6S9Z
 
 | | Expression tag modified N-terminus of human Carbonic Anhydrase II covalently linked to fragment | | Descriptor: | (4-CARBOXYPHENYL)(CHLORO)MERCURY, 3-[3,4-bis(fluoranyl)phenyl]-5-methyl-1$l^{4},4,5$l^{4},7-tetrazabicyclo[4.3.0]nona-1(6),2,4-triene, Carbonic anhydrase 2, ... | | Authors: | Gloeckner, S, Heine, A, Klebe, G. | | Deposit date: | 2019-07-15 | | Release date: | 2020-04-15 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (0.95 Å) | | Cite: | A Proof-of-Concept Fragment Screening of a Hit-Validated 96-Compounds Library against Human Carbonic Anhydrase II.
Biomolecules, 10, 2020
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8HUK
 | | X-ray structure of human PPAR alpha ligand binding domain-lanifibranor-SRC1 coactivator peptide co-crystals obtained by soaking | | Descriptor: | 15-meric peptide from Nuclear receptor coactivator 1, 4-[1-(1,3-benzothiazol-6-ylsulfonyl)-5-chloro-indol-2-yl]butanoic acid, Peroxisome proliferator-activated receptor alpha | | Authors: | Kamata, S, Ishikawa, R, Akahane, M, Honda, A, Oyama, T, Ishii, I. | | Deposit date: | 2022-12-24 | | Release date: | 2023-08-09 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.981 Å) | | Cite: | Functional and Structural Insights into the Human PPAR alpha / delta / gamma Targeting Preferences of Anti-NASH Investigational Drugs, Lanifibranor, Seladelpar, and Elafibranor.
Antioxidants, 12, 2023
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8HUQ
 | | X-ray structure of human PPAR alpha ligand binding domain-elafibranor-SRC1 coactivator peptide co-crystals obtained by soaking | | Descriptor: | 15-meric peptide from Nuclear receptor coactivator 1, 2-[2,6-dimethyl-4-[(~{E})-3-(4-methylsulfanylphenyl)-3-oxidanylidene-prop-1-enyl]phenoxy]-2-methyl-propanoic acid, GLYCEROL, ... | | Authors: | Kamata, S, Ishikawa, R, Akahane, M, Honda, A, Oyama, T, Ishii, I. | | Deposit date: | 2022-12-24 | | Release date: | 2023-08-09 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Functional and Structural Insights into the Human PPAR alpha / delta / gamma Targeting Preferences of Anti-NASH Investigational Drugs, Lanifibranor, Seladelpar, and Elafibranor.
Antioxidants, 12, 2023
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6SAY
 | | Human Carbonic Anhydrase II in complex with fragment. | | Descriptor: | (4-CARBOXYPHENYL)(CHLORO)MERCURY, (8~{a}~{S})-1,5,6,7,8,8~{a}-hexahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one, Carbonic anhydrase 2, ... | | Authors: | Gloeckner, S, Heine, A, Klebe, G. | | Deposit date: | 2019-07-18 | | Release date: | 2020-04-15 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (0.95 Å) | | Cite: | A Proof-of-Concept Fragment Screening of a Hit-Validated 96-Compounds Library against Human Carbonic Anhydrase II.
Biomolecules, 10, 2020
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5NQ2
 | | 'Porcine (Sus scrofa) Major Histocompatibility Complex, class I, presenting IAYERMCNI | | Descriptor: | 1,2-ETHANEDIOL, Beta-2-microglobulin, CALCIUM ION, ... | | Authors: | Rizkallah, P.J, Tungatt, K, Sewell, A.K. | | Deposit date: | 2017-04-19 | | Release date: | 2018-04-25 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | Induction of influenza-specific local CD8 T-cells in the respiratory tract after aerosol delivery of vaccine antigen or virus in the Babraham inbred pig.
Plos Pathog., 14, 2018
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6SAH
 | | Crystal Structure of BRD4(1) bound to inhibitor BUX5 (11) | | Descriptor: | Bromodomain-containing protein 4, ~{N}-(2-methoxy-5-piperidin-1-ylsulfonyl-phenyl)-3-methyl-4-oxidanylidene-5,6,7,8-tetrahydro-2~{H}-cyclohepta[c]pyrrole-1-carboxamide | | Authors: | Huegle, M. | | Deposit date: | 2019-07-16 | | Release date: | 2020-12-09 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | 4-Acyl Pyrroles as Dual BET-BRD7/9 Bromodomain Inhibitors Address BETi Insensitive Human Cancer Cell Lines.
