4KLV
 
 | | Crystal structure of a GNAT superfamily acetyltransferase PA4794 in complex with 4-methylumbelliferyl phosphate | | Descriptor: | 1,2-ETHANEDIOL, 4-methylumbelliferyl phosphate, SULFATE ION, ... | | Authors: | Majorek, K.A, Chruszcz, M, Joachimiak, A, Minor, W, Midwest Center for Structural Genomics (MCSG) | | Deposit date: | 2013-05-07 | | Release date: | 2013-05-22 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Structural, Functional, and Inhibition Studies of a Gcn5-related N-Acetyltransferase (GNAT) Superfamily Protein PA4794: A NEW C-TERMINAL LYSINE PROTEIN ACETYLTRANSFERASE FROM PSEUDOMONAS AERUGINOSA.
J.Biol.Chem., 288, 2013
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6QTK
 | | 2.31A structure of gepotidacin with S.aureus DNA gyrase and doubly nicked DNA | | Descriptor: | (3~{R})-3-[[4-(3,4-dihydro-2~{H}-pyrano[2,3-c]pyridin-6-ylmethylamino)piperidin-1-yl]methyl]-1,4,7-triazatricyclo[6.3.1.0^{4,12}]dodeca-6,8(12),9-triene-5,11-dione, DNA (5'-D(*AP*GP*CP*CP*GP*TP*AP*G*GP*GP*TP*AP*CP*CP*TP*AP*CP*GP*GP*CP*T)-3'), DNA gyrase subunit A, ... | | Authors: | Bax, B.D. | | Deposit date: | 2019-02-25 | | Release date: | 2019-03-13 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.31 Å) | | Cite: | Mechanistic and Structural Basis for the Actions of the Antibacterial Gepotidacin against Staphylococcus aureus Gyrase.
Acs Infect Dis., 5, 2019
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7U56
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4ZS0
 | | Human Aurora A catalytic domain bound to SB-6-OH | | Descriptor: | 5-hydroxy-1'H-1,2'-bibenzimidazol-2(3H)-one, Aurora kinase A | | Authors: | Marcaida, M.J, Kilchmann, F, Schick, T, Reymond, J.L. | | Deposit date: | 2015-05-12 | | Release date: | 2016-07-20 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Discovery of a Selective Aurora A Kinase Inhibitor by Virtual Screening.
J.Med.Chem., 59, 2016
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9DB7
 | | Crystal structure of NDM-1 complexed with compound 22 | | Descriptor: | GLYCEROL, Metallo-beta-lactamase type 2, ZINC ION, ... | | Authors: | Jacobs, L.M.C, Chen, Y. | | Deposit date: | 2024-08-23 | | Release date: | 2025-09-03 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Hit to Lead Optimization of Heteroaryl Phosphonates Reversible, Broad-Spectrum Inhibitors of Serine and Metallo Carbapenemases.
To Be Published
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8AY9
 | | X-RAY CRYSTAL STRUCTURE OF THE CsPYL1(V112L, T135L,F137I, T153I, V168A)-ABA-HAB1 TERNARY COMPLEX | | Descriptor: | (2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid, Abscisic acid receptor PYL1, CHLORIDE ION, ... | | Authors: | Infantes, L, Albert, A. | | Deposit date: | 2022-09-02 | | Release date: | 2023-03-22 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.281 Å) | | Cite: | Structure-guided engineering of a receptor-agonist pair for inducible activation of the ABA adaptive response to drought.
Sci Adv, 9, 2023
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4ZRO
 | | 2.1 A X-Ray Structure of FIPV-3CLpro bound to covalent inhibitor | | Descriptor: | 3C-like proteinase, Bounded inhibitor of N-(tert-butoxycarbonyl)-L-seryl-L-valyl-N-{(2S)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pentan-2-yl}-L-leucinamide, DIMETHYL SULFOXIDE | | Authors: | St John, S.E, Mesecar, A.D. | | Deposit date: | 2015-05-12 | | Release date: | 2015-10-14 | | Last modified: | 2025-04-02 | | Method: | X-RAY DIFFRACTION (2.0566 Å) | | Cite: | X-ray structure and inhibition of the feline infectious peritonitis virus 3C-like protease: Structural implications for drug design.
Bioorg.Med.Chem.Lett., 25, 2015
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180L
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8AY7
 | | X-RAY CRYSTAL STRUCTURE OF THE CsPYL1(V112L, T135L,F137I, T153I, V168A)-iSB7-HAB1 TERNARY COMPLEX | | Descriptor: | Abscisic acid receptor PYL1, CHLORIDE ION, GLYCEROL, ... | | Authors: | Infantes, L, Albert, A. | | Deposit date: | 2022-09-02 | | Release date: | 2023-03-22 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.131 Å) | | Cite: | Structure-guided engineering of a receptor-agonist pair for inducible activation of the ABA adaptive response to drought.
