6PU7
 
 | | Human IDO1 in complex with compound 17 (N-{2-[(4-{N-[(7S)-4-fluorobicyclo[4.2.0]octa-1,3,5-trien-7-yl]-N'-hydroxycarbamimidoyl}-1,2,5-oxadiazol-3-yl)sulfanyl]ethyl}acetamide) | | Descriptor: | Indoleamine 2,3-dioxygenase 1, N-{2-[(4-{N-[(7S)-4-fluorobicyclo[4.2.0]octa-1,3,5-trien-7-yl]-N'-hydroxycarbamimidoyl}-1,2,5-oxadiazol-3-yl)sulfanyl]ethyl}acetamide, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Lesburg, C.A. | | Deposit date: | 2019-07-17 | | Release date: | 2019-12-04 | | Method: | X-RAY DIFFRACTION (2.43 Å) | | Cite: | Discovery of Amino-cyclobutarene-derived Indoleamine-2,3-dioxygenase 1 (IDO1) Inhibitors for Cancer Immunotherapy.
Acs Med.Chem.Lett., 10, 2019
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6HMR
 | | Crystal structure of human Casein Kinase I delta in complex with a photoswitchable 2-Azothiazole-based inhibitor (compound 2) | | Descriptor: | 3-(2,5-dimethoxyphenyl)-~{N}-[4-[4-(4-fluorophenyl)-2-[(~{E})-phenyldiazenyl]-1,3-thiazol-5-yl]pyridin-2-yl]propanamide, Casein kinase I isoform delta, MALONIC ACID | | Authors: | Pichlo, C, Schehr, M, Charl, J, Brunstein, E, Peifer, C, Baumann, U. | | Deposit date: | 2018-09-12 | | Release date: | 2019-09-11 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.782 Å) | | Cite: | 2-Azo-, 2-diazocine-thiazols and 2-azo-imidazoles as photoswitchable kinase inhibitors: limitations and pitfalls of the photoswitchable inhibitor approach.
Photochem. Photobiol. Sci., 18, 2019
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7A17
 | | Crystal structure of the 5-phosphatase domain of Synaptojanin1 bound to its substrate diC8-PI(3,4,5)P3 in complex with a nanobody | | Descriptor: | (2R)-3-{[(R)-{[(1S,2S,3R,4S,5S,6S)-2,6-dihydroxy-3,4,5-tris(phosphonooxy)cyclohexyl]oxy}(hydroxy)phosphoryl]oxy}propane -1,2-diyl dioctanoate, GLYCEROL, Isoform 2 of Synaptojanin-1, ... | | Authors: | Paesmans, J, Galicia, C, Martin, E, Versees, W. | | Deposit date: | 2020-08-12 | | Release date: | 2020-12-30 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.73 Å) | | Cite: | A structure of substrate-bound Synaptojanin1 provides new insights in its mechanism and the effect of disease mutations.
Elife, 9, 2020
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1EOT
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8UZD
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7UDW
 | | Designed pentameric proton channel QQLL | | Descriptor: | De novo designed pentameric proton channel QQLL | | Authors: | Kratochvil, H.T, Thomaston, J.L, Mravic, M, Nicoludis, J, Liu, L, DeGrado, W.F. | | Deposit date: | 2022-03-20 | | Release date: | 2022-04-06 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Transient water wires mediate selective proton transport in designed channel proteins.
Nat.Chem., 15, 2023
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7UDV
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7UDZ
 | | Designed pentameric proton channel LQLL | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, De novo designed pentameric proton channel LQLL | | Authors: | Kratochvil, H.T, Thomaston, J.L, Mravic, M, Nicoludis, J.M, Liu, L, DeGrado, W.F. | | Deposit date: | 2022-03-20 | | Release date: | 2022-04-06 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.48 Å) | | Cite: | Transient water wires mediate selective proton transport in designed channel proteins.
Nat.Chem., 15, 2023
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1EG1
 | | ENDOGLUCANASE I FROM TRICHODERMA REESEI | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, ENDOGLUCANASE I | | Authors: | Kleywegt, G.J, Zou, J.-Y, Jones, T.A. | | Deposit date: | 1996-11-26 | | Release date: | 1997-08-20 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (3.6 Å) | | Cite: | The crystal structure of the catalytic core domain of endoglucanase I from Trichoderma reesei at 3.6 A resolution, and a comparison with related enzymes.
J.Mol.Biol., 272, 1997
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6QCU
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7U3I
 | | GID4 in complex with compound 16 | | Descriptor: | 3-{[(5S)-5-methyl-4,5-dihydro-1,3-thiazol-2-yl]amino}phenol, GLYCEROL, Glucose-induced degradation protein 4 homolog | | Authors: | Chana, C.K, Sicheri, F. | | Deposit date: | 2022-02-27 | | Release date: | 2022-10-05 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.991 Å) | | Cite: | Discovery and Structural Characterization of Small Molecule Binders of the Human CTLH E3 Ligase Subunit GID4.