J.Med.Chem., 63, 2020
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6SH0
 | | Crystal structure of AcAChBP in complex with anatoxin | | Descriptor: | 1-[(1R,6R)-9-azabicyclo[4.2.1]non-2-en-2-yl]ethanone, 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETATE ION, ... | | Authors: | Hunter, W.N, Dawson, A, Parker, H. | | Deposit date: | 2019-08-05 | | Release date: | 2020-08-26 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Delineating the activity of the potent nicotinic acetylcholine receptor agonists (+)-anatoxin-a and (-)-hosieine-A
Acta Crystallogr.,Sect.F, 2022
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8K6N
 | | Structural complex of neuropeptide Y receptor 2 | | Descriptor: | C-flanking peptide of NPY, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, ... | | Authors: | Shen, S.Y, Zhao, C, Shao, Z.H. | | Deposit date: | 2023-07-25 | | Release date: | 2024-07-31 | | Last modified: | 2025-06-25 | | Method: | ELECTRON MICROSCOPY (3.2 Å) | | Cite: | Structural basis of neuropeptide Y signaling through Y 1 and Y 2 receptors.
MedComm (2020), 5, 2024
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8ZSZ
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8ZSB
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6SA3
 | | Crystal Structure of BRD4(1) bound to inhibitor BUX4 (13) | | Descriptor: | Bromodomain-containing protein 4, ~{N}-[2-methoxy-5-(4-methylpiperazin-1-yl)sulfonyl-phenyl]-3-methyl-4-oxidanylidene-5,6,7,8-tetrahydro-2~{H}-cyclohepta[c]pyrrole-1-carboxamide | | Authors: | Huegle, M. | | Deposit date: | 2019-07-16 | | Release date: | 2020-12-09 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | 4-Acyl Pyrroles as Dual BET-BRD7/9 Bromodomain Inhibitors Address BETi Insensitive Human Cancer Cell Lines.
J.Med.Chem., 63, 2020
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6GYO
 | | Structure of human HCN4 hyperpolarization-activated cyclic nucleotide-gated ion channel in complex with cAMP | | Descriptor: | 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOINOSITOL, 1,2-Distearoyl-sn-glycerophosphoethanolamine, ... | | Authors: | Shintre, C.A, Pike, A.C.W, Tessitore, A, Young, M, Bushell, S.R, Strain-Damerell, C, Mukhopadhyay, S, Burgess-Brown, N.A, Huiskonen, J.T, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Carpenter, E.P, Structural Genomics Consortium (SGC) | | Deposit date: | 2018-06-30 | | Release date: | 2019-05-01 | | Last modified: | 2024-05-15 | | Method: | ELECTRON MICROSCOPY (3.4 Å) | | Cite: | Structure of human HCN4 hyperpolarization-activated cyclic nucleotide-gated ion channel
To Be Published
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6SCM
 | | SOS1 in Complex with Inhibitor BI-3406 | | Descriptor: | 1,2-ETHANEDIOL, IMIDAZOLE, Son of sevenless homolog 1, ... | | Authors: | Kessler, D, Fischer, G, Ramharter, J. | | Deposit date: | 2019-07-24 | | Release date: | 2020-08-26 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.866 Å) | | Cite: | BI-3406, a Potent and Selective SOS1-KRAS Interaction Inhibitor, Is Effective in KRAS-Driven Cancers through Combined MEK Inhibition.
Cancer Discov, 11, 2021
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6I7X
 | | Crystal Structure of the first bromodomain of BRD4 in complex with RT53 | | Descriptor: | 1,2-ETHANEDIOL, 2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-1-[4-(dimethylamino)piperidin-1-yl]ethanone, Bromodomain-containing protein 4 | | Authors: | Picaud, S, Traquete, R, Bernardes, G.J.L, Newman, J, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Filippakopoulos, P, Structural Genomics Consortium (SGC) | | Deposit date: | 2018-11-19 | | Release date: | 2019-11-27 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Crystal Structure of the first bromodomain of BRD4 in complex with RT53
To Be Published
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6I81
 | | Crystal Structure of the second bromodomain of BRD2 in complex with RT56 | | Descriptor: | 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Bromodomain-containing protein 2, ... | | Authors: | Picaud, S, Traquete, R, Bernardes, G.J.L, Newman, J, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Filippakopoulos, P, Structural Genomics Consortium (SGC) | | Deposit date: | 2018-11-19 | | Release date: | 2019-11-27 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.74 Å) | | Cite: | Crystal Structure of the second bromodomain of BRD2 in complex with RT56
To Be Published
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5JVD
 | | Tubulin-TUB092 complex | | Descriptor: | (2E)-3-(3-hydroxy-4-methoxyphenyl)-1-(7-methoxy-2H-1,3-benzodioxol-5-yl)-2-methylprop-2-en-1-one, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, ... | | Authors: | Canela, M.-D, Noppen, S, Bueno, O, Prota, A.E, Bargsten, K, Saez-Calvo, G, Jimeno, M.-L, Benkheil, M, Ribatti, D, Velazquez, S, Camarasa, M.-J, Diaz, J.F, Steinmetz, M.O, Priego, E.-M, Perez-Perez, M.-J, Liekens, S. | | Deposit date: | 2016-05-11 | | Release date: | 2016-06-08 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.393 Å) | | Cite: | Antivascular and antitumor properties of the tubulin-binding chalcone TUB091.