Sci Adv, 9, 2023
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7L1X
 | | Structure of human CK2 alpha kinase (catalytic subunit) with the inhibitor 108600. | | Descriptor: | (2~{Z})-6-[[2,6-bis(chloranyl)phenyl]methylsulfonyl]-2-[[4-oxidanyl-3-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]phenyl]methylidene]-4~{H}-1,4-benzothiazin-3-one, Casein kinase II subunit alpha, GLYCEROL, ... | | Authors: | Rechkoblit, O, Aggarwal, A.K. | | Deposit date: | 2020-12-15 | | Release date: | 2021-08-11 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Simultaneous CK2/TNIK/DYRK1 inhibition by 108600 suppresses triple negative breast cancer stem cells and chemotherapy-resistant disease.
Nat Commun, 12, 2021
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6BQ2
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6QQU
 | | Crystal structure of TrmD, a tRNA-(N1G37) methyltransferase, from Mycobacterium abscessus in complex with inhibitor | | Descriptor: | 5-azanyl-3-(1~{H}-indol-6-yl)-1~{H}-pyrazole-4-carbonitrile, tRNA (guanine-N(1)-)-methyltransferase | | Authors: | Thomas, S.E, Whitehouse, A.J, Coyne, A.G, Abell, C, Mendes, V, Blundell, T.L. | | Deposit date: | 2019-02-19 | | Release date: | 2019-09-18 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | Development of Inhibitors againstMycobacterium abscessustRNA (m1G37) Methyltransferase (TrmD) Using Fragment-Based Approaches.
J.Med.Chem., 62, 2019
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6QML
 | | UCHL3 in complex with synthetic, K27-linked diubiquitin | | Descriptor: | 1,2-ETHANEDIOL, BROMIDE ION, CHLORIDE ION, ... | | Authors: | Murachelli, A.G, Sixma, T.K. | | Deposit date: | 2019-02-07 | | Release date: | 2020-02-26 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | K27-Linked Diubiquitin Inhibits UCHL3 via an Unusual Kinetic Trap.
Cell Chem Biol, 28, 2021
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9BG1
 | | Tri-complex of Compound-3, KRAS G12V, and CypA | | Descriptor: | (2R)-N-[(1P,7S,9S,13R,20M)-21-ethyl-20-{2-[(1S)-1-methoxyethyl]pyridin-3-yl}-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-3-methyl-2-(N-methylacetamido)butanamide (non-preferred name), GTPase KRas, MAGNESIUM ION, ... | | Authors: | Tomlinson, A.C.A, Saldajeno-Concar, M, Knox, J.E, Yano, J.K. | | Deposit date: | 2024-04-18 | | Release date: | 2024-06-12 | | Last modified: | 2025-04-09 | | Method: | X-RAY DIFFRACTION (1.51 Å) | | Cite: | Discovery of Daraxonrasib (RMC-6236), a Potent and Orally Bioavailable RAS(ON) Multi-selective, Noncovalent Tri-complex Inhibitor for the Treatment of Patients with Multiple RAS-Addicted Cancers.
J.Med.Chem., 68, 2025
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9DE3
 | | Crystal structure of NDM-1 complexed with compound 28 | | Descriptor: | Metallo-beta-lactamase type 2, ZINC ION, {[1-(cyclopentylmethyl)-3-methyl-2-oxo-7-(pyrrolidin-1-yl)-1,2-dihydroquinolin-4-yl]methyl}phosphonic acid | | Authors: | Jacobs, L.M.C, Chen, Y. | | Deposit date: | 2024-08-28 | | Release date: | 2025-09-03 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Hit to Lead Optimization of Heteroaryl Phosphonates Reversible, Broad-Spectrum Inhibitors of Serine and Metallo Carbapenemases.
To Be Published
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7YRG
 | | histone methyltransferase | | Descriptor: | DNA (146-MER), Histone H2A.Z, Histone H2B 1.1, ... | | Authors: | Li, H, Wang, W.Y. | | Deposit date: | 2022-08-09 | | Release date: | 2023-12-13 | | Last modified: | 2025-06-18 | | Method: | ELECTRON MICROSCOPY (4.2 Å) | | Cite: | Structural insight into H4K20 methylation on H2A.Z-nucleosome by SUV420H1.
