3BDJ
| Crystal Structure of Bovine Milk Xanthine Dehydrogenase with a Covalently Bound Oxipurinol Inhibitor | Descriptor: | CALCIUM ION, CARBONATE ION, FE2/S2 (INORGANIC) CLUSTER, ... | Authors: | Eger, B.T, Okamoto, K, Nishino, T, Pai, E.F, Nishino, T. | Deposit date: | 2007-11-14 | Release date: | 2008-11-25 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Mechanism of inhibition of xanthine oxidoreductase by allopurinol: crystal structure of reduced bovine milk xanthine oxidoreductase bound with oxipurinol. Nucleosides Nucleotides Nucleic Acids, 27, 2008
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7JGC
| Cryo-EM structure of bedaquiline-saturated Mycobacterium smegmatis ATP synthase FO region | Descriptor: | ATP synthase subunit a, ATP synthase subunit b, ATP synthase subunit b-delta, ... | Authors: | Guo, H, Courbon, G.M, Rubinstein, J.L. | Deposit date: | 2020-07-18 | Release date: | 2020-08-19 | Last modified: | 2024-03-06 | Method: | ELECTRON MICROSCOPY (3.4 Å) | Cite: | Structure of mycobacterial ATP synthase bound to the tuberculosis drug bedaquiline. Nature, 589, 2021
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7JG9
| Cryo-EM structure of bedaquiline-saturated mycobacterium smegmatis ATP synthase rotational state 2 (backbone model) | Descriptor: | ATP synthase epsilon chain, ATP synthase gamma chain, ATP synthase subunit a, ... | Authors: | Guo, H, Courbon, G.M, Rubinstein, J.L. | Deposit date: | 2020-07-18 | Release date: | 2020-08-19 | Last modified: | 2024-03-06 | Method: | ELECTRON MICROSCOPY (3.4 Å) | Cite: | Structure of mycobacterial ATP synthase bound to the tuberculosis drug bedaquiline. Nature, 589, 2021
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6O8C
| Crystal structure of STING CTT in complex with TBK1 | Descriptor: | N-(3-{[5-iodo-4-({3-[(thiophen-2-ylcarbonyl)amino]propyl}amino)pyrimidin-2-yl]amino}phenyl)pyrrolidine-1-carboxamide, Serine/threonine-protein kinase TBK1, Stimulator of interferon genes protein | Authors: | Li, P, Zhao, B, Du, F. | Deposit date: | 2019-03-09 | Release date: | 2019-05-22 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (3.17 Å) | Cite: | A conserved PLPLRT/SD motif of STING mediates the recruitment and activation of TBK1. Nature, 569, 2019
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6G0R
| Crystal Structure of the first bromodomain of human BRD4 in complex with an acetylated POLR2A peptide (K775ac/K778ac) | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, DNA-directed RNA polymerase II subunit RPB1 | Authors: | Filippakopoulos, P, Picaud, S, Pike, A.C.W, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C. | Deposit date: | 2018-03-19 | Release date: | 2018-11-28 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | Interactome Rewiring Following Pharmacological Targeting of BET Bromodomains. Mol. Cell, 73, 2019
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1YGJ
| Crystal Structure of Pyridoxal Kinase in Complex with Roscovitine and Derivatives | Descriptor: | (2R)-2-({6-[BENZYL(METHYL)AMINO]-9-ISOPROPYL-9H-PURIN-2-YL}AMINO)BUTAN-1-OL, Pyridoxal kinase | Authors: | Tang, L, Li, M.-H, Cao, P, Wang, F, Chang, W.-R, Bach, S, Reinhardt, J, Ferandin, Y, Koken, M, Galons, H, Wan, Y, Gray, N, Meijer, L, Jiang, T, Liang, D.-C. | Deposit date: | 2005-01-05 | Release date: | 2005-07-05 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Crystal structure of pyridoxal kinase in complex with roscovitine and derivatives J.Biol.Chem., 280, 2005
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8P0D
| Human 14-3-3 sigma in complex with human MDM2 peptide | Descriptor: | 14-3-3 protein sigma, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | Authors: | Roversi, P, Ward, J, Doveston, R, Kwon, H, Romartinez Alonso, B. | Deposit date: | 2023-05-10 | Release date: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.31 Å) | Cite: | Characterizing the protein-protein interaction between MDM2 and 14-3-3 sigma ; proof of concept for small molecule stabilization. J.Biol.Chem., 300, 2024
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3KRR
| Crystal Structure of JAK2 complexed with a potent quinoxaline ATP site inhibitor | Descriptor: | 8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-2-(1-piperidin-4-yl-1H-pyrazol-4-yl)quinoxaline, Tyrosine-protein kinase JAK2 | Authors: | Tavares, G.A, Gerspacher, M, Kroemer, M, Scheufler, C. | Deposit date: | 2009-11-19 | Release date: | 2010-07-21 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Potent and Selective Inhibition of Polycythemia by the Quinoxaline JAK2 Inhibitor NVP-BSK805 Mol.Cancer Ther., 9, 2010
