7E5U
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7e5u by Molmil](/molmil-images/mine/7e5u) | Crystal structure of Phm7 | Descriptor: | CHLORIDE ION, Diels-Alderase, GLYCEROL, ... | Authors: | Fujiyama, K, Kato, N, Kinugasa, K, Hino, T, Takahashi, S, Nagano, S. | Deposit date: | 2021-02-20 | Release date: | 2021-06-30 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.62 Å) | Cite: | Molecular Basis for Two Stereoselective Diels-Alderases that Produce Decalin Skeletons*. Angew.Chem.Int.Ed.Engl., 60, 2021
|
|
7E5T
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7e5t by Molmil](/molmil-images/mine/7e5t) | Crystal structure of Fsa2 | Descriptor: | Diels-Alderase fsa2, ETHANOL, PENTAETHYLENE GLYCOL, ... | Authors: | Fujiyama, K, Kato, N, Kinugasa, K, Hino, T, Takahashi, S, Nagano, S. | Deposit date: | 2021-02-20 | Release date: | 2021-06-30 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.16977525 Å) | Cite: | Molecular Basis for Two Stereoselective Diels-Alderases that Produce Decalin Skeletons*. Angew.Chem.Int.Ed.Engl., 60, 2021
|
|
7DWO
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7dwo by Molmil](/molmil-images/mine/7dwo) | |
7DWN
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7dwn by Molmil](/molmil-images/mine/7dwn) | Crystal structure of Vibrio fischeri DarR in complex with DNA reveals the transcriptional activation mechanism of LTTR family members | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Predicted DNA-binding transcriptional regulator | Authors: | Wang, W.W, Wu, H, He, J.H, Yu, F. | Deposit date: | 2021-01-17 | Release date: | 2021-07-07 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.32 Å) | Cite: | Crystal structure details of Vibrio fischeri DarR and mutant DarR-M202I from LTTR family reveals their activation mechanism. Int.J.Biol.Macromol., 183, 2021
|
|
7ENB
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7enb by Molmil](/molmil-images/mine/7enb) | |
7E8P
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7e8p by Molmil](/molmil-images/mine/7e8p) | Crystal structure of a Flavin-dependent Monooxygenase HadA wild type complexed with reduced FAD and 4-nitrophenol | Descriptor: | Chlorophenol monooxygenase, DIHYDROFLAVINE-ADENINE DINUCLEOTIDE, P-NITROPHENOL | Authors: | Pimviriyakul, P, Jaruwat, A, Chitnumsub, P, Chaiyen, P. | Deposit date: | 2021-03-02 | Release date: | 2021-07-21 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structural insights into a flavin-dependent dehalogenase HadA explain catalysis and substrate inhibition via quadruple pi-stacking. J.Biol.Chem., 297, 2021
|
|
7E0P
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7e0p by Molmil](/molmil-images/mine/7e0p) | Crystal Structure of Human Indoleamine 2,3-dioxygenagse 1 (hIDO1) Complexed with 4-(((6-Bromo-1H-indazol-4-yl)amino)methyl)phenol (2) | Descriptor: | 4-[[(6-bromanyl-1~{H}-indazol-4-yl)amino]methyl]phenol, ACETIC ACID, Indoleamine 2,3-dioxygenase 1, ... | Authors: | Li, G.-B, Ning, X.-L. | Deposit date: | 2021-01-28 | Release date: | 2021-07-21 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.635 Å) | Cite: | X-ray Structure-Guided Discovery of a Potent, Orally Bioavailable, Dual Human Indoleamine/Tryptophan 2,3-Dioxygenase (hIDO/hTDO) Inhibitor That Shows Activity in a Mouse Model of Parkinson's Disease. J.Med.Chem., 64, 2021
|
|
7EMZ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7emz by Molmil](/molmil-images/mine/7emz) | |
7E0S
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7e0s by Molmil](/molmil-images/mine/7e0s) | Crystal Structure of Human Indoleamine 2,3-dioxygenagse 1 (hIDO1) Complexed with (1R,2S)-2-(((6-Bromo-1H-indazol-4-yl)amino)methyl)cyclohexan-1-ol (23) | Descriptor: | (1~{R},2~{S})-2-[[(6-bromanyl-1~{H}-indazol-4-yl)amino]methyl]cyclohexan-1-ol, ACETIC ACID, Indoleamine 2,3-dioxygenase 1, ... | Authors: | Li, G.-B, Ning, X.-L. | Deposit date: | 2021-01-28 | Release date: | 2021-07-21 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.712 Å) | Cite: | X-ray Structure-Guided Discovery of a Potent, Orally Bioavailable, Dual Human Indoleamine/Tryptophan 2,3-Dioxygenase (hIDO/hTDO) Inhibitor That Shows Activity in a Mouse Model of Parkinson's Disease. J.Med.Chem., 64, 2021
