6CCL
| Crystal structure of E.coli Phosphopantetheine Adenylyltransferase (PPAT/CoaD) in complex with 1-benzyl-1H-imidazo[4,5-b]pyridine | Descriptor: | 1-benzyl-1H-imidazo[4,5-b]pyridine, DIMETHYL SULFOXIDE, Phosphopantetheine adenylyltransferase, ... | Authors: | Mamo, M, Appleton, B.A. | Deposit date: | 2018-02-07 | Release date: | 2018-03-14 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.77 Å) | Cite: | Fragment-Based Drug Discovery of Inhibitors of Phosphopantetheine Adenylyltransferase from Gram-Negative Bacteria. J. Med. Chem., 61, 2018
|
|
6CHP
| |
5N21
| Crystal structure of the BCL6 BTB domain in complex with pyrazolo-pyrimidine ligand | Descriptor: | 2-[(2~{S})-1-[3-cyano-7-[(2-oxidanylidene-3,4-dihydro-1~{H}-quinolin-6-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]ethanoic acid, B-cell lymphoma 6 protein, CHLORIDE ION | Authors: | Robb, G, Ferguson, A, Hargreaves, D. | Deposit date: | 2017-02-06 | Release date: | 2017-05-17 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.58 Å) | Cite: | Discovery of Pyrazolo[1,5-a]pyrimidine B-Cell Lymphoma 6 (BCL6) Binders and Optimization to High Affinity Macrocyclic Inhibitors. J. Med. Chem., 60, 2017
|
|
8T5Q
| |
6QS1
| |
6WCE
| Structure of the periplasmic binding protein P5PA | Descriptor: | PYRIDOXAL-5'-PHOSPHATE, Pyridoxal-5-phosphate binding protein A (P5PA) | Authors: | Pan, C, Zimmer, A, Shah, M, Huynh, M, Lai, C.C.L, Sit, B, Hooda, Y, Moraes, T.F. | Deposit date: | 2020-03-30 | Release date: | 2021-08-25 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.754 Å) | Cite: | Actinobacillus utilizes a binding protein-dependent ABC transporter to acquire the active form of vitamin B 6 . J.Biol.Chem., 297, 2021
|
|
6GRS
| |
6GIX
| Water-soluble Chlorophyll Protein (WSCP) from Lepidium virginicum (Mutation L91P) with Chlorophyll-b | Descriptor: | CHLOROPHYLL B, Water-soluble chlorophyll protein | Authors: | Palm, D.M, Agostini, A, Averesch, V, Girr, P, Werwie, M, Takahashi, S, Satoh, H, Jaenicke, E, Paulsen, H. | Deposit date: | 2018-05-15 | Release date: | 2018-10-17 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Chlorophyll a/b binding-specificity in water-soluble chlorophyll protein. Nat Plants, 4, 2018
|
|
7UI0
| Post-fusion ectodomain of HSV-1 gB in complex with HSV010-13 Fab | Descriptor: | Envelope glycoprotein B, HSV10-13 Fab Heavy chain, HSV10-13 Light chain | Authors: | Windsor, I.W, Kong, S.L, Garforth, S.J, Almo, S.C, Harrison, S.C. | Deposit date: | 2022-03-28 | Release date: | 2023-02-08 | Last modified: | 2023-02-15 | Method: | ELECTRON MICROSCOPY (3.4 Å) | Cite: | A non-neutralizing glycoprotein B monoclonal antibody protects against herpes simplex virus disease in mice. J.Clin.Invest., 133, 2023
|
|
7UHZ
| Post-fusion ectodomain of HSV-1 gB in complex with BMPC-23 Fab | Descriptor: | BMPC-23 Fab Heavy chain, BMPC-23 Fab Light chain, Envelope glycoprotein B | Authors: | Windsor, I.W, Kong, S.L, Garforth, S.J, Almo, S.C, Harrison, S.C. | Deposit date: | 2022-03-28 | Release date: | 2023-02-08 | Last modified: | 2023-02-15 | Method: | ELECTRON MICROSCOPY (3.3 Å) | Cite: | A non-neutralizing glycoprotein B monoclonal antibody protects against herpes simplex virus disease in mice. J.Clin.Invest., 133, 2023
|
|
7UMX
