5JX0
 
 | | Temperature sensitive D4 mutant L110F | | Descriptor: | CHLORIDE ION, GLYCEROL, Uracil-DNA glycosylase | | Authors: | Schormann, N, Chattopadhyay, D. | | Deposit date: | 2016-05-12 | | Release date: | 2017-02-08 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Poxvirus uracil-DNA glycosylase-An unusual member of the family I uracil-DNA glycosylases.
Protein Sci., 25, 2016
|
|
6C4A
 | | Crystal structure of 3-nitropropionate modified isocitrate lyase from Mycobacterium tuberculosis with pyruvate | | Descriptor: | 3-NITROPROPANOIC ACID, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Kreitler, D.F, Ray, S, Murkin, A.S, Gulick, A.M. | | Deposit date: | 2018-01-11 | | Release date: | 2018-06-06 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | The Nitro Group as a Masked Electrophile in Covalent Enzyme Inhibition.
ACS Chem. Biol., 13, 2018
|
|
8A3T
 | | S. cerevisiae APC/C-Cdh1 complex | | Descriptor: | Anaphase-promoting complex subunit 1, Anaphase-promoting complex subunit 11, Anaphase-promoting complex subunit 2, ... | | Authors: | Barford, D, Vazquez-Fernandez, E, Zhang, Z, Yang, J. | | Deposit date: | 2022-06-09 | | Release date: | 2022-08-31 | | Method: | ELECTRON MICROSCOPY (3.5 Å) | | Cite: | Cryo-EM structure of the S. cerevisiae APC/C-Cdh1 complex
To Be Published
|
|
6XUZ
 | | CRYSTAL STRUCTURE OF BRD4-BD1 WITH COMPOUND 4 | | Descriptor: | 6-[1-[(2~{S})-1-methoxypropan-2-yl]-6-[(3~{S})-3-methylmorpholin-4-yl]imidazo[4,5-c]pyridin-2-yl]-3-methyl-~{N}-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine, Bromodomain-containing protein 4 | | Authors: | Bader, G, Kessler, D, Wolkerstorfer, B. | | Deposit date: | 2020-01-21 | | Release date: | 2020-07-08 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.07 Å) | | Cite: | PI by NMR: Probing CH-pi Interactions in Protein-Ligand Complexes by NMR Spectroscopy.
Angew.Chem.Int.Ed.Engl., 59, 2020
|
|
7ZZO
 | | HDAC2 in complex with an inhibitor | | Descriptor: | 2-(cyclohexylazaniumyl)ethanesulfonate, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Cleasby, A, Tisi, D. | | Deposit date: | 2022-05-25 | | Release date: | 2022-09-21 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Fragment-Based Discovery of a Novel, Brain Penetrant, Orally Active HDAC2 Inhibitor.
Acs Med.Chem.Lett., 13, 2022
|
|
8FLP
 | | NMR Solution Structure of LvIC analogue | | Descriptor: | Alpha-conotoxin LvIC analogue | | Authors: | Harvey, P.J, Craik, D.J. | | Deposit date: | 2022-12-22 | | Release date: | 2023-02-08 | | Last modified: | 2023-02-22 | | Method: | SOLUTION NMR | | Cite: | Discovery, Characterization, and Engineering of LvIC, an alpha 4/4-Conotoxin That Selectively Blocks Rat alpha 6/ alpha 3 beta 4 Nicotinic Acetylcholine Receptors.
J.Med.Chem., 66, 2023
|
|
4YGW
 | | RNase S in complex with stabilized S peptide | | Descriptor: | 1-hydroxypropan-2-one, Ribonuclease A C2, S-peptide: ACE-LYS-GLU-THR-ALA-ALA-HCS-LYS-PHE-GLU-HCS-GLN-HIS-MET-ASP-SER, ... | | Authors: | Assem, N, Ferreira, D, Wolan, D.W, Dawson, P.E. | | Deposit date: | 2015-02-26 | | Release date: | 2015-07-01 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.18 Å) | | Cite: | Acetone-Linked Peptides: A Convergent Approach for Peptide Macrocyclization and Labeling.
Angew.Chem.Int.Ed.Engl., 54, 2015
|
|
7ZZT
 | | Ligand binding to HDAC2 | | Descriptor: | 1,2-ETHANEDIOL, 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, CALCIUM ION, ... | | Authors: | Cleasby, A, Tisi, D. | | Deposit date: | 2022-05-26 | | Release date: | 2022-09-21 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.56 Å) | | Cite: | Fragment-Based Discovery of a Novel, Brain Penetrant, Orally Active HDAC2 Inhibitor.
