4EII
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4eii by Molmil](/molmil-images/mine/4eii) | |
4ERW
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4erw by Molmil](/molmil-images/mine/4erw) | CDK2 in complex with staurosporine | Descriptor: | 1,2-ETHANEDIOL, Cyclin-dependent kinase 2, STAUROSPORINE | Authors: | Alam, R, Martin, M.P, Zhu, J.-Y, Schonbrunn, E. | Deposit date: | 2012-04-20 | Release date: | 2012-08-22 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | A Novel Approach to the Discovery of Small-Molecule Ligands of CDK2. Chembiochem, 13, 2012
|
|
4EZ3
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4ez3 by Molmil](/molmil-images/mine/4ez3) | CDK2 in complex with NSC 134199 | Descriptor: | 1,2-ETHANEDIOL, 4-[(E)-(6-hydroxy-2-oxo-1,2-dihydropyridin-3-yl)diazenyl]benzenesulfonamide, Cyclin-dependent kinase 2 | Authors: | Alam, R, Martin, M, Zhu, J.-Y, Schonbrunn, E. | Deposit date: | 2012-05-02 | Release date: | 2012-08-22 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | A Novel Approach to the Discovery of Small-Molecule Ligands of CDK2. Chembiochem, 13, 2012
|
|
4EZ7
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4ez7 by Molmil](/molmil-images/mine/4ez7) | CDK2 in complex with staurosporine and 2 molecules of 8-anilino-1-naphthalene sulfonic acid | Descriptor: | 1,2-ETHANEDIOL, 8-ANILINO-1-NAPHTHALENE SULFONATE, Cyclin-dependent kinase 2, ... | Authors: | Alam, R, Martin, M.P, Zhu, J.-Y, Schonbrunn, E. | Deposit date: | 2012-05-02 | Release date: | 2012-08-22 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.49 Å) | Cite: | A Novel Approach to the Discovery of Small-Molecule Ligands of CDK2. Chembiochem, 13, 2012
|
|
4E7C
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4e7c by Molmil](/molmil-images/mine/4e7c) | |
4E7E
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4e7e by Molmil](/molmil-images/mine/4e7e) | |
8AAK
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8aak by Molmil](/molmil-images/mine/8aak) | Crystal structure of the PDZ tandem of syntenin in complex with compound 29 | Descriptor: | (2~{S})-2-[[(2~{S})-2-(3-oxidanylidene-1~{H}-isoindol-2-yl)-3-phenyl-propanoyl]amino]propanoic acid, GLYCEROL, Syntenin-1 | Authors: | Feracci, M, Barral, K. | Deposit date: | 2022-07-01 | Release date: | 2023-04-26 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.554 Å) | Cite: | Discovery of a PDZ Domain Inhibitor Targeting the Syndecan/Syntenin Protein-Protein Interaction: A Semi-Automated "Hit Identification-to-Optimization" Approach. J.Med.Chem., 66, 2023
|
|
8AAP
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8aap by Molmil](/molmil-images/mine/8aap) | Crystal structure of the PDZ tandem of syntenin in complex with compound SYNTi | Descriptor: | (2S)-2-[[(2S)-2-(6-bromanyl-3-oxidanylidene-1H-isoindol-2-yl)-3-[4-(5-ethanoyl-2-fluoranyl-phenyl)phenyl]propanoyl]amino]propanoic acid, Syntenin-1 | Authors: | Feracci, M, Barral, K. | Deposit date: | 2022-07-01 | Release date: | 2023-04-26 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.174 Å) | Cite: | Discovery of a PDZ Domain Inhibitor Targeting the Syndecan/Syntenin Protein-Protein Interaction: A Semi-Automated "Hit Identification-to-Optimization" Approach. J.Med.Chem., 66, 2023
|
|
8AAO
