8JLK
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8jlk by Molmil](/molmil-images/mine/8jlk) | Ulotaront(SEP-363856)-bound mTAAR1-Gs protein complex | Descriptor: | 1-[(7~{S})-5,7-dihydro-4~{H}-thieno[2,3-c]pyran-7-yl]-~{N}-methyl-methanamine, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, ... | Authors: | Xu, Z, Guo, L.L, Zhao, C, Shen, S.Y, Sun, J.P, Shao, Z.H. | Deposit date: | 2023-06-02 | Release date: | 2023-11-15 | Last modified: | 2024-01-03 | Method: | ELECTRON MICROSCOPY (3.22 Å) | Cite: | Ligand recognition and G-protein coupling of trace amine receptor TAAR1. Nature, 624, 2023
|
|
8JLQ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8jlq by Molmil](/molmil-images/mine/8jlq) | Fenoldopam-bound hTAAR1-Gs protein complex | Descriptor: | (1R)-6-chloranyl-1-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, ... | Authors: | Xu, Z, Guo, L.L, Zhao, C, Shen, S.Y, Sun, J.P, Shao, Z.H. | Deposit date: | 2023-06-02 | Release date: | 2023-11-15 | Last modified: | 2024-01-03 | Method: | ELECTRON MICROSCOPY (2.84 Å) | Cite: | Ligand recognition and G-protein coupling of trace amine receptor TAAR1. Nature, 624, 2023
|
|
8JLN
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8jln by Molmil](/molmil-images/mine/8jln) | T1AM-bound hTAAR1-Gs protein complex | Descriptor: | 4-[4-(2-azanylethyl)-2-iodanyl-phenoxy]phenol, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, ... | Authors: | Xu, Z, Guo, L.L, Zhao, C, Shen, S.Y, Sun, J.P, Shao, Z.H. | Deposit date: | 2023-06-02 | Release date: | 2023-11-15 | Last modified: | 2024-01-03 | Method: | ELECTRON MICROSCOPY (3.24 Å) | Cite: | Ligand recognition and G-protein coupling of trace amine receptor TAAR1. Nature, 624, 2023
|
|
8JLJ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8jlj by Molmil](/molmil-images/mine/8jlj) | T1AM-bound mTAAR1-Gs protein complex | Descriptor: | 4-[4-(2-azanylethyl)-2-iodanyl-phenoxy]phenol, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, ... | Authors: | Xu, Z, Guo, L.L, Zhao, C, Shen, S.Y, Sun, J.P, Shao, Z.H. | Deposit date: | 2023-06-02 | Release date: | 2023-11-15 | Last modified: | 2024-01-03 | Method: | ELECTRON MICROSCOPY (3.1 Å) | Cite: | Ligand recognition and G-protein coupling of trace amine receptor TAAR1. Nature, 624, 2023
|
|
8JLO
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8jlo by Molmil](/molmil-images/mine/8jlo) | Ulotaront(SEP-363856)-bound hTAAR1-Gs protein complex | Descriptor: | 1-[(7~{S})-5,7-dihydro-4~{H}-thieno[2,3-c]pyran-7-yl]-~{N}-methyl-methanamine, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, ... | Authors: | Xu, Z, Guo, L.L, Zhao, C, Shen, S.Y, Sun, J.P, Shao, Z.H. | Deposit date: | 2023-06-02 | Release date: | 2023-11-15 | Last modified: | 2024-01-03 | Method: | ELECTRON MICROSCOPY (3.52 Å) | Cite: | Ligand recognition and G-protein coupling of trace amine receptor TAAR1. Nature, 624, 2023
|
|
8JLR
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8jlr by Molmil](/molmil-images/mine/8jlr) | A77636-bound hTAAR1-Gs protein complex | Descriptor: | (1~{S},3~{R})-3-(1-adamantyl)-1-(aminomethyl)-3,4-dihydro-1~{H}-isochromene-5,6-diol, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, ... | Authors: | Xu, Z, Guo, L.L, Zhao, C, Shen, S.Y, Sun, J.P, Shao, Z.H. | Deposit date: | 2023-06-02 | Release date: | 2023-11-15 | Last modified: | 2024-01-03 | Method: | ELECTRON MICROSCOPY (3 Å) | Cite: | Ligand recognition and G-protein coupling of trace amine receptor TAAR1. Nature, 624, 2023
|
|
8JSP
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8jsp by Molmil](/molmil-images/mine/8jsp) | Ulotaront(SEP-363856)-bound Serotonin 1A (5-HT1A) receptor-Gi complex | Descriptor: | 1-[(7~{S})-5,7-dihydro-4~{H}-thieno[2,3-c]pyran-7-yl]-~{N}-methyl-methanamine, 5-hydroxytryptamine receptor 1A, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ... | Authors: | Xu, Z, Guo, L.L, Zhao, C, Shen, S.Y, Sun, J.P, Shao, Z.H. | Deposit date: | 2023-06-20 | Release date: | 2023-11-15 | Last modified: | 2024-01-03 | Method: | ELECTRON MICROSCOPY (3.65 Å) | Cite: | Ligand recognition and G-protein coupling of trace amine receptor TAAR1. Nature, 624, 2023