Mol.Cell, 83, 2023
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6QO5
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7L97
 | | Crystal structure of STAMBPL1 in complex with an engineered binder | | Descriptor: | 1,2-ETHANEDIOL, AMSH-like protease, SULFATE ION, ... | | Authors: | Guo, Y, Dong, A, Hou, F, Li, Y, Zhang, W, Arrowsmith, C.H, Edwards, A.M, Tong, Y, Structural Genomics Consortium (SGC) | | Deposit date: | 2021-01-02 | | Release date: | 2021-08-25 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | Structural and functional characterization of ubiquitin variant inhibitors for the JAMM-family deubiquitinases STAMBP and STAMBPL1.
J.Biol.Chem., 297, 2021
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3IZX
 | | 3.1 Angstrom cryoEM structure of cytoplasmic polyhedrosis virus | | Descriptor: | Capsid protein VP1, Structural protein VP3, Viral structural protein 5 | | Authors: | Yu, X, Ge, P, Jiang, J, Atanasov, I, Zhou, Z.H. | | Deposit date: | 2011-01-15 | | Release date: | 2011-06-22 | | Last modified: | 2024-10-16 | | Method: | ELECTRON MICROSCOPY (3.1 Å) | | Cite: | Atomic Model of CPV Reveals the Mechanism Used by This Single-Shelled Virus to Economically Carry Out Functions Conserved in Multishelled Reoviruses.
Structure, 19, 2011
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6HW9
 | | Yeast 20S proteasome in complex with 41b | | Descriptor: | (2~{S})-3-(4-methoxyphenyl)-~{N}-[(2~{S},3~{R})-4-methyl-1-(4-methylcyclohexyl)-3,4-bis(oxidanyl)pentan-2-yl]-2-[[(2~{S})-2-(2-morpholin-4-ylethanoylamino)propanoyl]amino]propanamide, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CHLORIDE ION, ... | | Authors: | Huber, E.M, Groll, M. | | Deposit date: | 2018-10-11 | | Release date: | 2019-01-30 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structure-Based Design of Inhibitors Selective for Human Proteasome beta 2c or beta 2i Subunits.
J.Med.Chem., 62, 2019
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6BT0
 | | CRYSTAL STRUCTURE OF RHEB IN COMPLEX WITH COMPOUND NR1 | | Descriptor: | 4-bromo-6-[(3,4-dichlorophenyl)sulfanyl]-1-{[4-(dimethylcarbamoyl)phenyl]methyl}-1H-indole-2-carboxylic acid, GTP-binding protein Rheb, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Mahoney, S.J. | | Deposit date: | 2017-12-04 | | Release date: | 2018-02-28 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | A small molecule inhibitor of Rheb selectively targets mTORC1 signaling.
Nat Commun, 9, 2018
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6TX3
 | | HPF1 bound to catalytic fragment of PARP2 | | Descriptor: | 2-[4-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]carbonylpiperazin-1-yl]-N-(1-oxidanylidene-2,3-dihydroisoindol-4-yl)ethanamide, Histone PARylation factor 1, Poly [ADP-ribose] polymerase 2,Poly [ADP-ribose] polymerase 2 | | Authors: | Suskiewicz, M.J, Ahel, I. | | Deposit date: | 2020-01-13 | | Release date: | 2020-02-19 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.96 Å) | | Cite: | HPF1 completes the PARP active site for DNA damage-induced ADP-ribosylation.
Nature, 579, 2020
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7QU1
 | | Machupo virus GP1 glycoprotein in complex with Fab fragment of antibody MAC1 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Fab MAC1 heavy chain, Fab MAC1 light chain, ... | | Authors: | Ng, W.M, Sahin, M, Krumm, S.A, Seow, J, Zeltina, A, Harlos, K, Paesen, G, Pinschewer, D.D, Doores, K.J, Bowden, T.A. | | Deposit date: | 2022-01-17 | | Release date: | 2022-02-09 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.91 Å) | | Cite: | Contrasting Modes of New World Arenavirus Neutralization by Immunization-Elicited Monoclonal Antibodies.
Mbio, 13, 2022
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6HUV
 | | Yeast 20S proteasome with human beta2c (S171G) in complex with 39 | | Descriptor: | (2~{S})-~{N}-[(3~{S},4~{R})-1-cyclohexyl-5-methyl-4,5-bis(oxidanyl)hexan-3-yl]-3-(4-methoxyphenyl)-2-[[(2~{S})-2-(2-morpholin-4-ylethanoylamino)propanoyl]amino]propanamide, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CHLORIDE ION, ... | | Authors: | Huber, E.M, Groll, M. | | Deposit date: | 2018-10-09 | | Release date: | 2019-01-30 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Structure-Based Design of Inhibitors Selective for Human Proteasome beta 2c or beta 2i Subunits.
J.Med.Chem., 62, 2019
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6TYW
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