8Q34
| Crystal structure of the first bromodomain of human BRD4 in complex with the ligand ZZ001229a | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, ~{N}-(1~{H}-imidazo[4,5-b]pyridin-2-ylmethyl)-3-(3-methyl-1,2-diazirin-3-yl)propanamide | Authors: | MacLean, E.M, Gao, Q, Williams, E, Balcomb, B.H, von Delft, F, Bajusz, D, Keeley, A, Abranyi-Balogh, P, Koekemoer, L, Keseru, G.M. | Deposit date: | 2023-08-03 | Release date: | 2024-02-07 | Last modified: | 2024-08-14 | Method: | X-RAY DIFFRACTION (1.48 Å) | Cite: | Mapping protein binding sites by photoreactive fragment pharmacophores. Commun Chem, 7, 2024
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6OKO
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5IVV
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8TEA
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6U50
| Anti-Sudan ebolavirus Nucleoprotein Single Domain Antibody Sudan B (SB) | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, Anti-Sudan ebolavirus Nucleoprotein Single Domain Antibody Sudan B (SB) | Authors: | Taylor, A.B, Sherwood, L.J, Hart, P.J, Hayhurst, A. | Deposit date: | 2019-08-26 | Release date: | 2019-11-06 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Paratope Duality and Gullying are Among the Atypical Recognition Mechanisms Used by a Trio of Nanobodies to Differentiate Ebolavirus Nucleoproteins. J.Mol.Biol., 431, 2019
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8FEC
| Structure of J-PKAc chimera complexed with Aplithianine derivative | Descriptor: | 6-[(6P)-6-(4-bromo-1-methyl-1H-imidazol-5-yl)-2,3-dihydro-4H-1,4-thiazin-4-yl]-7H-purine, DnaJ homolog subfamily B member 1,cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha | Authors: | Du, L, Wilson, B.A.P, Li, N, Martinez Fiesco, J.A, Dalilian, M, Wang, D, Smith, E.A, Wamiru, A, Goncharova, E.I, Zhang, P, O'Keefe, B.R. | Deposit date: | 2022-12-06 | Release date: | 2023-10-18 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Discovery and Synthesis of a Naturally Derived Protein Kinase Inhibitor that Selectively Inhibits Distinct Classes of Serine/Threonine Kinases. J.Nat.Prod., 86, 2023
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8FE2
| Structure of J-PKAc chimera complexed with Aplithianine A | Descriptor: | 6-[(6M)-6-(1-methyl-1H-imidazol-5-yl)-2,3-dihydro-4H-1,4-thiazin-4-yl]-9H-purine, DnaJ homolog subfamily B member 1, cAMP-dependent protein kinase catalytic subunit alpha, ... | Authors: | Du, L, Wilson, B.A.P, Li, N, Dalilian, M, Wang, D, Martinez Fiesco, J.A, Smith, E.A, Wamiru, A, Goncharova, E.I, Zhang, P, O'Keefe, B.R. | Deposit date: | 2022-12-05 | Release date: | 2023-10-18 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.34 Å) | Cite: | Discovery and Synthesis of a Naturally Derived Protein Kinase Inhibitor that Selectively Inhibits Distinct Classes of Serine/Threonine Kinases. J.Nat.Prod., 86, 2023
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7QRC
| X-ray structure of Trypanosoma cruzi PEX14 in complex with a PEX5-PEX14 PPI inhibitor | Descriptor: | GLYCEROL, Peroxin-14, ~{N}-(5-ethyl-6-oxidanylidene-benzo[b][1,4]benzothiazepin-2-yl)-2-(4-fluorophenyl)ethanamide | Authors: | Napolitano, V, Popowicz, G.M, Dawidowski, M, Dubin, G. | Deposit date: | 2022-01-10 | Release date: | 2022-11-23 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.18 Å) | Cite: | Structure-based design, synthesis and evaluation of a novel family of PEX5-PEX14 interaction inhibitors against Trypanosoma. Eur.J.Med.Chem., 243, 2022
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6YYN
| Structure of Cathepsin S in complex with Compound 14 | Descriptor: | CITRATE ANION, Cathepsin S, SULFATE ION, ... | Authors: | Wagener, M, Schade, M, Merla, B, Hars, U, Kueckelhaus, S.Q. | Deposit date: | 2020-05-05 | Release date: | 2021-05-12 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.22 Å) | Cite: | Highly Selective Sub-Nanomolar Cathepsin S Inhibitors by Merging Fragment Binders with Nitrile Inhibitors. J.Med.Chem., 63, 2020