Oncotarget, 8, 2017
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8EKR
 | | Apo rat TRPV2 in nanodiscs, state 3 | | Descriptor: | 1,2-DIDECANOYL-SN-GLYCERO-3-PHOSPHOETHANOLAMINE, Transient receptor potential cation channel subfamily V member 2 | | Authors: | Pumroy, R.A, Moiseenkova-Bell, V.Y. | | Deposit date: | 2022-09-21 | | Release date: | 2023-09-27 | | Last modified: | 2025-05-28 | | Method: | ELECTRON MICROSCOPY (3 Å) | | Cite: | Functional and structural insights into activation of TRPV2 by weak acids.
Embo J., 43, 2024
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7VXU
 | | Matrix arm of deactive state CI from Q10 dataset | | Descriptor: | (9R,11S)-9-({[(1S)-1-HYDROXYHEXADECYL]OXY}METHYL)-2,2-DIMETHYL-5,7,10-TRIOXA-2LAMBDA~5~-AZA-6LAMBDA~5~-PHOSPHAOCTACOSANE-6,6,11-TRIOL, 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine, Acyl carrier protein, ... | | Authors: | Gu, J.K, Yang, M.J. | | Deposit date: | 2021-11-13 | | Release date: | 2022-11-23 | | Last modified: | 2023-06-07 | | Method: | ELECTRON MICROSCOPY (2.8 Å) | | Cite: | The coupling mechanism of mammalian mitochondrial complex I.
Nat.Struct.Mol.Biol., 29, 2022
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8SGE
 | | KLHDC2 Kelch Domain with ligand KDRLKZ-1 | | Descriptor: | GLYCEROL, Kelch domain-containing protein 2, [(5P)-5-{3-[(2R)-butan-2-yl]-7-[(2-methoxyethoxy)carbonyl]-2-oxo-5,6,7,8-tetrahydro-1,7-naphthyridin-1(2H)-yl}-2-oxopyridin-1(2H)-yl]acetic acid | | Authors: | Digianantonio, K.M, Bekes, M, Langley, D.R, Zimmerman, K. | | Deposit date: | 2023-04-12 | | Release date: | 2024-01-03 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.509 Å) | | Cite: | Co-opting the E3 ligase KLHDC2 for targeted protein degradation by small molecules.
Nat.Struct.Mol.Biol., 31, 2024
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8EKS
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8HNQ
 | | The structure of a alcohol dehydrogenase AKR13B2 with NADP | | Descriptor: | 1,4,7,10,13,16-HEXAOXACYCLOOCTADECANE, GLYCEROL, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | Chen, M, Yang, H, Lu, F. | | Deposit date: | 2022-12-08 | | Release date: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | The structure of AKR13B2
To Be Published
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8Z1R
 | | isocitrate lyase MoMcl1 | | Descriptor: | 1,2-ETHANEDIOL, Isocitrate lyase, MAGNESIUM ION | | Authors: | Liu, X.H, Zhao, W.H. | | Deposit date: | 2024-04-11 | | Release date: | 2024-07-03 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | High-resolution crystal structure of the MoMcl1 protein
To Be Published
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8EKQ
 | | Apo rat TRPV2 in nanodiscs, state 2 | | Descriptor: | 1,2-DIDECANOYL-SN-GLYCERO-3-PHOSPHOETHANOLAMINE, Transient receptor potential cation channel subfamily V member 2 | | Authors: | Pumroy, R.A, Moiseenkova-Bell, V.Y. | | Deposit date: | 2022-09-21 | | Release date: | 2023-09-27 | | Last modified: | 2025-05-14 | | Method: | ELECTRON MICROSCOPY (2.6 Å) | | Cite: | Functional and structural insights into activation of TRPV2 by weak acids.
Embo J., 43, 2024
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6BKM
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8ZFK
 | | Caenorhabditis elegans ACR-23 in betaine and monepantel bound state | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Betaine receptor acr-23,Soluble cytochrome b562, ... | | Authors: | Chen, Q.F, Liu, F.L, Li, T.Y, Gong, H.H, Guo, F, Liu, S. | | Deposit date: | 2024-05-08 | | Release date: | 2024-07-31 | | Last modified: | 2025-07-23 | | Method: | ELECTRON MICROSCOPY (2.64 Å) | | Cite: | Structural insights into the molecular effects of the anthelmintics monepantel and betaine on the Caenorhabditis elegans acetylcholine receptor ACR-23.
Embo J., 43, 2024
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