| Crystal structure of Acinetobacter baumannii FabI in complex with NAD and (R,E)-3-(7-amino-8-oxo-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-3-yl)-N-methyl-N-((3-methylbenzofuran-2-yl)methyl)acrylamide | Descriptor: | (2E)-3-[(7R)-7-amino-8-oxo-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-3-yl]-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide, Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE | Authors: | Hajian, B. | Deposit date: | 2022-04-08 | Release date: | 2023-02-15 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.39 Å) | Cite: | An Iterative Approach Guides Discovery of the FabI Inhibitor Fabimycin, a Late-Stage Antibiotic Candidate with In Vivo Efficacy against Drug-Resistant Gram-Negative Infections Acs Cent.Sci., 8, 2022
|
|
7UMY
| Crystal structure of Acinetobacter baumannii FabI in complex with NAD and Fabimycin ((S,E)-3-(7-amino-8-oxo-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-3-yl)-N-methyl-N-((3-methylbenzofuran-2-yl)methyl)acrylamide) | Descriptor: | (2E)-3-[(7S)-7-amino-8-oxo-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-3-yl]-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide, Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE | Authors: | Hajian, B. | Deposit date: | 2022-04-08 | Release date: | 2023-02-15 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.74 Å) | Cite: | An Iterative Approach Guides Discovery of the FabI Inhibitor Fabimycin, a Late-Stage Antibiotic Candidate with In Vivo Efficacy against Drug-Resistant Gram-Negative Infections Acs Cent.Sci., 8, 2022
|
|
7UMW
| Crystal structure of E. Coli FabI in complex with NAD and Fabimycin ((S,E)-3-(7-amino-8-oxo-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-3-yl)-N-methyl-N-((3-methylbenzofuran-2-yl)methyl)acrylamide) | Descriptor: | (2E)-3-[(7S)-7-amino-8-oxo-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-3-yl]-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide, Enoyl-[acyl-carrier-protein] reductase [NADH] FabI, NICOTINAMIDE-ADENINE-DINUCLEOTIDE | Authors: | Hajian, B. | Deposit date: | 2022-04-08 | Release date: | 2022-12-14 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.54 Å) | Cite: | An Iterative Approach Guides Discovery of the FabI Inhibitor Fabimycin, a Late-Stage Antibiotic Candidate with In Vivo Efficacy against Drug-Resistant Gram-Negative Infections Acs Cent.Sci., 8, 2022
|
|
1BXR
| STRUCTURE OF CARBAMOYL PHOSPHATE SYNTHETASE COMPLEXED WITH THE ATP ANALOG AMPPNP | Descriptor: | CARBAMOYL-PHOSPHATE SYNTHASE, CHLORIDE ION, L-ornithine, ... | Authors: | Thoden, J.B, Wesenberg, G, Raushel, F.M, Holden, H.M. | Deposit date: | 1998-10-08 | Release date: | 1999-04-20 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Carbamoyl phosphate synthetase: closure of the B-domain as a result of nucleotide binding. Biochemistry, 38, 1999
|
|
8BMX
| Bacteroides thetaiotaomicron B12 TonB dependent transporter in complex with a surface lipoprotein | Descriptor: | Putative TonB-linked outer membrane receptor, YncE family protein | Authors: | Abellon-Ruiz, J, Jana, K, Silale, A, Basle, A, Kleinekathofer, U, van den Berg, B. | Deposit date: | 2022-11-11 | Release date: | 2023-09-20 | Method: | X-RAY DIFFRACTION (3.72 Å) | Cite: | BtuB TonB-dependent transporters and BtuG surface lipoproteins form stable complexes for vitamin B 12 uptake in gut Bacteroides. Nat Commun, 14, 2023
|
|
7SD2
| |
8ETR
| CryoEM Structure of NLRP3 NACHT domain in complex with G2394 | Descriptor: | (6S,8R)-N-[(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoyl]-6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-sulfonamide, ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | Authors: | Murray, J.M, Johnson, M.C. | Deposit date: | 2022-10-17 | Release date: | 2022-11-02 | Last modified: | 2024-06-19 | Method: | ELECTRON MICROSCOPY (3.5 Å) | Cite: | Overcoming Preclinical Safety Obstacles to Discover ( S )- N -((1,2,3,5,6,7-Hexahydro- s -indacen-4-yl)carbamoyl)-6-(methylamino)-6,7-dihydro-5 H -pyrazolo[5,1- b ][1,3]oxazine-3-sulfonamide (GDC-2394): A Potent and Selective NLRP3 Inhibitor. J.Med.Chem., 65, 2022