|
|
8JSO
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8jso by Molmil](/molmil-images/mine/8jso) | AMPH-bound hTAAR1-Gs protein complex | Descriptor: | (2S)-1-phenylpropan-2-amine, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, ... | Authors: | Xu, Z, Guo, L.L, Zhao, C, Shen, S.Y, Sun, J.P, Shao, Z.H. | Deposit date: | 2023-06-20 | Release date: | 2023-11-15 | Last modified: | 2024-01-03 | Method: | ELECTRON MICROSCOPY (3.4 Å) | Cite: | Ligand recognition and G-protein coupling of trace amine receptor TAAR1. Nature, 624, 2023
|
|
4GEV
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4gev by Molmil](/molmil-images/mine/4gev) | E. coli thymidylate synthase Y209W variant in complex with substrate and a cofactor analog | Descriptor: | 10-PROPARGYL-5,8-DIDEAZAFOLIC ACID, 2'-deoxy-5'-uridylic acid, Thymidylate synthase | Authors: | Newby, Z, Lee, T.T, Finer-Moore, J, Stroud, R.M. | Deposit date: | 2012-08-02 | Release date: | 2012-08-29 | Last modified: | 2017-11-15 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | A remote mutation affects the hydride transfer by disrupting concerted protein motions in thymidylate synthase. J.Am.Chem.Soc., 134, 2012
|
|
6E7G
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6e7g by Molmil](/molmil-images/mine/6e7g) | |
6E7H
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6e7h by Molmil](/molmil-images/mine/6e7h) | |
6EXE
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6exe by Molmil](/molmil-images/mine/6exe) | |
3S2A
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3s2a by Molmil](/molmil-images/mine/3s2a) | Crystal structure of PI3K-gamma in complex with a quinoline inhibitor | Descriptor: | N-{2-chloro-5-[4-(morpholin-4-yl)quinolin-6-yl]pyridin-3-yl}-4-fluorobenzenesulfonamide, Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION | Authors: | Whittington, D.A, Tang, J, Yakowec, P. | Deposit date: | 2011-05-16 | Release date: | 2011-06-08 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Phospshoinositide 3-Kinase (PI3K)/Mammalian Target of Rapamycin (mTOR) Dual Inhibitors: Discovery and Structure-Activity Relationships of a Series of Quinoline and Quinoxaline Derivatives. J.Med.Chem., 54, 2011
|
|
6EXC
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6exc by Molmil](/molmil-images/mine/6exc) | |
6EXA
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6exa by Molmil](/molmil-images/mine/6exa) | |
6EXD
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6exd by Molmil](/molmil-images/mine/6exd) | |
7K6O
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7k6o by Molmil](/molmil-images/mine/7k6o) | Crystal structure of PI3Kalpha inhibitor 10-5429 | Descriptor: | (3S)-3-[4-(2-aminopyrimidin-5-yl)-2-(morpholin-4-yl)-5,6-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl]-N-methylpyrrolidine-1-sulfonamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | Authors: | Chen, P, Brooun, A, Deng, Y.L, Grodsky, N, Kaiser, S.E. | Deposit date: | 2020-09-21 | Release date: | 2021-01-06 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.738 Å) | Cite: | Structure-Based Drug Design and Synthesis of PI3K alpha-Selective Inhibitor (PF-06843195). J.Med.Chem., 64, 2021
|
|
5VGO
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5vgo by Molmil](/molmil-images/mine/5vgo) | Bruton's tyrosine kinase (BTK) with compound G-744 | Descriptor: | 2-(2-METHOXYETHOXY)ETHANOL, 2-[2-(hydroxymethyl)-3-{1-methyl-6-oxo-5-[(pyrimidin-4-yl)amino]-1,6-dihydropyridin-3-yl}phenyl]-6,6-dimethyl-3,4,6,7-tetrahydro-2H-cyclopenta[4,5]thieno[2,3-c]pyridin-1(5H)-one, GLYCEROL, ... | Authors: | Yu, C, Eigenbrot, C. | Deposit date: | 2017-04-11 | Release date: | 2017-07-05 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.621 Å) | Cite: | Discovery of Potent and Selective Tricyclic Inhibitors of Bruton's Tyrosine Kinase with Improved Druglike Properties. ACS Med Chem Lett, 8, 2017
|
|
7K71
