6BRY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6bry by Molmil](/molmil-images/mine/6bry) | Tubulin-RB3_SLD-TTL in complex with heterocyclic pyrimidine compound 6a | Descriptor: | 1-(2-chlorofuro[3,2-d]pyrimidin-4-yl)-6-methoxy-1,2,3,4-tetrahydroquinoline, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, ... | Authors: | Kumar, G, Wang, Y, Li, W, White, S.W. | Deposit date: | 2017-12-01 | Release date: | 2018-06-27 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Heterocyclic-Fused Pyrimidines as Novel Tubulin Polymerization Inhibitors Targeting the Colchicine Binding Site: Structural Basis and Antitumor Efficacy. J. Med. Chem., 61, 2018
|
|
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
|
|
7E0T
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7e0t by Molmil](/molmil-images/mine/7e0t) | Crystal Structure of Human Indoleamine 2,3-dioxygenagse 1 (hIDO1) Complexed with (1R,2S)-2-(((5-bromo-1H-indazol-4-yl)amino)methyl)Cyclohexan-1-ol (36) | Descriptor: | (1~{R},2~{S})-2-[[(5-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 (2.137 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
|
|
7E0O
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7e0o by Molmil](/molmil-images/mine/7e0o) | Crystal Structure of Human Indoleamine 2,3-dioxygenagse 1 (hIDO1) Complexed with 6-Bromo-1H-indazol-4-amine (1) | Descriptor: | 6-bromanyl-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 (3.337 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
|
|
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
|
|
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
|
|
7CJL
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7cjl by Molmil](/molmil-images/mine/7cjl) | Metallo-Beta-Lactamase VIM-2 in complex with (S)-N-(3-(2H-tetrazol-5-yl)phenyl)-3-mercapto-2-methylpropanamide | Descriptor: | (S)-N-(3-(2H-tetrazol-5-yl)phenyl)-3-mercapto-2-methylpropanamide, Beta-lactamase class B VIM-2, FORMIC ACID, ... | Authors: | Yan, Y.-H, Chen, J, Zhan, Z, Yu, Z.-J, Li, G, Li, G.-B, Guo, L, Wu, Y. | Deposit date: | 2020-07-11 | Release date: | 2021-07-14 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.789 Å) | Cite: | Discovery of mercaptopropanamide-substituted aryl tetrazoles as new broad-spectrum metallo-beta-lactamase inhibitors. Rsc Adv, 10, 2020
|
|
7DML
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7dml by Molmil](/molmil-images/mine/7dml) | |
6J3O
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6j3o by Molmil](/molmil-images/mine/6j3o) | Crystal structure of the human PCAF bromodomain in complex with compound 12 | Descriptor: | 3-methyl-2-[[(3~{R})-1-methylpiperidin-3-yl]amino]-5~{H}-pyrrolo[3,2-d]pyrimidin-4-one, Histone acetyltransferase KAT2B | Authors: | Huang, L.Y, Li, H, Li, L.L, Niu, L, Seupel, R, Wu, C.Y, Li, G.B, Yu, Y.M, Brennan, P.E, Yang, S.Y. | Deposit date: | 2019-01-05 | Release date: | 2019-05-01 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.11 Å) | Cite: | Discovery of Pyrrolo[3,2- d]pyrimidin-4-one Derivatives as a New Class of Potent and Cell-Active Inhibitors of P300/CBP-Associated Factor Bromodomain. J.Med.Chem., 62, 2019
|
|
7E9A
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7e9a by Molmil](/molmil-images/mine/7e9a) | Crystal structure of KPC-2 in complex with (S)-2-(1-hydroxy-1,3-dihydrobenzo[c][1,2]oxaborol-3-yl)acrylic acid (4a-(S)) | Descriptor: | 2-[(3S)-1-oxidanyl-3H-2,1-benzoxaborol-3-yl]prop-2-enoic acid, ACETIC ACID, Beta-lactamase, ... | Authors: | Li, G.-B, Yan, Y.-H. | Deposit date: | 2021-03-03 | Release date: | 2021-08-04 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Design and enantioselective synthesis of 3-( alpha-acrylic acid) benzoxaboroles to combat carbapenemase resistance. Chem.Commun.(Camb.), 57, 2021
|
|
7CHV
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7chv by Molmil](/molmil-images/mine/7chv) | Metallo-Beta-Lactamase VIM-2 in complex with 1-benzyl-1H-imidazole-2-carboxylic acid | Descriptor: | 1-(phenylmethyl)imidazole-2-carboxylic acid, Beta-lactamase class B VIM-2, FORMIC ACID, ... | Authors: | Yan, Y.-H, Li, G.-B. | Deposit date: | 2020-07-06 | Release date: | 2021-07-14 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.174 Å) | Cite: | AncPhore: A versatile tool for anchor pharmacophore steered drug discovery with applications in discovery of new inhibitors targeting metallo-beta-lactamases and indoleamine/tryptophan 2,3-dioxygenases. Acta Pharm Sin B, 11, 2021
|
|
6LJM
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6ljm by Molmil](/molmil-images/mine/6ljm) | |
2LQI
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2lqi by Molmil](/molmil-images/mine/2lqi) | NMR structure of FOXO3a transactivation domains (CR2C-CR3) in complex with CBP KIX domain (2l3b conformation) | Descriptor: | CREB-binding protein, Forkhead box O3 | Authors: | Wang, F, Marshall, C.B, Yamamoto, K, Li, G.B, Gasmi-Seabrook, G.M.C, Okada, H, Mak, T.W, Ikura, M. | Deposit date: | 2012-03-06 | Release date: | 2012-05-16 | Last modified: | 2024-05-15 | Method: | SOLUTION NMR | Cite: | Structures of KIX domain of CBP in complex with two FOXO3a transactivation domains reveal promiscuity and plasticity in coactivator recruitment. Proc.Natl.Acad.Sci.USA, 109, 2012
|
|
2LQH
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2lqh by Molmil](/molmil-images/mine/2lqh) | NMR structure of FOXO3a transactivation domains (CR2C-CR3) in complex with CBP KIX domain (2b3l conformation) | Descriptor: | CREB-binding protein, Forkhead box O3 | Authors: | Wang, F, Marshall, C.B, Yamamoto, K, Li, G.B, Gasmi-Seabrook, G.M.C, Okada, H, Mak, T.W, Ikura, M. | Deposit date: | 2012-03-06 | Release date: | 2012-05-16 | Last modified: | 2024-05-15 | Method: | SOLUTION NMR | Cite: | Structures of KIX domain of CBP in complex with two FOXO3a transactivation domains reveal promiscuity and plasticity in coactivator recruitment. Proc.Natl.Acad.Sci.USA, 109, 2012
|
|