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8aao by Molmil](/molmil-images/mine/8aao) | Crystal structure of the PDZ tandem of syntenin in complex with compound 95 | Descriptor: | (2~{S})-2-[[(2~{S})-3-[4-(5-ethanoyl-2-fluoranyl-phenyl)phenyl]-2-(3-oxidanylidene-1~{H}-isoindol-2-yl)propanoyl]amino]propanoic acid, Syntenin-1 | Authors: | Feracci, M, Barral, K. | Deposit date: | 2022-07-01 | Release date: | 2023-04-26 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.469 Å) | Cite: | Discovery of a PDZ Domain Inhibitor Targeting the Syndecan/Syntenin Protein-Protein Interaction: A Semi-Automated "Hit Identification-to-Optimization" Approach. J.Med.Chem., 66, 2023
|
|
8AAI
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8aai by Molmil](/molmil-images/mine/8aai) | Crystal structure of the PDZ tandem of syntenin in complex with fragment E5 | Descriptor: | (2~{S})-2-[[(2~{S})-3-methyl-2-(3-oxidanylidene-1~{H}-isoindol-2-yl)butanoyl]amino]propanoic acid, Syntenin-1 | Authors: | Feracci, M, Barral, K. | Deposit date: | 2022-07-01 | Release date: | 2023-04-26 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.76 Å) | Cite: | Discovery of a PDZ Domain Inhibitor Targeting the Syndecan/Syntenin Protein-Protein Interaction: A Semi-Automated "Hit Identification-to-Optimization" Approach. J.Med.Chem., 66, 2023
|
|
3SWG
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3swg by Molmil](/molmil-images/mine/3swg) | AQUIFEX AEOLICUS MurA in complex with UDP-N-acetylmuramic acid and covalent adduct of PEP with Cys124 | Descriptor: | (2R)-2-{[(2R,3R,4R,5S,6R)-3-(acetylamino)-2-{[(S)-{[(R)-{[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-5-hydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]oxy}propanoic acid, 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, ... | Authors: | Zhu, J.-Y, Schonbrunn, E. | Deposit date: | 2011-07-13 | Release date: | 2012-03-14 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.81 Å) | Cite: | Functional Consequence of Covalent Reaction of Phosphoenolpyruvate with UDP-N-acetylglucosamine 1-Carboxyvinyltransferase (MurA). J.Biol.Chem., 287, 2012
|
|
3SWD
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3swd by Molmil](/molmil-images/mine/3swd) | E. coli MurA in complex with UDP-N-acetylmuramic acid and covalent adduct of PEP with Cys115 | Descriptor: | (2R)-2-{[(2R,3R,4R,5S,6R)-3-(acetylamino)-2-{[(S)-{[(R)-{[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-5-hydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]oxy}propanoic acid, UDP-N-acetylglucosamine 1-carboxyvinyltransferase | Authors: | Zhu, J.-Y, Schonbrunn, E. | Deposit date: | 2011-07-13 | Release date: | 2012-03-14 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Functional Consequence of Covalent Reaction of Phosphoenolpyruvate with UDP-N-acetylglucosamine 1-Carboxyvinyltransferase (MurA). J.Biol.Chem., 287, 2012
|
|
3SWE
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3swe by Molmil](/molmil-images/mine/3swe) | Haemophilus influenzae MurA in complex with UDP-N-acetylmuramic acid and covalent adduct of PEP with Cys117 | Descriptor: | (2R)-2-{[(2R,3R,4R,5S,6R)-3-(acetylamino)-2-{[(S)-{[(R)-{[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-5-hydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]oxy}propanoic acid, GLYCEROL, SULFATE ION, ... | Authors: | Zhu, J.-Y, Schonbrunn, E. | Deposit date: | 2011-07-13 | Release date: | 2012-03-14 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Functional Consequence of Covalent Reaction of Phosphoenolpyruvate with UDP-N-acetylglucosamine 1-Carboxyvinyltransferase (MurA). J.Biol.Chem., 287, 2012
|
|
3TI1