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7k71 by Molmil](/molmil-images/mine/7k71) | Crystal structure of PI3Kalpha inhibitor 4-0686 | Descriptor: | 2-(morpholin-4-yl)[4,5'-bipyrimidin]-2'-amine, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | Authors: | Chen, P, Brooun, A, Deng, Y.L, Grodsky, N, Kaiser, S.E. | Deposit date: | 2020-09-21 | Release date: | 2021-01-06 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Structure-Based Drug Design and Synthesis of PI3K alpha-Selective Inhibitor (PF-06843195). J.Med.Chem., 64, 2021
|
|
4CV2
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4cv2 by Molmil](/molmil-images/mine/4cv2) | Crystal structure of E. coli FabI in complex with NADH and CG400549 | Descriptor: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, 1-(3-amino-2-methylbenzyl)-4-[2-(thiophen-2-yl)ethoxy]pyridin-2(1H)-one, ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH] | Authors: | Tareilus, M, Schiebel, J, Chang, A, Shah, S, Tonge, P.J, Kisker, C. | Deposit date: | 2014-03-22 | Release date: | 2014-04-16 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Rational Design of Broad Spectrum Antibacterial Activity Based on a Clinically Relevant Enoyl-Acyl Carrier Protein (Acp) Reductase Inhibitor. J.Biol.Chem., 289, 2014
|
|
7K6N
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7k6n by Molmil](/molmil-images/mine/7k6n) | Crystal structure of PI3Kalpha selective Inhibitor 11-1575 | Descriptor: | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform, tert-butyl (3S)-3-[4-(2-aminopyrimidin-5-yl)-2-(morpholin-4-yl)-5,6-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidine-1-carboxylate | Authors: | Chen, P, Brooun, A, Deng, Y.L, Grodsky, N, Kaiser, S.E. | Deposit date: | 2020-09-21 | Release date: | 2021-01-06 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.77 Å) | Cite: | Structure-Based Drug Design and Synthesis of PI3K alpha-Selective Inhibitor (PF-06843195). J.Med.Chem., 64, 2021
|
|
6EXB
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6exb by Molmil](/molmil-images/mine/6exb) | |
7K6M
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7k6m by Molmil](/molmil-images/mine/7k6m) | Crystal structure of PI3Kalpha selective Inhibitor PF-06843195 | Descriptor: | 2,2-difluoroethyl (3S)-3-{[2'-amino-5-fluoro-2-(morpholin-4-yl)[4,5'-bipyrimidin]-6-yl]amino}-3-(hydroxymethyl)pyrrolidine-1-carboxylate, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | Authors: | Chen, P, Brooun, A, Deng, Y.L, Grodsky, N, Kaiser, S.E. | Deposit date: | 2020-09-21 | Release date: | 2021-01-06 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.413 Å) | Cite: | Structure-Based Drug Design and Synthesis of PI3K alpha-Selective Inhibitor (PF-06843195). J.Med.Chem., 64, 2021
|
|
4CV1
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4cv1 by Molmil](/molmil-images/mine/4cv1) | Crystal structure of S. aureus FabI in complex with NADPH and CG400549 | Descriptor: | 1,2-ETHANEDIOL, 1-(3-amino-2-methylbenzyl)-4-[2-(thiophen-2-yl)ethoxy]pyridin-2(1H)-one, CHLORIDE ION, ... | Authors: | Schiebel, J, Chang, A, Shah, S, Tonge, P.J, Kisker, C. | Deposit date: | 2014-03-22 | Release date: | 2014-04-16 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Rational Design of Broad Spectrum Antibacterial Activity Based on a Clinically Relevant Enoyl-Acyl Carrier Protein (Acp) Reductase Inhibitor. J.Biol.Chem., 289, 2014
|
|
4CV0
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4cv0 by Molmil](/molmil-images/mine/4cv0) | Crystal structure of S. aureus FabI in complex with NADPH and CG400549 (small unit cell) | Descriptor: | 1,2-ETHANEDIOL, 1-(3-amino-2-methylbenzyl)-4-[2-(thiophen-2-yl)ethoxy]pyridin-2(1H)-one, ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH], ... | Authors: | Schiebel, J, Chang, A, Shah, S, Tonge, P.J, Kisker, C. | Deposit date: | 2014-03-22 | Release date: | 2014-04-16 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Rational Design of Broad Spectrum Antibacterial Activity Based on a Clinically Relevant Enoyl-Acyl Carrier Protein (Acp) Reductase Inhibitor. J.Biol.Chem., 289, 2014
|
|