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3KRX
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1ZEY
| CGG A-DNA | Descriptor: | 5'-D(*CP*CP*CP*CP*GP*CP*GP*GP*GP*G)-3', SODIUM ION | Authors: | Hays, F.A, Teegarden, A.T, Jones, Z.J.R, Harms, M, Raup, D, Watson, J, Cavaliere, E, Ho, P.S. | Deposit date: | 2005-04-19 | Release date: | 2005-05-10 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | How sequence defines structure: a crystallographic map of DNA structure and conformation. Proc.Natl.Acad.Sci.Usa, 102, 2005
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1ZF6
| TGG DUPLEX A-DNA | Descriptor: | 5'-D(*CP*CP*CP*CP*AP*TP*GP*GP*GP*G)-3', CALCIUM ION, SODIUM ION | Authors: | Hays, F.A, Teegarden, A.T, Jones, Z.J.R, Harms, M, Raup, D, Watson, J, Cavaliere, E, Ho, P.S. | Deposit date: | 2005-04-19 | Release date: | 2005-05-10 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | How sequence defines structure: a crystallographic map of DNA structure and conformation. Proc.Natl.Acad.Sci.Usa, 102, 2005
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8OWZ
| Crystal structure of human Sirt2 in complex with a triazole-based SirReal | Descriptor: | (R,R)-2,3-BUTANEDIOL, 1,2-ETHANEDIOL, 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-[[3-[[1-(2-methoxyethyl)-1,2,3-triazol-4-yl]methoxy]phenyl]methyl]-1,3-thiazol-2-yl]ethanamide, ... | Authors: | Friedrich, F, Zhang, L, Schiedel, M, Einsle, O, Jung, M. | Deposit date: | 2023-04-28 | Release date: | 2023-11-15 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Development of First-in-Class Dual Sirt2/HDAC6 Inhibitors as Molecular Tools for Dual Inhibition of Tubulin Deacetylation. J.Med.Chem., 66, 2023
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1ZG9
| Crystal Structure of 5-{[amino(imino)methyl]amino}-2-(sulfanylmethyl)pentanoic acid Bound to Activated Porcine Pancreatic Carboxypeptidase B | Descriptor: | 5-{[AMINO(IMINO)METHYL]AMINO}-2-(SULFANYLMETHYL)PENTANOIC ACID, ZINC ION, procarboxypeptidase B | Authors: | Adler, M, Bryant, J, Buckman, B, Islam, I, Larsen, B, Finster, S, Kent, L, May, K, Mohan, R, Yuan, S, Whitlow, M. | Deposit date: | 2005-04-20 | Release date: | 2005-07-12 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Crystal structures of potent thiol-based inhibitors bound to carboxypeptidase b. Biochemistry, 44, 2005
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6OQ5
| Structure of the full-length Clostridium difficile toxin B in complex with 3 VHHs | Descriptor: | 5D, 7F, E3, ... | Authors: | Chen, P, Lam, K, Jin, R. | Deposit date: | 2019-04-25 | Release date: | 2019-07-10 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (3.87 Å) | Cite: | Structure of the full-length Clostridium difficile toxin B. Nat.Struct.Mol.Biol., 26, 2019
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6D9X
| Discovery of Potent 2-Aryl-6,7-Dihydro-5HPyrrolo[ 1,2-a]imidazoles as WDR5 WIN-site Inhibitors Using Fragment-Based Methods and Structure-Based Design | Descriptor: | 2-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole, SODIUM ION, WD repeat-containing protein 5 | Authors: | Phan, J, Fesik, S.W. | Deposit date: | 2018-04-30 | Release date: | 2018-09-05 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | Discovery of Potent 2-Aryl-6,7-dihydro-5 H-pyrrolo[1,2- a]imidazoles as WDR5-WIN-Site Inhibitors Using Fragment-Based Methods and Structure-Based Design. J. Med. Chem., 61, 2018
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3KXM
| Crystal structure of Z. mays CK2 kinase alpha subunit in complex with the inhibitor K74 | Descriptor: | Casein kinase II subunit alpha, N-methyl-2-[(4,5,6,7-tetrabromo-1-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide | Authors: | Papinutto, E, Franchin, C, Battistutta, R. | Deposit date: | 2009-12-03 | Release date: | 2010-11-17 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | ATP site-directed inhibitors of protein kinase CK2: an update. Curr Top Med Chem, 11, 2011
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3B9M
| Human serum albumin complexed with myristate, 3'-azido-3'-deoxythymidine (AZT) and salicylic acid | Descriptor: | 2-HYDROXYBENZOIC ACID, 3'-azido-3'-deoxythymidine, MYRISTIC ACID, ... | Authors: | Zhu, L, Yang, F, Chen, L, Meehan, E.J, Huang, M. | Deposit date: | 2007-11-05 | Release date: | 2008-05-27 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | A new drug binding subsite on human serum albumin and drug-drug interaction studied by X-ray crystallography J.Struct.Biol., 162, 2008
