6T33
 
 | | The unusual structure of Ruminococcin C1 antimicrobial peptide confers activity against clinical pathogens | | Descriptor: | Ruminococcin C | | Authors: | Chiumento, S, Roblin, C, Bornet, O, Nouailler, M, Muller, C, Basset, C, Kieffer-Jaquinod, S, Coute, Y, Torelli, S, Le Pape, L, Shunemann, V, Jeannot, K, Nicoletti, C, Iranzo, O, Maresca, M, Giardina, T, Fons, M, Devillard, E, Perrier, J, Atta, M, Guerlesquin, F, Lafond, M, Duarte, V. | | Deposit date: | 2019-10-10 | | Release date: | 2020-08-12 | | Last modified: | 2024-06-19 | | Method: | SOLUTION NMR | | Cite: | The unusual structure of Ruminococcin C1 antimicrobial peptide confers clinical properties.
Proc.Natl.Acad.Sci.USA, 117, 2020
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8J81
 | | MDM2 bound with a peptoid | | Descriptor: | (2S)-2-[[(2S)-2-[(6-chloranyl-1H-indol-3-yl)methyl-[(2S)-2-[[(2S)-2-[ethanoyl-(phenylmethyl)amino]propanoyl]-methyl-amino]propanoyl]amino]propanoyl]-methyl-amino]-N-(3,3-dimethylbutyl)-N-[(2S)-1-oxidanylidene-1-piperazin-1-yl-propan-2-yl]propanamide, CHLORIDE ION, E3 ubiquitin-protein ligase Mdm2 | | Authors: | Yokomine, M, Fukuda, Y, Ago, H, Matsuura, H, Ueno, G, Nagatoishi, S, Yamamoto, M, Tsumoto, K, Jumpei, M, Sando, S. | | Deposit date: | 2023-04-28 | | Release date: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | A structural and physicochemical study of how a peptoid binds to a protein
To Be Published
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6YJF
 | | Plasmoodium vivax phosphoglycerate kinase bound to nitrofuran inhibitor from PEGSmear at pH 6.5 | | Descriptor: | (2~{S})-2-(5-nitrofuran-2-yl)-2,3,5,6,7,8-hexahydro-1~{H}-[1]benzothiolo[2,3-d]pyrimidin-4-one, GLYCEROL, Phosphoglycerate kinase | | Authors: | Hyvonen, M, Brear, P, Blaszczyk, B.K. | | Deposit date: | 2020-04-03 | | Release date: | 2021-04-14 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Phosphoglycerate Kinase as a potential target for antimalarial therapy
to be published
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6YN2
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7OF9
 | | Keap1 kelch domain bound to a small molecule fragment | | Descriptor: | DIMETHYL SULFOXIDE, Kelch-like ECH-associated protein 1, [(4S)-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl]methanamine | | Authors: | Narayanan, D, Bach, A, Gajhede, M. | | Deposit date: | 2021-05-04 | | Release date: | 2022-11-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Development of Noncovalent Small-Molecule Keap1-Nrf2 Inhibitors by Fragment-Based Drug Discovery.
J.Med.Chem., 65, 2022
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1FM4
 | | CRYSTAL STRUCTURE OF THE BIRCH POLLEN ALLERGEN BET V 1L | | Descriptor: | (3ALPHA,5BETA,12ALPHA)-3,12-DIHYDROXYCHOLAN-24-OIC ACID, MAJOR POLLEN ALLERGEN BET V 1-L | | Authors: | Markovic-Housley, Z, Degano, M, Lamba, D, von Roepenack-Lahaye, E, Clemens, S, Susani, M, Ferreira, F, Scheiner, O, Breiteneder, H. | | Deposit date: | 2000-08-16 | | Release date: | 2002-12-20 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Crystal Structure of a Hypoallergenic Isoform of the Major Birch Pollen Allergen Bet
v 1 and its Likely Biological Function as a Plant Steroid Carrier
J.Mol.Biol., 325, 2003
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7OFD
 | | Keap1 kelch domain bound to a small molecule fragment | | Descriptor: | 6-fluoranyl-2-methyl-quinolin-4-ol, DIMETHYL SULFOXIDE, Kelch-like ECH-associated protein 1, ... | | Authors: | Narayanan, D, Bach, A, Gajhede, M. | | Deposit date: | 2021-05-04 | | Release date: | 2022-11-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Development of Noncovalent Small-Molecule Keap1-Nrf2 Inhibitors by Fragment-Based Drug Discovery.