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6YYO
| Structure of Cathepsin S in complex with Compound 1 | Descriptor: | 1,2-ETHANEDIOL, 6-(4-methylsulfonylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine, CITRATE ANION, ... | Authors: | Wagener, M, Schade, M, Merla, B, Hars, U, Kueckelhaus, S.Q. | Deposit date: | 2020-05-05 | Release date: | 2021-05-12 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Highly Selective Sub-Nanomolar Cathepsin S Inhibitors by Merging Fragment Binders with Nitrile Inhibitors. J.Med.Chem., 63, 2020
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7P4F
| Crystal Structure of Monoamine Oxidase B in complex with inhibitor 1 | Descriptor: | 4-(hydroxymethyl)-7-[[4-[[methyl-(phenylmethyl)amino]methyl]phenyl]methoxy]chromen-2-one, Amine oxidase [flavin-containing] B, FLAVIN-ADENINE DINUCLEOTIDE, ... | Authors: | Iacovino, L.G, Binda, C, Pisani, L. | Deposit date: | 2021-07-11 | Release date: | 2022-05-18 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Dual Reversible Coumarin Inhibitors Mutually Bound to Monoamine Oxidase B and Acetylcholinesterase Crystal Structures. Acs Med.Chem.Lett., 13, 2022
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7P4H
| Crystal Structure of Monoamine Oxidase B in complex with inhibitor (+)-2 | Descriptor: | 3,4-dimethyl-7-[[(3~{S})-piperidin-3-yl]methoxy]chromen-2-one, Amine oxidase [flavin-containing] B, FLAVIN-ADENINE DINUCLEOTIDE, ... | Authors: | Iacovino, L.G, Binda, C, Pisani, L. | Deposit date: | 2021-07-11 | Release date: | 2022-05-18 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Dual Reversible Coumarin Inhibitors Mutually Bound to Monoamine Oxidase B and Acetylcholinesterase Crystal Structures. Acs Med.Chem.Lett., 13, 2022
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8GPB
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8QEO
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8QEN
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1DBG
| CRYSTAL STRUCTURE OF CHONDROITINASE B | Descriptor: | 4-deoxy-alpha-D-glucopyranose-(1-3)-[beta-D-glucopyranose-(1-4)]2-O-methyl-beta-L-fucopyranose-(1-4)-beta-D-xylopyranose-(1-4)-alpha-D-glucopyranuronic acid-(1-2)-[alpha-L-rhamnopyranose-(1-4)]alpha-D-mannopyranose, CHONDROITINASE B | Authors: | Huang, W, Matte, A, Li, Y, Kim, Y.S, Linhardt, R.J, Su, H, Cygler, M. | Deposit date: | 1999-11-02 | Release date: | 2000-01-12 | Last modified: | 2024-10-09 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Crystal structure of chondroitinase B from Flavobacterium heparinum and its complex with a disaccharide product at 1.7 A resolution. J.Mol.Biol., 294, 1999
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6H1H
| Crystal structure of human Pirin in complex with compound 7 (PLX4720) | Descriptor: | 1,2-ETHANEDIOL, FE (III) ION, GLYCEROL, ... | Authors: | Ali, S, Le Bihan, Y.V, van Montfort, R.L.M. | Deposit date: | 2018-07-11 | Release date: | 2018-11-28 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.54 Å) | Cite: | Privileged Structures and Polypharmacology within and between Protein Families. ACS Med Chem Lett, 9, 2018
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8GBU
| Hepatitis B capsid Y132A mutant with compound AB-506 | Descriptor: | (1-methyl-1H-1,2,4-triazol-3-yl)methyl {(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl}carbamate, 1,2-ETHANEDIOL, Capsid protein | Authors: | Horanyi, P.S, Mayclin, S.J. | Deposit date: | 2023-02-28 | Release date: | 2023-09-06 | Last modified: | 2024-10-09 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Design, synthesis, and structure-activity relationship of a bicyclic HBV capsid assembly modulator chemotype leading to the identification of clinical candidate AB-506. Bioorg.Med.Chem.Lett., 94, 2023