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4TLK
| Crystal Structure of Human Transthyretin Ser85Pro/Glu92Pro Mutant | Descriptor: | DI(HYDROXYETHYL)ETHER, GLYCEROL, SODIUM ION, ... | Authors: | Saelices, L, Cascio, D, Sawaya, M, Eisenberg, D.S. | Deposit date: | 2014-05-30 | Release date: | 2015-10-21 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.44 Å) | Cite: | Uncovering the Mechanism of Aggregation of Human Transthyretin. J.Biol.Chem., 290, 2015
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6NZD
| Cryo-EM Structure of the Lysosomal Folliculin Complex (FLCN-FNIP2-RagA-RagC-Ragulator) | Descriptor: | 9-{5-O-[(S)-hydroxy{[(R)-hydroxy(thiophosphonooxy)phosphoryl]oxy}phosphoryl]-alpha-L-arabinofuranosyl}-3,9-dihydro-1H-purine-2,6-dione, Folliculin, Folliculin-interacting protein 2, ... | Authors: | Fromm, S.A, Young, L.N, Hurley, J.H. | Deposit date: | 2019-02-13 | Release date: | 2019-11-06 | Last modified: | 2019-12-18 | Method: | ELECTRON MICROSCOPY (3.6 Å) | Cite: | Structural mechanism of a Rag GTPase activation checkpoint by the lysosomal folliculin complex. Science, 366, 2019
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4RVL
| CHK1 kinase domain with diazacarbazole compound 7: 3-(2-hydroxyphenyl)-9H-pyrrolo[2,3-b:5,4-c']dipyridine-6-carbonitrile | Descriptor: | 3-(2-hydroxyphenyl)-9H-pyrrolo[2,3-b:5,4-c']dipyridine-6-carbonitrile, Serine/threonine-protein kinase Chk1 | Authors: | Wiesmann, C, Wu, P. | Deposit date: | 2014-11-26 | Release date: | 2015-06-03 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Mitigation of Acetylcholine Esterase Activity in the 1,7-Diazacarbazole Series of Inhibitors of Checkpoint Kinase 1. J.Med.Chem., 58, 2015
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6O0L
| crystal structure of BCL-2 G101V mutation with venetoclax | Descriptor: | 4-{4-[(4'-chloro-5,5-dimethyl[3,4,5,6-tetrahydro[1,1'-biphenyl]]-2-yl)methyl]piperazin-1-yl}-N-[(3-nitro-4-{[(oxan-4-yl )methyl]amino}phenyl)sulfonyl]-2-[(1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]benzamide, Apoptosis regulator Bcl-2,Bcl-2-like protein 1,Apoptosis regulator Bcl-2, CHLORIDE ION, ... | Authors: | Birkinshaw, R.W, Luo, C.S, Colman, P.M, Czabotar, P.E. | Deposit date: | 2019-02-16 | Release date: | 2019-05-22 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structures of BCL-2 in complex with venetoclax reveal the molecular basis of resistance mutations. Nat Commun, 10, 2019
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6O0P
| crystal structure of BCL-2 G101A mutation with venetoclax | Descriptor: | 4-{4-[(4'-chloro-5,5-dimethyl[3,4,5,6-tetrahydro[1,1'-biphenyl]]-2-yl)methyl]piperazin-1-yl}-N-[(3-nitro-4-{[(oxan-4-yl )methyl]amino}phenyl)sulfonyl]-2-[(1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]benzamide, Apoptosis regulator Bcl-2,Bcl-2-like protein 1,Apoptosis regulator Bcl-2, DI(HYDROXYETHYL)ETHER | Authors: | Birkinshaw, R.W, Luo, C.S, Colman, P.M, Czabotar, P.E. | Deposit date: | 2019-02-17 | Release date: | 2019-05-22 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structures of BCL-2 in complex with venetoclax reveal the molecular basis of resistance mutations. Nat Commun, 10, 2019
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4TRP
| Crystal structure of monoclonal antibody against neuroblastoma associated antigen. | Descriptor: | Heavy chain of monoclonal antibody against neuroblastoma associated antigen, Light chain of monoclonal antibody against neuroblastoma associated antigen | Authors: | Horwacik, I, Golik, P, Grudnik, P, Zdzalik, M, Rokita, H, Dubin, G. | Deposit date: | 2014-06-17 | Release date: | 2015-07-15 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | Structural Basis of GD2 Ganglioside and Mimetic Peptide Recognition by 14G2a Antibody. Mol.Cell Proteomics, 14, 2015
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6BS1
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1ZD5
| Human soluble epoxide hydrolase 4-(3-cyclohexyluriedo)-heptanoic acid complex | Descriptor: | 7-{[(CYCLOHEXYLAMINO)CARBONYL]AMINO}HEPTANOIC ACID, MAGNESIUM ION, PHOSPHATE ION, ... | Authors: | Gomez, G.A, Morisseau, C, Hammock, B.D, Christianson, D.W. | Deposit date: | 2005-04-14 | Release date: | 2006-03-07 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Human soluble epoxide hydrolase: structural basis of inhibition by 4-(3-cyclohexylureido)-carboxylic acids Protein Sci., 15, 2006
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