Acs Med.Chem.Lett., 13, 2022
|
|
7ZZP
 | | Structure of HDAC2 complexed with an inhibitory ligand | | Descriptor: | (2S)-2-HYDROXYPROPANOIC ACID, 1,2-ETHANEDIOL, 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, ... | | Authors: | Cleasby, A, Tisi, D. | | Deposit date: | 2022-05-25 | | Release date: | 2022-09-21 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.52 Å) | | Cite: | Fragment-Based Discovery of a Novel, Brain Penetrant, Orally Active HDAC2 Inhibitor.
Acs Med.Chem.Lett., 13, 2022
|
|
7ZZR
 | | HDAC2 in complex with inhibitory ligand | | Descriptor: | 1,2-ETHANEDIOL, 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, CALCIUM ION, ... | | Authors: | Cleasby, A, Tisi, D. | | Deposit date: | 2022-05-26 | | Release date: | 2022-09-21 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (2.168 Å) | | Cite: | Fragment-Based Discovery of a Novel, Brain Penetrant, Orally Active HDAC2 Inhibitor.
Acs Med.Chem.Lett., 13, 2022
|
|
4YIC
 | | CRYSTAL STRUCTURE OF A TRAP TRANSPORTER SOLUTE BINDING PROTEIN (IPR025997) FROM BORDETELLA BRONCHISEPTICA RB50 (BB0280, TARGET EFI-500035) WITH BOUND PICOLINIC ACID | | Descriptor: | ACETATE ION, CALCIUM ION, IMIDAZOLE, ... | | Authors: | Vetting, M.W, Al Obaidi, N.F, Toro, R, Morisco, L.L, Benach, J, Koss, J, Wasserman, S.R, Attonito, J.D, Scott Glenn, A, Chamala, S, Chowdhury, S, Lafleur, J, Love, J, Seidel, R.D, Whalen, K.L, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI) | | Deposit date: | 2015-03-01 | | Release date: | 2015-04-01 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | CRYSTAL STRUCTURE OF A TRAP TRANSPORTER SOLUTE BINDING PROTEIN (IPR025997) FROM BORDETELLA BRONCHISEPTICA RB50 (BB0280, TARGET EFI-500035) WITH BOUND PICOLINIC ACID
To be published
|
|
5KHT
 | | Crystal structure of the N-terminal fragment of tropomyosin isoform Tpm1.1 at 1.5 A resolution | | Descriptor: | DI(HYDROXYETHYL)ETHER, Tropomyosin alpha-1 chain,General control protein GCN4 | | Authors: | Kostyukova, A.S, Krieger, I, Yoon, Y.-H, Tolkatchev, D, Samatey, F.A. | | Deposit date: | 2016-06-15 | | Release date: | 2017-06-21 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.4964 Å) | | Cite: | Structural destabilization of tropomyosin induced by the cardiomyopathy-linked mutation R21H.
Protein Sci., 27, 2018
|
|
7ZZW
 | | Ligand binding to HDAC2 | | Descriptor: | 1,2-ETHANEDIOL, 2-(cyclohexylazaniumyl)ethanesulfonate, CALCIUM ION, ... | | Authors: | Cleasby, A, Tisi, D. | | Deposit date: | 2022-05-26 | | Release date: | 2022-09-21 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | Fragment-Based Discovery of a Novel, Brain Penetrant, Orally Active HDAC2 Inhibitor.
Acs Med.Chem.Lett., 13, 2022
|
|
7ZZS
 | | HDAC2 complexed with an inhibitory ligand | | Descriptor: | (5~{S})-5-(4-chlorophenyl)pyrrolidin-2-one, 1,2-ETHANEDIOL, 2-(cyclohexylazaniumyl)ethanesulfonate, ... | | Authors: | Cleasby, A, Tisi, D. | | Deposit date: | 2022-05-26 | | Release date: | 2022-09-21 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Fragment-Based Discovery of a Novel, Brain Penetrant, Orally Active HDAC2 Inhibitor.
Acs Med.Chem.Lett., 13, 2022
|
|
4Y9D
 | | Crystal structure of LigD in complex with NADH from Sphingobium sp. strain SYK-6 | | Descriptor: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, C alpha-dehydrogenase | | Authors: | Pereira, J.H, McAndrew, R.P, Heins, R.A, Sale, K.L, Simmons, B.A, Adams, P.D. | | Deposit date: | 2015-02-17 | | Release date: | 2016-03-09 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.012 Å) | | Cite: | Structural and Biochemical Characterization of the Early and Late Enzymes in the Lignin beta-Aryl Ether Cleavage Pathway from Sphingobium sp. SYK-6.