|
|
5GV5
| Crystal structure of Candida antarctica Lipase B with active Ser105 modified with a phosphonate inhibitor | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Lipase B, ... | Authors: | Park, S.Y, Lee, H. | Deposit date: | 2016-09-02 | Release date: | 2017-09-13 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.89 Å) | Cite: | Structural and Experimental Evidence for the Enantiomeric Recognition toward a Bulky sec-Alcohol by Candida antarctica Lipase B Acs Catalysis, 6, 2016
|
|
6CT2
| MYST histone acetyltransferase KAT6A/B in complex with WM-1119 | Descriptor: | 3-fluoro-N'-[(2-fluorophenyl)sulfonyl]-5-(pyridin-2-yl)benzohydrazide, Histone acetyltransferase KAT8, MAGNESIUM ION, ... | Authors: | Ren, B, Peat, T.S. | Deposit date: | 2018-03-22 | Release date: | 2018-08-01 | Last modified: | 2018-08-22 | Method: | X-RAY DIFFRACTION (2.128 Å) | Cite: | Inhibitors of histone acetyltransferases KAT6A/B induce senescence and arrest tumour growth. Nature, 560, 2018
|
|
8T5P
| |
6GRQ
| |
8UMO
| Murine CD94-NKG2A receptor in complex with Qa-1b presenting AMAPRTLLL | Descriptor: | BROMIDE ION, Beta-2-microglobulin, H-2 class I histocompatibility antigen, ... | Authors: | MacLachlan, B.J, Rossjohn, J, Vivian, J.P. | Deposit date: | 2023-10-18 | Release date: | 2024-01-17 | Last modified: | 2024-04-17 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Structure of the murine CD94-NKG2A receptor in complex with Qa-1 b presenting an MHC-I leader peptide. Febs J., 291, 2024
|
|
7UM8
| Crystal structure of E. Coli FabI in complex with NAD and (R,E)-3-(7-amino-8-oxo-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-3-yl)-N-methyl-N-((3-methylbenzofuran-2-yl)methyl)acrylamide | Descriptor: | (2E)-3-[(7R)-7-amino-8-oxo-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-3-yl]-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide, Enoyl-[acyl-carrier-protein] reductase [NADH] FabI, NICOTINAMIDE-ADENINE-DINUCLEOTIDE | Authors: | Hajian, B. | Deposit date: | 2022-04-06 | Release date: | 2023-02-15 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | An Iterative Approach Guides Discovery of the FabI Inhibitor Fabimycin, a Late-Stage Antibiotic Candidate with In Vivo Efficacy against Drug-Resistant Gram-Negative Infections Acs Cent.Sci., 8, 2022
|
|
5MNS
| Structural and functional characterization of OleP in complex with 6DEB in sodium formate | Descriptor: | 6-DEOXYERYTHRONOLIDE B, Cytochrome P-450, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Parisi, G, Savino, C, Montemiglio, L.C, Vallone, B. | Deposit date: | 2016-12-13 | Release date: | 2018-02-28 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.62 Å) | Cite: | Substrate-induced conformational change in cytochrome P450 OleP. FASEB J., 33, 2019
|
|
8V2F
| Crystal structure of IRAK4 kinase domain with compound 9 | Descriptor: | CHLORIDE ION, GLYCEROL, Interleukin-1 receptor-associated kinase 4, ... | Authors: | Weiss, M.M, Zheng, X, Browne, C.M, Campbell, V, Chen, D, Enerson, B, Fei, X, Huang, X, Klaus, C.R, Li, H, Mayo, M, McDonald, A.A, Paul, A, Sharma, K, Shi, Y, Slavin, A, Walter, D.M, Yuan, K, Zhang, Y, Zhu, X, Kelleher, J, Ji, N, Walker, D, Mainolfi, N. | Deposit date: | 2023-11-22 | Release date: | 2024-07-03 | Last modified: | 2024-07-24 | Method: | X-RAY DIFFRACTION (2.09 Å) | Cite: | Discovery of KT-413, a Targeted Protein Degrader of IRAK4 and IMiD Substrates Targeting MYD88 Mutant Diffuse Large B-Cell Lymphoma. J.Med.Chem., 67, 2024
|
|