J.Med.Chem., 65, 2022
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7OFA
 | | Keap1 kelch domain bound to a small molecule fragment | | Descriptor: | 2,6-bis(chloranyl)-5-fluoranyl-pyridine-3-carboxylic acid, DIMETHYL SULFOXIDE, Kelch-like ECH-associated protein 1 | | Authors: | Narayanan, D, Bach, A, Gajhede, M. | | Deposit date: | 2021-05-04 | | Release date: | 2022-11-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.22 Å) | | Cite: | Development of Noncovalent Small-Molecule Keap1-Nrf2 Inhibitors by Fragment-Based Drug Discovery.
J.Med.Chem., 65, 2022
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7OFF
 | | Keap1 kelch domain bound to a small molecule inhibitor of the Keap1-Nrf2 protein-protein interaction | | Descriptor: | (2~{R})-2-[(9-oxidanylidenefluoren-4-yl)carbonylamino]-2-phenyl-ethanoic acid, DIMETHYL SULFOXIDE, Kelch-like ECH-associated protein 1, ... | | Authors: | Narayanan, D, Bach, A, Gajhede, M. | | Deposit date: | 2021-05-04 | | Release date: | 2022-11-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.37 Å) | | Cite: | Development of Noncovalent Small-Molecule Keap1-Nrf2 Inhibitors by Fragment-Based Drug Discovery.
J.Med.Chem., 65, 2022
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7OFE
 | | Keap1 kelch domain bound to a small molecule inhibitor of the Keap1-Nrf2 protein-protein interaction | | Descriptor: | 2-[(9-oxidanylidenefluoren-4-yl)carbonylamino]ethanoic acid, DIMETHYL SULFOXIDE, Kelch-like ECH-associated protein 1, ... | | Authors: | Narayanan, D, Bach, A, Gajhede, M. | | Deposit date: | 2021-05-04 | | Release date: | 2022-11-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.19 Å) | | Cite: | Development of Noncovalent Small-Molecule Keap1-Nrf2 Inhibitors by Fragment-Based Drug Discovery.
J.Med.Chem., 65, 2022
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7OFC
 | | Keap1 kelch domain bound to a small molecule fragment | | Descriptor: | DIMETHYL SULFOXIDE, Kelch-like ECH-associated protein 1, SULFATE ION, ... | | Authors: | Narayanan, D, Bach, A, Gajhede, M. | | Deposit date: | 2021-05-04 | | Release date: | 2022-11-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Development of Noncovalent Small-Molecule Keap1-Nrf2 Inhibitors by Fragment-Based Drug Discovery.
J.Med.Chem., 65, 2022
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6CGY
 | | Structure of the Quorum Quenching lactonase from Alicyclobacillus acidoterrestris bound to a phosphate anion | | Descriptor: | 1,2-ETHANEDIOL, Beta-lactamase, COBALT (II) ION, ... | | Authors: | Bergonzi, C, Schwab, M, Naik, T, Daude, D, Chabriere, E, Elias, M. | | Deposit date: | 2018-02-21 | | Release date: | 2018-08-15 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Structural and Biochemical Characterization of AaL, a Quorum Quenching Lactonase with Unusual Kinetic Properties.
Sci Rep, 8, 2018
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7OFB
 | | Keap1 kelch domain bound to a small molecule fragment | | Descriptor: | DIMETHYL SULFOXIDE, Kelch-like ECH-associated protein 1, SULFATE ION, ... | | Authors: | Narayanan, D, Bach, A, Gajhede, M. | | Deposit date: | 2021-05-04 | | Release date: | 2022-11-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Development of Noncovalent Small-Molecule Keap1-Nrf2 Inhibitors by Fragment-Based Drug Discovery.
J.Med.Chem., 65, 2022
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7OF8
 | | Keap1 kelch domain bound to a small molecule fragment | | Descriptor: | (2~{S})-2-cyclopentyl-2-oxidanyl-2-phenyl-ethanoic acid, Kelch-like ECH-associated protein 1 | | Authors: | Narayanan, D, Bach, A, Gajhede, M. | | Deposit date: | 2021-05-04 | | Release date: | 2022-11-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Development of Noncovalent Small-Molecule Keap1-Nrf2 Inhibitors by Fragment-Based Drug Discovery.
