6L6W
 
 | | The structure of ScoE with intermediate | | Descriptor: | (3R)-3-[[(1R)-1,2-bis(oxidanyl)-2-oxidanylidene-ethyl]amino]butanoic acid, FE (II) ION, FORMIC ACID, ... | | Authors: | Chen, T.Y, Chen, J, Zhou, J, Chang, W. | | Deposit date: | 2019-10-29 | | Release date: | 2020-03-04 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.17 Å) | | Cite: | Pathway from N-Alkylglycine to Alkylisonitrile Catalyzed by Iron(II) and 2-Oxoglutarate-Dependent Oxygenases.
Angew.Chem.Int.Ed.Engl., 59, 2020
|
|
6L6X
 | | The structure of ScoE with substrate | | Descriptor: | (3~{R})-3-(2-hydroxy-2-oxoethylamino)butanoic acid, D(-)-TARTARIC ACID, FE (II) ION, ... | | Authors: | Chen, T.Y, Chen, J, Zhou, J, Chang, W. | | Deposit date: | 2019-10-29 | | Release date: | 2020-03-04 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.18 Å) | | Cite: | Pathway from N-Alkylglycine to Alkylisonitrile Catalyzed by Iron(II) and 2-Oxoglutarate-Dependent Oxygenases.
Angew.Chem.Int.Ed.Engl., 59, 2020
|
|
6L86
 | | The structure of SfaA | | Descriptor: | (2S)-2-hydroxybutanedioic acid, D-MALATE, FE (II) ION, ... | | Authors: | Chen, T.Y, Chen, J, Zhou, J, Chang, W. | | Deposit date: | 2019-11-05 | | Release date: | 2020-03-04 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.23 Å) | | Cite: | Pathway from N-Alkylglycine to Alkylisonitrile Catalyzed by Iron(II) and 2-Oxoglutarate-Dependent Oxygenases.
Angew.Chem.Int.Ed.Engl., 59, 2020
|
|
7WKC
 | |
6B4W
 | | TTK in Complex with Inhibitor | | Descriptor: | 4-{[4-(cyclopentyloxy)-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino}-3-methoxy-N-methylbenzamide, CACODYLATE ION, Dual specificity protein kinase TTK | | Authors: | Delker, S, Chamberlain, P.P. | | Deposit date: | 2017-09-27 | | Release date: | 2017-10-25 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | The Discovery of a Dual TTK Protein Kinase/CDC2-Like Kinase (CLK2) Inhibitor for the Treatment of Triple Negative Breast Cancer Initiated from a Phenotypic Screen.
J. Med. Chem., 60, 2017
|
|
6BKW
 | | BTK complex with compound 12 | | Descriptor: | GLYCEROL, N-(3-{5-[(1,5-dimethyl-1H-pyrazol-3-yl)amino]-1-methyl-6-oxo-1,6-dihydropyridazin-3-yl}-2,6-difluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide, SULFATE ION, ... | | Authors: | Kiefer, J.R, Eigenbrot, C, Yu, C.L. | | Deposit date: | 2017-11-09 | | Release date: | 2018-11-07 | | Last modified: | 2019-03-27 | | Method: | X-RAY DIFFRACTION (1.499 Å) | | Cite: | Water molecules in protein-ligand interfaces. Evaluation of software tools and SAR comparison.
J. Comput. Aided Mol. Des., 33, 2019
|
|
6BKE
 | | BTK complex with compound 10 | | Descriptor: | N-[2-(2-hydroxyethyl)-3-{5-[(5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1,6-dihydropyridazin-3-yl}phenyl]-1-benzothiophene-2-carboxamide, SULFATE ION, Tyrosine-protein kinase BTK | | Authors: | Kiefer, J.R, Eigenbrot, C, Yu, C.L, Wang, G.X. | | Deposit date: | 2017-11-08 | | Release date: | 2018-11-07 | | Last modified: | 2019-03-27 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Water molecules in protein-ligand interfaces. Evaluation of software tools and SAR comparison.
J. Comput. Aided Mol. Des., 33, 2019
|
|
6BIK
 | | BTK complex with compound 7 | | Descriptor: | 4-tert-butyl-N-[2-(hydroxymethyl)-3-(1-methyl-5-{[5-(morpholine-4-carbonyl)pyridin-2-yl]amino}-6-oxo-1,6-dihydropyridazin-3-yl)phenyl]benzamide, GLYCEROL, SULFATE ION, ... | | Authors: | Kiefer, J.R, Eigenbrot, C, Yu, C.L. | | Deposit date: | 2017-11-02 | | Release date: | 2018-11-07 | | Last modified: | 2019-03-27 | | Method: | X-RAY DIFFRACTION (1.901 Å) | | Cite: | Water molecules in protein-ligand interfaces. Evaluation of software tools and SAR comparison.