J.Biol.Chem., 291, 2016
|
|
7ZZU
 | | Inhibitory Ligand binding to HDAC2 | | Descriptor: | 1,2-ETHANEDIOL, 2-[4-[(2~{R},4~{S})-4-phenylpyrrolidin-2-yl]carbonylpiperazin-1-yl]pyridine-3-carbonitrile, 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, ... | | Authors: | Cleasby, A, Tisi, D. | | Deposit date: | 2022-05-26 | | Release date: | 2022-09-21 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Fragment-Based Discovery of a Novel, Brain Penetrant, Orally Active HDAC2 Inhibitor.
Acs Med.Chem.Lett., 13, 2022
|
|
5F96
 | |
8A0B
 | | Inhibitor binding to HDAC2 | | Descriptor: | 1,2-ETHANEDIOL, 1,3-dihydroisoindol-2-yl-[(2R,4S)-4-phenylpyrrolidin-1-ium-2-yl]methanone, 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, ... | | Authors: | Cleasby, A, Tisi, D. | | Deposit date: | 2022-05-27 | | Release date: | 2022-09-21 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.746 Å) | | Cite: | Fragment-Based Discovery of a Novel, Brain Penetrant, Orally Active HDAC2 Inhibitor.
Acs Med.Chem.Lett., 13, 2022
|
|
6C1S
 | | Phosphoinositide 3-Kinase gamma bound to an pyrrolopyridinone Inhibitor | | Descriptor: | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION, {4-[2-(5,6-dimethoxypyridin-3-yl)-5-oxo-5,7-dihydro-6H-pyrrolo[3,4-b]pyridin-6-yl]-1H-pyrazol-1-yl}acetonitrile | | Authors: | Jacobs, M.D, Griffin, J.P. | | Deposit date: | 2018-01-05 | | Release date: | 2018-06-27 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.31 Å) | | Cite: | Design and Synthesis of a Novel Series of Orally Bioavailable, CNS-Penetrant, Isoform Selective Phosphoinositide 3-Kinase gamma (PI3K gamma ) Inhibitors with Potential for the Treatment of Multiple Sclerosis (MS).
J. Med. Chem., 61, 2018
|
|
6XWQ
 | |
5K1R
 | |
8FEF
 | | Structure of Mce1 transporter from Mycobacterium smegmatis (Map0) | | Descriptor: | ABC transporter, ATP-binding protein,Green fluorescent protein chimera, ABC-transporter integral membrane protein, ... | | Authors: | Chen, J, Bhabha, G, Ekiert, D.C. | | Deposit date: | 2022-12-06 | | Release date: | 2023-02-22 | | Last modified: | 2023-08-23 | | Method: | ELECTRON MICROSCOPY (2.71 Å) | | Cite: | Structure of an endogenous mycobacterial MCE lipid transporter.
Nature, 620, 2023
|
|
8FED
 | | Structure of Mce1-LucB complex from Mycobacterium smegmatis (Map1) | | Descriptor: | ABC transporter, ATP-binding protein,Green fluorescent protein chimera, ABC-transporter integral membrane protein, ... | | Authors: | Chen, J, Bhabha, G, Ekiert, D.C. | | Deposit date: | 2022-12-06 | | Release date: | 2023-02-22 | | Last modified: | 2023-08-23 | | Method: | ELECTRON MICROSCOPY (2.76 Å) | | Cite: | Structure of an endogenous mycobacterial MCE lipid transporter.
Nature, 620, 2023
|
|
8FEE
 | | Structure of Mce1 transporter from Mycobacterium smegmatis in the absence of LucB (Map2) | | Descriptor: | ABC transporter, ATP-binding protein,Green fluorescent protein chimera, ABC-transporter integral membrane protein, ... | | Authors: | Chen, J, Bhabha, G, Ekiert, D.C. | | Deposit date: | 2022-12-06 | | Release date: | 2023-02-22 | | Last modified: | 2023-08-23 | | Method: | ELECTRON MICROSCOPY (2.9 Å) | | Cite: | Structure of an endogenous mycobacterial MCE lipid transporter.
Nature, 620, 2023
|
|
6XCH
 | |