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8BVQ
| E. coli BAM complex (BamABCDE) bound to darobactin B | Descriptor: | Darobactin-B, Outer membrane protein assembly factor BamA, Outer membrane protein assembly factor BamB, ... | Authors: | Horne, J.E, Fenn, K.L, Radford, S.E, Ranson, N.A. | Deposit date: | 2022-12-05 | Release date: | 2023-05-24 | Last modified: | 2023-09-06 | Method: | ELECTRON MICROSCOPY (3.3 Å) | Cite: | Darobactin B Stabilises a Lateral-Closed Conformation of the BAM Complex in E. coli Cells. Angew.Chem.Int.Ed.Engl., 62, 2023
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6GQG
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8CSL
| Sub-tomogram averaging of erythrocyte ankyrin-1 complex | Descriptor: | Ammonium transporter Rh type A, Ankyrin-1, Band 3 anion transport protein, ... | Authors: | Vallese, F, Kim, K, Yen, L.Y, Johnston, J.D, Noble, A.J, Cali, T, Clarke, O.B. | Deposit date: | 2022-05-12 | Release date: | 2022-07-20 | Last modified: | 2024-02-14 | Method: | ELECTRON MICROSCOPY (25 Å) | Cite: | Architecture of the human erythrocyte ankyrin-1 complex. Nat.Struct.Mol.Biol., 29, 2022
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6ZI3
| Crystal structure of OleP-6DEB bound to L-rhamnose | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 6-DEOXYERYTHRONOLIDE B, Cytochrome P-450, ... | Authors: | Montemiglio, L.C, Savino, C, Vallone, B, Parisi, G, Freda, I. | Deposit date: | 2020-06-24 | Release date: | 2020-10-21 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.08 Å) | Cite: | Dissecting the Cytochrome P450 OleP Substrate Specificity: Evidence for a Preferential Substrate. Biomolecules, 10, 2020
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6XKU
| R. capsulatus cyt bc1 with one FeS protein in b position and one in c position (CIII2 b-c) | Descriptor: | Cytochrome b, Cytochrome c1, FE2/S2 (INORGANIC) CLUSTER, ... | Authors: | Steimle, S, Van Eeuwen, T, Ozturk, Y, Kim, H.J, Braitbard, M, Selamoglu, N, Garcia, B.A, Schneidman-Duhovny, D, Murakami, K, Daldal, F. | Deposit date: | 2020-06-27 | Release date: | 2020-12-30 | Last modified: | 2021-03-03 | Method: | ELECTRON MICROSCOPY (4.2 Å) | Cite: | Cryo-EM structures of engineered active bc 1 -cbb 3 type CIII 2 CIV super-complexes and electronic communication between the complexes. Nat Commun, 12, 2021
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6XKZ
| R. capsulatus CIII2CIV tripartite super-complex, conformation B (SC-1B) | Descriptor: | COPPER (II) ION, Cbb3-type cytochrome c oxidase subunit CcoP,Cytochrome c-type cyt cy, Cytochrome b, ... | Authors: | Steimle, S, Van Eeuwen, T, Ozturk, Y, Kim, H.J, Braitbard, M, Selamoglu, N, Garcia, B.A, Schneidman-Duhovny, D, Murakami, K, Daldal, F. | Deposit date: | 2020-06-27 | Release date: | 2020-12-30 | Last modified: | 2021-03-03 | Method: | ELECTRON MICROSCOPY (7.2 Å) | Cite: | Cryo-EM structures of engineered active bc 1 -cbb 3 type CIII 2 CIV super-complexes and electronic communication between the complexes. Nat Commun, 12, 2021
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7Q0Q
| Acetyltrasferase(3) type IIIa in complex with 3-N-methyl-nemycin B | Descriptor: | 3N methyl nemycin B, ACETATE ION, Aminoglycoside N(3)-acetyltransferase III, ... | Authors: | Pontillo, N, Guskov, A. | Deposit date: | 2021-10-16 | Release date: | 2022-11-02 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | The 3-N-alkylation of the neomycin B outmaneuvers the aminoglycoside resistant enzyme acetyltransferase(3)IIIa via an unexpected mechanism To Be Published
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