J. Comput. Aided Mol. Des., 33, 2019
|
|
6BKH
 | | BTK complex with compound 11 | | Descriptor: | N-[2-(hydroxymethyl)-3-{5-[(5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1,6-dihydropyridazin-3-yl}phenyl]-1-benzothiophene-2-carboxamide, SULFATE ION, Tyrosine-protein kinase BTK | | Authors: | Kiefer, J.R, Eigenbrot, C, Yu, C.L. | | Deposit date: | 2017-11-08 | | Release date: | 2018-11-07 | | Last modified: | 2019-03-27 | | Method: | X-RAY DIFFRACTION (1.792 Å) | | Cite: | Water molecules in protein-ligand interfaces. Evaluation of software tools and SAR comparison.
J. Comput. Aided Mol. Des., 33, 2019
|
|
6BLN
 | | BTK complex with compound 13 | | Descriptor: | GLYCEROL, N-(3-{5-[(1,5-dimethyl-1H-pyrazol-3-yl)amino]-6-oxo-1,6-dihydropyridazin-3-yl}-2,6-difluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide, SULFATE ION, ... | | Authors: | Kiefer, J.R, Eigenbrot, C, Yu, C.L. | | Deposit date: | 2017-11-10 | | Release date: | 2018-11-07 | | Last modified: | 2019-03-27 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Water molecules in protein-ligand interfaces. Evaluation of software tools and SAR comparison.
J. Comput. Aided Mol. Des., 33, 2019
|
|
7CPY
 | | Lovastatin nonaketide synthase with LovC | | Descriptor: | Lovastatin nonaketide synthase, enoyl reductase component lovC, polyketide synthase component, ... | | Authors: | Wang, J, Wang, Z. | | Deposit date: | 2020-08-08 | | Release date: | 2021-01-13 | | Last modified: | 2021-12-15 | | Method: | ELECTRON MICROSCOPY (3.6 Å) | | Cite: | Structural basis for the biosynthesis of lovastatin.
Nat Commun, 12, 2021
|
|
7CPX
 | | Lovastatin nonaketide synthase | | Descriptor: | Lovastatin nonaketide synthase, polyketide synthase component, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Wang, J, Wang, Z. | | Deposit date: | 2020-08-08 | | Release date: | 2021-01-13 | | Last modified: | 2021-12-15 | | Method: | ELECTRON MICROSCOPY (2.91 Å) | | Cite: | Structural basis for the biosynthesis of lovastatin.
Nat Commun, 12, 2021
|
|
3TL1
 | | Crystal structure of the Streptomyces coelicolor WhiE ORFVI polyketide aromatase/cyclase | | Descriptor: | 6,7,9-trihydroxy-3-methyl-1H-benzo[g]isochromen-1-one, GLYCEROL, Polyketide cyclase | | Authors: | Lee, M.-Y, Ames, B.D, Zhang, W, Tang, Y, Tsai, S.-C. | | Deposit date: | 2011-08-29 | | Release date: | 2012-04-04 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Insight into the Molecular Basis of Aromatic Polyketide Cyclization: Crystal Structure and in Vitro Characterization of WhiE-ORFVI.
Biochemistry, 51, 2012
|
|
7SKN
 | |
7SKO
 | | De novo synthetic protein DIG8-CC (orthogonal space group) | | Descriptor: | De novo synthetic protein DIG8-CC, MAGNESIUM ION | | Authors: | Mendes, S.R, Eckhard, U, Marcos, E, Gomis-Ruth, F.X. | | Deposit date: | 2021-10-21 | | Release date: | 2022-10-12 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | De novo design of immunoglobulin-like domains
Nat Commun, 13, 2022
|
|
7SKP
 | |
5YM0
 | | The crystal structure of DHAD | | Descriptor: | Dihydroxy-acid dehydratase, chloroplastic, SULFATE ION | | Authors: | Zang, X, Huang, W.X, Cheng, R, Wu, L, Zhou, J.H, Tang, Y, Yan, Y. | | Deposit date: | 2017-10-20 | | Release date: | 2018-10-24 | | Method: | X-RAY DIFFRACTION (1.842 Å) | | Cite: | The crystal structure of DHAD
To Be Published
|
|