J.Med.Chem., 65, 2022
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8KD6
 | | Rpd3S in complex with nucleosome with H3K36MLA modification and 187bp DNA, class3 | | Descriptor: | 187bp DNA, Chromatin modification-related protein EAF3, Histone H2A, ... | | Authors: | Dong, S, Li, H, Wang, M, Rasheed, N, Zou, B, Gao, X, Guan, J, Li, W, Zhang, J, Wang, C, Zhou, N, Shi, X, Li, M, Zhou, M, Huang, J, Li, H, Zhang, Y, Wong, K.H, Zhang, X, Chao, W.C.H, He, J. | | Deposit date: | 2023-08-09 | | Release date: | 2023-09-13 | | Last modified: | 2023-10-11 | | Method: | ELECTRON MICROSCOPY (3.07 Å) | | Cite: | Structural basis of nucleosome deacetylation and DNA linker tightening by Rpd3S histone deacetylase complex.
Cell Res., 33, 2023
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8KD5
 | | Rpd3S in complex with nucleosome with H3K36MLA modification and 187bp DNA, class2 | | Descriptor: | 187bp DNA, Chromatin modification-related protein EAF3, Histone H2A, ... | | Authors: | Dong, S, Li, H, Wang, M, Rasheed, N, Zou, B, Gao, X, Guan, J, Li, W, Zhang, J, Wang, C, Zhou, N, Shi, X, Li, M, Zhou, M, Huang, J, Li, H, Zhang, Y, Wong, K.H, Chang, X, Chao, W.C.H, He, J. | | Deposit date: | 2023-08-09 | | Release date: | 2023-09-13 | | Last modified: | 2023-10-11 | | Method: | ELECTRON MICROSCOPY (2.9 Å) | | Cite: | Structural basis of nucleosome deacetylation and DNA linker tightening by Rpd3S histone deacetylase complex.
Cell Res., 33, 2023
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8KD3
 | | Rpd3S in complex with nucleosome with H3K36MLA modification, H3K9Q mutation and 187bp DNA | | Descriptor: | 187bp DNA, Chromatin modification-related protein EAF3, Histone H2A, ... | | Authors: | Dong, S, Li, H, Wang, M, Rasheed, N, Zou, B, Gao, X, Guan, J, Li, W, Zhang, J, Wang, C, Zhou, N, Shi, X, Li, M, Zhou, M, Huang, J, Li, H, Zhang, Y, Wong, K.H, Zhang, X, Chao, W.C.H, He, J. | | Deposit date: | 2023-08-09 | | Release date: | 2023-09-13 | | Last modified: | 2023-10-11 | | Method: | ELECTRON MICROSCOPY (2.9 Å) | | Cite: | Structural basis of nucleosome deacetylation and DNA linker tightening by Rpd3S histone deacetylase complex.
Cell Res., 33, 2023
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8KD4
 | | Rpd3S in complex with nucleosome with H3K36MLA modification and 187bp DNA, class1 | | Descriptor: | 187bp DNA, Chromatin modification-related protein EAF3, Histone H2A, ... | | Authors: | Dong, S, Li, H, Wang, M, Rasheed, N, Zou, B, Gao, X, Guan, J, Li, W, Zhang, J, Wang, C, Zhou, N, Shi, X, Li, M, Zhou, M, Huang, J, Li, H, Zhang, Y, Wong, K.H, Zhang, X, Chao, W.C.H, He, J. | | Deposit date: | 2023-08-09 | | Release date: | 2023-09-13 | | Last modified: | 2023-10-11 | | Method: | ELECTRON MICROSCOPY (2.93 Å) | | Cite: | Structural basis of nucleosome deacetylation and DNA linker tightening by Rpd3S histone deacetylase complex.
Cell Res., 33, 2023
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8KC7
 | | Rpd3S histone deacetylase complex | | Descriptor: | Chromatin modification-related protein EAF3, Histone deacetylase RPD3, Transcriptional regulatory protein RCO1, ... | | Authors: | Dong, S, Li, H, Wang, M, Rasheed, N, Zou, B, Gao, X, Guan, J, Li, W, Zhang, J, Wang, C, Zhou, N, Shi, X, Li, M, Zhou, M, Huang, J, Li, H, Zhang, Y, Wong, K.H, Zhang, X, Chao, W.C.H, He, J. | | Deposit date: | 2023-08-06 | | Release date: | 2023-09-13 | | Last modified: | 2023-10-18 | | Method: | ELECTRON MICROSCOPY (3.46 Å) | | Cite: | Structural basis of nucleosome deacetylation and DNA linker tightening by Rpd3S histone deacetylase complex.