|
|
7E44
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7e44 by Molmil](/molmil-images/mine/7e44) | Crystal structure of NudC complexed with dpCoA | Descriptor: | DEPHOSPHO COENZYME A, NADH pyrophosphatase, ZINC ION | Authors: | Zhou, W, Guan, Z.Y, Yin, P, Zhang, D.L. | Deposit date: | 2021-02-10 | Release date: | 2021-07-28 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structural insights into dpCoA-RNA decapping by NudC. Rna Biol., 18, 2021
|
|
7EL1
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7el1 by Molmil](/molmil-images/mine/7el1) | Structure of a protein from bacteria | Descriptor: | 100AA, CRISPR-associated endonuclease Cas9, DNA (28-MER), ... | Authors: | Liu, H, Zhu, Y, Huang, Z. | Deposit date: | 2021-04-07 | Release date: | 2021-07-28 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.22 Å) | Cite: | Structural basis of Staphylococcus aureus Cas9 inhibition by AcrIIA14. Nucleic Acids Res., 49, 2021
|
|
7E0U
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7e0u by Molmil](/molmil-images/mine/7e0u) | Crystal Structure of Human Indoleamine 2,3-dioxygenagse 1 (hIDO1) Complexed with 6-Bromo-N-(((1S,2S)-2-chlorocyclohexyl)methyl)-1H-indazol-4-amine (39) | Descriptor: | 6-bromanyl-~{N}-[[(1~{S},2~{S})-2-chloranylcyclohexyl]methyl]-1~{H}-indazol-4-amine, Indoleamine 2,3-dioxygenase 1, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Li, G.-B, Ning, X.-L. | Deposit date: | 2021-01-28 | Release date: | 2021-07-21 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.278 Å) | Cite: | X-ray Structure-Guided Discovery of a Potent, Orally Bioavailable, Dual Human Indoleamine/Tryptophan 2,3-Dioxygenase (hIDO/hTDO) Inhibitor That Shows Activity in a Mouse Model of Parkinson's Disease. J.Med.Chem., 64, 2021
|
|
7E0Q
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7e0q by Molmil](/molmil-images/mine/7e0q) | Crystal Structure of Human Indoleamine 2,3-dioxygenagse 1 (hIDO1) Complexed with (1S,2R)-2-(((6-Bromo-1H-indazol-4-yl)amino)methyl)cyclohexan-1-ol (22) | Descriptor: | (1~{S},2~{R})-2-[[(6-bromanyl-1~{H}-indazol-4-yl)amino]methyl]cyclohexan-1-ol, Indoleamine 2,3-dioxygenase 1, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Li, G.-B, Ning, X.-L. | Deposit date: | 2021-01-28 | Release date: | 2021-07-21 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.462 Å) | Cite: | X-ray Structure-Guided Discovery of a Potent, Orally Bioavailable, Dual Human Indoleamine/Tryptophan 2,3-Dioxygenase (hIDO/hTDO) Inhibitor That Shows Activity in a Mouse Model of Parkinson's Disease. J.Med.Chem., 64, 2021
|
|
7E8Q
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7e8q by Molmil](/molmil-images/mine/7e8q) | Crystal structure of a Flavin-dependent Monooxygenase HadA F441V mutant complexed with reduced FAD and 4-nitrophenol | Descriptor: | Chlorophenol monooxygenase, DIHYDROFLAVINE-ADENINE DINUCLEOTIDE, P-NITROPHENOL | Authors: | Pimviriyakul, P, Jaruwat, A, Chitnumsub, P, Chaiyen, P. | Deposit date: | 2021-03-02 | Release date: | 2021-07-21 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structural insights into a flavin-dependent dehalogenase HadA explain catalysis and substrate inhibition via quadruple pi-stacking. J.Biol.Chem., 297, 2021
|
|
7EAT
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7eat by Molmil](/molmil-images/mine/7eat) | Crystal structure of human pyruvate dehydrogenase kinase 4 in complex with compound 1 | Descriptor: | 1,3-dihydro-2H-indol-2-one, SULFATE ION, [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, ... | Authors: | Orita, T, Doi, S, Iwanaga, T, Adachi, T. | Deposit date: | 2021-03-08 | Release date: | 2021-08-04 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Fragment-based lead discovery to identify novel inhibitors that target the ATP binding site of pyruvate dehydrogenase kinases. Bioorg.Med.Chem., 44, 2021
|
|
7E1K
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7e1k by Molmil](/molmil-images/mine/7e1k) | |
7E1J
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7e1j by Molmil](/molmil-images/mine/7e1j) | |
7EBG
