposit date: | 2018-11-15 | | Release date: | 2019-03-13 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structural and dynamical rationale for fatty acid unsaturation inEscherichia coli.
Proc. Natl. Acad. Sci. U.S.A., 116, 2019
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6FKJ
 | | Tubulin-TUB075 complex | | Descriptor: | (5~{S})-2-[(~{E})-~{N}-(2-ethoxyphenyl)-~{C}-methyl-carbonimidoyl]-3-oxidanyl-5-phenyl-cyclohex-2-en-1-one, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, ... | | Authors: | Prota, A.E, Steinmetz, M.O, Priego, E.-M. | | Deposit date: | 2018-01-24 | | Release date: | 2018-03-21 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.148 Å) | | Cite: | High-affinity ligands of the colchicine domain in tubulin based on a structure-guided design.
Sci Rep, 8, 2018
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6KJZ
 | | Crystal structure of PDE4D catalytic domain complexed with compound 1 | | Descriptor: | 5,9-dihydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H,6H-pyrano[3,2-b]xanthen-6-one, MAGNESIUM ION, ZINC ION, ... | | Authors: | Huang, Y.-Y, He, X, Luo, H.-B. | | Deposit date: | 2019-07-23 | | Release date: | 2020-03-18 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.200001 Å) | | Cite: | Discovery and Optimization of alpha-Mangostin Derivatives as Novel PDE4 Inhibitors for the Treatment of Vascular Dementia.
J.Med.Chem., 63, 2020
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6KLI
 | | Crystal Structure of the Zea Mays laccase 3 complexed with sinapyl | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 4-[(1E)-3-hydroxyprop-1-en-1-yl]-2,6-dimethoxyphenol, ... | | Authors: | Xie, T, Liu, Z.C, Wang, G.G. | | Deposit date: | 2019-07-30 | | Release date: | 2020-01-01 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structural basis for monolignol oxidation by a maize laccase.
Nat.Plants, 6, 2020
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6N8X
 | | Hsp90-alpha bound to PU-11-trans | | Descriptor: | 9-[(2E)-but-2-en-1-yl]-8-[(3,4,5-trimethoxyphenyl)methyl]-9H-purin-6-amine, Heat shock protein HSP 90-alpha | | Authors: | Huck, J.D, Que, N.L.S, Gewirth, D.T. | | Deposit date: | 2018-11-30 | | Release date: | 2019-07-03 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.49484479 Å) | | Cite: | Structures of Hsp90 alpha and Hsp90 beta bound to a purine-scaffold inhibitor reveal an exploitable residue for drug selectivity.
Proteins, 87, 2019
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3NYA
 | | Crystal structure of the human beta2 adrenergic receptor in complex with the neutral antagonist alprenolol | | Descriptor: | (2S)-1-[(1-methylethyl)amino]-3-(2-prop-2-en-1-ylphenoxy)propan-2-ol, Beta-2 adrenergic receptor, Lysozyme, ... | | Authors: | Brown, M.A, Wacker, D, Fenalti, G, Katritch, V, Abagyan, R, Cherezov, V, Stevens, R.C, GPCR Network (GPCR) | | Deposit date: | 2010-07-14 | | Release date: | 2010-08-11 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (3.16 Å) | | Cite: | Conserved Binding Mode of Human beta(2) Adrenergic Receptor Inverse Agonists and Antagonist Revealed by X-ray Crystallography
J.Am.Chem.Soc., 132, 2010
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