J.Med.Chem., 65, 2022
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7BGC
 | | human butyrylcholinesterase in complex with a tacrine-methylanacardate hybrid inhibitor | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Nachon, F, Salerno, A, Bolognesi, M.L. | | Deposit date: | 2021-01-06 | | Release date: | 2021-04-28 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Sustainable Drug Discovery of Multi-Target-Directed Ligands for Alzheimer's Disease.
J.Med.Chem., 64, 2021
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7U3J
 | | GID4 in complex with compound 88 | | Descriptor: | (2S)-2-{[(2S)-2-({N-[(2,4-dimethoxyphenyl)methyl]glycyl}amino)-2-(thiophen-2-yl)acetyl]amino}-N-methyl-4-phenylbutanamide, GLYCEROL, Glucose-induced degradation protein 4 homolog | | Authors: | Chana, C.K, Sicheri, F. | | Deposit date: | 2022-02-27 | | Release date: | 2022-10-05 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.642 Å) | | Cite: | Discovery and Structural Characterization of Small Molecule Binders of the Human CTLH E3 Ligase Subunit GID4.
J.Med.Chem., 65, 2022
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8U1F
 | | FGFR2 Kinase Domain Bound to Irreversible Inhibitor Cmpd 10 | | Descriptor: | Fibroblast growth factor receptor 2, GLYCEROL, N-[4-(4-amino-7-methyl-5-{4-[(4-methylpyrimidin-2-yl)oxy]phenyl}-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-methylpropanamide, ... | | Authors: | Valverde, R, Foster, L. | | Deposit date: | 2023-08-31 | | Release date: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (3.33 Å) | | Cite: | Discovery of lirafugratinib (RLY-4008), a highly selective irreversible small-molecule inhibitor of FGFR2.
Proc.Natl.Acad.Sci.USA, 121, 2024
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7U0S
 | | Crystal Structure of FK506-binding protein 1A from Aspergillus fumigatus Bound to Ascomycin | | Descriptor: | (3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,22R,26aS)-8-ethyl-5,19-dihydroxy-3-{(1E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl}-14,16-dimethoxy-4,10,12,18-tetramethyl-5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-hexadecahydro-3H-15,19-epoxypyrido[2,1-c][1,4]oxazacyclotricosine-1,7,20,21(4H,23H)-tetrone, ACETATE ION, FK506-binding protein 1A, ... | | Authors: | DeBouver, N.D, Fox III, D, Hoy, M.J, Heitman, J, Lorimer, D.D, Horanyi, P.S, Edwards, T.E, Seattle Structural Genomics Center for Infectious Disease (SSGCID) | | Deposit date: | 2022-02-18 | | Release date: | 2022-07-27 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structure-Guided Synthesis of FK506 and FK520 Analogs with Increased Selectivity Exhibit In Vivo Therapeutic Efficacy against Cryptococcus.
Mbio, 13, 2022
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7TJ5
 | | SthK closed state, cAMP-bound in the presence of POPA | | Descriptor: | (2R)-1-(hexadecanoyloxy)-3-(phosphonooxy)propan-2-yl (9Z)-octadec-9-enoate, ADENOSINE-3',5'-CYCLIC-MONOPHOSPHATE, Putative transcriptional regulator, ... | | Authors: | Schmidpeter, P.A, Nimigean, C.M. | | Deposit date: | 2022-01-14 | | Release date: | 2022-10-26 | | Last modified: | 2024-06-05 | | Method: | ELECTRON MICROSCOPY (2.41 Å) | | Cite: | Anionic lipids unlock the gates of select ion channels in the pacemaker family.
Nat.Struct.Mol.Biol., 29, 2022
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7TJ6
 | | SthK open state, cAMP-bound in the presence of POPA | | Descriptor: | (2R)-1-(hexadecanoyloxy)-3-(phosphonooxy)propan-2-yl (9Z)-octadec-9-enoate, ADENOSINE-3',5'-CYCLIC-MONOPHOSPHATE, Putative transcriptional regulator, ... | | Authors: | Schmidpeter, P.A, Nimigean, C.M. | | Deposit date: | 2022-01-14 | | Release date: | 2022-10-26 | | Last modified: | 2024-06-05 | | Method: | ELECTRON MICROSCOPY (2.9 Å) | | Cite: | Anionic lipids unlock the gates of select ion channels in the pacemaker family.