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7ebg by Molmil](/molmil-images/mine/7ebg) | Crystal structure of human pyruvate dehydrogenase kinase 4 in complex with compound 7 | Descriptor: | 3,3-dimethyl-7-(methylamino)-1H-indol-2-one, ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | Authors: | Orita, T, Doi, S, Iwanaga, T, Adachi, T. | Deposit date: | 2021-03-09 | Release date: | 2021-08-04 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Fragment-based lead discovery to identify novel inhibitors that target the ATP binding site of pyruvate dehydrogenase kinases. Bioorg.Med.Chem., 44, 2021
|
|
7EBB
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7ebb by Molmil](/molmil-images/mine/7ebb) | Crystal structure of human pyruvate dehydrogenase kinase 4 in complex with compound 2 | Descriptor: | 1H-pyrrolo[2,3-b]pyridine-3-carbonitrile, ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | Authors: | Orita, T, Doi, S, Iwanaga, T, Adachi, T. | Deposit date: | 2021-03-09 | Release date: | 2021-08-04 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Fragment-based lead discovery to identify novel inhibitors that target the ATP binding site of pyruvate dehydrogenase kinases. Bioorg.Med.Chem., 44, 2021
|
|
7EA0
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7ea0 by Molmil](/molmil-images/mine/7ea0) | Crystal structure of human pyruvate dehydrogenase kinase 2 in complex with compound 1 | Descriptor: | 1,3-dihydro-2H-indol-2-one, ACETATE ION, CHLORIDE ION, ... | Authors: | Orita, T, Doi, S, Iwanaga, T, Adachi, T. | Deposit date: | 2021-03-05 | Release date: | 2021-08-04 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.34 Å) | Cite: | Fragment-based lead discovery to identify novel inhibitors that target the ATP binding site of pyruvate dehydrogenase kinases. Bioorg.Med.Chem., 44, 2021
|
|
7EBH
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7ebh by Molmil](/molmil-images/mine/7ebh) | Crystal structure of human pyruvate dehydrogenase kinase 2 in complex with compound 13 | Descriptor: | 5-bromanyl-2-methyl-6-propyl-7H-pyrrolo[2,3-d]pyrimidine, ACETATE ION, CHLORIDE ION, ... | Authors: | Orita, T, Doi, S, Iwanaga, T, Adachi, T. | Deposit date: | 2021-03-09 | Release date: | 2021-08-04 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | Fragment-based lead discovery to identify novel inhibitors that target the ATP binding site of pyruvate dehydrogenase kinases. Bioorg.Med.Chem., 44, 2021
|
|
7EAS
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7eas by Molmil](/molmil-images/mine/7eas) | Crystal structure of human pyruvate dehydrogenase kinase 2 in complex with compound 2 | Descriptor: | 1H-pyrrolo[2,3-b]pyridine-3-carbonitrile, ACETATE ION, CHLORIDE ION, ... | Authors: | Orita, T, Doi, S, Iwanaga, T, Adachi, T. | Deposit date: | 2021-03-08 | Release date: | 2021-08-04 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.97 Å) | Cite: | Fragment-based lead discovery to identify novel inhibitors that target the ATP binding site of pyruvate dehydrogenase kinases. Bioorg.Med.Chem., 44, 2021
|
|
7EME
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7eme by Molmil](/molmil-images/mine/7eme) | Putative Leptospira interrogans recombinant L-amino acid oxidase | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, NAD(P)/FAD-dependent oxidoreductase | Authors: | Vaigundan, D, Yuvaraj, I, Krishnaswamy, P.R, Sekar, K, Murthy, M.R.N, Sunita, P. | Deposit date: | 2021-04-13 | Release date: | 2021-08-18 | Last modified: | 2024-05-29 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | Structural characterization of a putative recombinant L-amino acid oxidase from Leptospira interrogans Curr.Sci., 123, 2022
|
|
7DVK
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7dvk by Molmil](/molmil-images/mine/7dvk) | PyrI4 in complex with intermolecular Diels-Alder product | Descriptor: | GLYCEROL, Spiro-conjugate synthase, methyl 4-[[(1S,6S)-6-(dimethylcarbamoyl)cyclohex-2-en-1-yl]carbamoyloxymethyl]benzoate | Authors: | Kashyap, R, Addlagatta, A. | Deposit date: | 2021-01-13 | Release date: | 2021-08-18 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Exo-selective intermolecular Diels-Alder reaction by PyrI4 and AbnU on non-natural substrates. Commun Chem, 2021
|
|
7DVI
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7dvi by Molmil](/molmil-images/mine/7dvi) | |