Cell Res., 33, 2023
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6P8M
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8KD2
 | | Rpd3S in complex with 187bp nucleosome | | Descriptor: | 187bp DNA, Chromatin modification-related protein EAF3, Histone H2A, ... | | Authors: | Dong, S, Li, H, Wang, M, Rasheed, N, Zou, B, Gao, X, Guan, J, Li, W, Zhang, J, Wang, C, Zhou, N, Shi, X, Li, M, Zhou, M, Huang, J, Li, H, Zhang, Y, Wong, K.H, Zhang, X, Chao, W.C.H, He, J. | | Deposit date: | 2023-08-09 | | Release date: | 2023-09-13 | | Last modified: | 2023-10-11 | | Method: | ELECTRON MICROSCOPY (3.02 Å) | | Cite: | Structural basis of nucleosome deacetylation and DNA linker tightening by Rpd3S histone deacetylase complex.
Cell Res., 33, 2023
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8KD7
 | | Rpd3S in complex with nucleosome with H3K36MLA modification and 167bp DNA | | Descriptor: | 167bp DNA, Chromatin modification-related protein EAF3, Histone H2A, ... | | Authors: | Dong, S, Li, H, Wang, M, Rasheed, N, Zou, B, Gao, X, Guan, J, Li, W, Zhang, J, Wang, C, Zhou, N, Shi, X, Li, M, Zhou, M, Huang, J, Li, H, Zhang, Y, Wong, K.H, Chang, X, Chao, W.C.H, He, J. | | Deposit date: | 2023-08-09 | | Release date: | 2023-09-13 | | Last modified: | 2023-10-11 | | Method: | ELECTRON MICROSCOPY (3.09 Å) | | Cite: | Structural basis of nucleosome deacetylation and DNA linker tightening by Rpd3S histone deacetylase complex.
Cell Res., 33, 2023
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6YVV
 | | Condensin complex from S.cerevisiae ATP-free apo bridged state | | Descriptor: | Condensin complex subunit 1,Ycs4, Condensin complex subunit 2,Brn1, Structural maintenance of chromosomes protein 2,Structural maintenance of chromosomes protein 2, ... | | Authors: | Lee, B.-G, Cawood, C, Gutierrez-Escribano, P, Nakane, T, Merkel, F, Hassler, M, Haering, C.H, Aragon, L, Lowe, J. | | Deposit date: | 2020-04-28 | | Release date: | 2020-07-15 | | Last modified: | 2024-05-22 | | Method: | ELECTRON MICROSCOPY (7.5 Å) | | Cite: | Cryo-EM structures of holo condensin reveal a subunit flip-flop mechanism.
Nat.Struct.Mol.Biol., 27, 2020
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3J1Z
 | | Inward-Facing Conformation of the Zinc Transporter YiiP revealed by Cryo-electron Microscopy | | Descriptor: | Cation efflux family protein | | Authors: | Coudray, N, Valvo, S, Hu, M, Lasala, R, Kim, C, Vink, M, Zhou, M, Provasi, D, Filizola, M, Tao, J, Fang, J, Penczek, P.A, Ubarretxena-Belandia, I, Stokes, D.L, Transcontinental EM Initiative for Membrane Protein Structure (TEMIMPS) | | Deposit date: | 2012-07-24 | | Release date: | 2012-10-10 | | Last modified: | 2024-02-21 | | Method: | ELECTRON MICROSCOPY (13 Å) | | Cite: | Inward-facing conformation of the zinc transporter YiiP revealed by cryoelectron microscopy.
Proc.Natl.Acad.Sci.USA, 110, 2013
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7ONT
 | | PARP1 catalytic domain in complex with a selective pyridine carboxamide-based inhibitor (compound 22) | | Descriptor: | 5-[4-[(3-ethyl-2-oxidanylidene-1~{H}-quinolin-7-yl)methyl]piperazin-1-yl]-~{N}-methyl-pyridine-2-carboxamide, Poly [ADP-ribose] polymerase 1, SULFATE ION | | Authors: | Schimpl, M, Balazs, A, Barratt, D, Bista, M, Chuba, M, Degorce, S.L, Di Fruscia, P, Embrey, K, Ghosh, A, Gill, S, Gunnarsson, A, Hande, S, Hemsley, P, Heightman, T.D, Illuzzi, G, Lane, J, Larner, C, Leo, E, Madin, A, Martin, S, McWilliams, L, Orme, J, Pachl, F, Packer, M.J, Pike, A, Staniszewska, A.D, Talbot, V, Underwood, E, Varnes, G.J, Zhang, A, Zheng, X, Johannes, J.W. | | Deposit date: | 2021-05-25 | | Release date: | 2021-09-15 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.853 Å) | | Cite: | Discovery of 5-{4-[(7-Ethyl-6-oxo-5,6-dihydro-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl}- N -methylpyridine-2-carboxamide (AZD5305): A PARP1-DNA Trapper with High Selectivity for PARP1 over PARP2 and Other PARPs.
J.Med.Chem., 64, 2021
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