Nat.Struct.Mol.Biol., 29, 2022
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6Q13
 | | CRYSTAL STRUCTURE OF LDHA IN COMPLEX WITH COMPOUND NCGC00420737-09 AT 2.00 A RESOLUTION | | Descriptor: | 1,2-ETHANEDIOL, 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, 2-[5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-3-{3-[(5-methylthiophen-2-yl)ethynyl]phenyl}-1H-pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid, ... | | Authors: | Davies, D.R, Dranow, D.M. | | Deposit date: | 2019-08-02 | | Release date: | 2020-09-23 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Pyrazole-Based Lactate Dehydrogenase Inhibitors with Optimized Cell Activity and Pharmacokinetic Properties.
J.Med.Chem., 63, 2020
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6Q1U
 | | Structure of plasmin and peptide complex | | Descriptor: | 1-methyl-1H-1,2,3-triazole, GLY-ARG-ALA-TYR-LYS-SER-LYS-PRO-PRO-ILE-ALA-PHE-PRO-ASP, Plasminogen | | Authors: | Wu, G, Law, R.H.P. | | Deposit date: | 2019-08-06 | | Release date: | 2020-04-15 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.3467 Å) | | Cite: | Application and Structural Analysis of Triazole-Bridged Disulfide Mimetics in Cyclic Peptides.
Angew.Chem.Int.Ed.Engl., 59, 2020
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6QD8
 | | EM structure of a EBOV-GP bound to 4M0368 neutralizing antibody | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Envelope glycoprotein, Envelope glycoprotein,Virion spike glycoprotein,EBOV-GP1, ... | | Authors: | Diskin, R, Cohen-Dvashi, H. | | Deposit date: | 2019-01-01 | | Release date: | 2019-10-02 | | Last modified: | 2020-07-29 | | Method: | ELECTRON MICROSCOPY (3.3 Å) | | Cite: | rVSV-ZEBOV induces a polyclonal and convergent B cell response with potent Ebola virus-neutralizing antibodies
Nat.Med. (N.Y.), 2019
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7BMH
 | | Crystal structure of a light-driven proton pump LR (Mac) from Leptosphaeria maculans | | Descriptor: | EICOSANE, OLEIC ACID, Opsin | | Authors: | Kovalev, K, Zabelskii, D, Dmitrieva, N, Volkov, O, Shevchenko, V, Astashkin, R, Zinovev, E, Gordeliy, V. | | Deposit date: | 2021-01-20 | | Release date: | 2021-07-07 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structure-based insights into evolution of rhodopsins.
Commun Biol, 4, 2021
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8C4C
 | | F-actin decorated by SipA497-669 | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Actin, alpha skeletal muscle, ... | | Authors: | Yuan, B, Wald, J, Marlovits, T.C. | | Deposit date: | 2023-01-03 | | Release date: | 2024-01-17 | | Method: | ELECTRON MICROSCOPY (2.7 Å) | | Cite: | Structural basis for subversion of host cell actin cytoskeleton during Salmonella infection.
Sci Adv, 9, 2023
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7BG0
 | | Fusion of MBP and the backbone of the long-acting amylin analog AM833. | | Descriptor: | Maltose/maltodextrin-binding periplasmic protein,Islet amyloid polypeptide, alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose | | Authors: | Johansson, E. | | Deposit date: | 2021-01-05 | | Release date: | 2021-08-04 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.89 Å) | | Cite: | Development of Cagrilintide, a Long-Acting Amylin Analogue.
J.Med.Chem., 64, 2021
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8UKU
 | | RNA polymerase II elongation complex with Fapy-dG lesion with CMP added | | Descriptor: | DNA-directed RNA polymerase II subunit RPB1, DNA-directed RNA polymerase II subunit RPB11, DNA-directed RNA polymerase II subunit RPB2, ... | | Authors: | Hou, P, Oh, J, Wang, D. | | Deposit date: | 2023-10-15 | | Release date: | 2024-04-24 | | Method: | X-RAY DIFFRACTION (3.6 Å) | | Cite: | Molecular Mechanism of RNA Polymerase II Transcriptional Mutagenesis by the Epimerizable DNA Lesion, Fapy·dG.
J.Am.Chem.Soc., 146, 2024
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8UKQ
 | | RNA polymerase II elongation complex with Fapy-dG lesion in apo state | | Descriptor: | DNA-directed RNA polymerase II subunit RPB1, DNA-directed RNA polymerase II subunit RPB11, DNA-directed RNA polymerase II subunit RPB2, ... | | Authors: | Hou, P, Oh, J, Wang, D. | | Deposit date: | 2023-10-15 | | Release date: | 2024-04-24 | | Method: | X-RAY DIFFRACTION (3.5 Å) | | Cite: | Molecular Mechanism of RNA Polymerase II Transcriptional Mutagenesis by the Epimerizable DNA Lesion, Fapy·dG.
J.Am.Chem.Soc., 146, 2024
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