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3ti1 by Molmil](/molmil-images/mine/3ti1) | CDK2 in complex with SUNITINIB | Descriptor: | 1,2-ETHANEDIOL, Cyclin-dependent kinase 2, N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbo xamide | Authors: | Alam, R, Schonbrunn, E. | Deposit date: | 2011-08-19 | Release date: | 2012-08-22 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.99 Å) | Cite: | A Novel Approach to the Discovery of Small-Molecule Ligands of CDK2. Chembiochem, 13, 2012
|
|
3SPB
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3spb by Molmil](/molmil-images/mine/3spb) | Unliganded E. Cloacae MurA | Descriptor: | UDP-N-acetylglucosamine 1-carboxyvinyltransferase | Authors: | Zhu, J.-Y, Yang, Y, Schonbrunn, E. | Deposit date: | 2011-07-01 | Release date: | 2012-03-07 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Functional Consequence of Covalent Reaction of Phosphoenolpyruvate with UDP-N-acetylglucosamine 1-Carboxyvinyltransferase (MurA). J.Biol.Chem., 287, 2012
|
|
3SWA
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3swa by Molmil](/molmil-images/mine/3swa) | E. Cloacae MurA R120A complex with UNAG and covalent adduct of PEP with CYS115 | Descriptor: | 1,2-ETHANEDIOL, UDP-N-acetylglucosamine 1-carboxyvinyltransferase, URIDINE-DIPHOSPHATE-N-ACETYLGLUCOSAMINE | Authors: | Han, H, Zhu, J.-Y, Schonbrunn, E. | Deposit date: | 2011-07-13 | Release date: | 2012-03-07 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Functional Consequence of Covalent Reaction of Phosphoenolpyruvate with UDP-N-acetylglucosamine 1-Carboxyvinyltransferase (MurA). J.Biol.Chem., 287, 2012
|
|
3TIY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3tiy by Molmil](/molmil-images/mine/3tiy) | CDK2 in complex with NSC 35676 | Descriptor: | 1,2-ETHANEDIOL, 2,3,4,6-tetrahydroxy-5H-benzo[7]annulen-5-one, Cyclin-dependent kinase 2 | Authors: | Alam, R, Schonbrunn, E. | Deposit date: | 2011-08-22 | Release date: | 2012-08-22 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.84 Å) | Cite: | A Novel Approach to the Discovery of Small-Molecule Ligands of CDK2. Chembiochem, 13, 2012
|
|
3SWI
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3swi by Molmil](/molmil-images/mine/3swi) | E. Cloacae MurA in complex with Enolpyruvyl-UDP-N-acetylgalactosamine and covalent adduct of PEP with CYS115 | Descriptor: | 2-(2-METHOXYETHOXY)ETHANOL, 2-{[(2R,3R,4R,5R,6R)-3-(acetylamino)-2-{[(S)-{[(R)-{[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-5-hydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]oxy}prop-2-enoic acid, MAGNESIUM ION, ... | Authors: | Zhu, J.-Y, Yang, Y, Schonbrunn, E. | Deposit date: | 2011-07-13 | Release date: | 2012-03-07 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Functional Consequence of Covalent Reaction of Phosphoenolpyruvate with UDP-N-acetylglucosamine 1-Carboxyvinyltransferase (MurA). J.Biol.Chem., 287, 2012
|
|
3SWQ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3swq by Molmil](/molmil-images/mine/3swq) | E. Cloacae MurA in complex with Enolpyruvyl-UNAG | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, DI(HYDROXYETHYL)ETHER, ... | Authors: | Zhu, J.-Y, Yang, Y, Schonbrunn, E. | Deposit date: | 2011-07-14 | Release date: | 2012-03-07 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | Functional Consequence of Covalent Reaction of Phosphoenolpyruvate with UDP-N-acetylglucosamine 1-Carboxyvinyltransferase (MurA). J.Biol.Chem., 287, 2012
|
|
3SU9
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3su9 by Molmil](/molmil-images/mine/3su9) | E. Cloacae MURA in complex with UDP-N-acetylmuramic acid and covalent adduct of PEP with Cys115 | Descriptor: | (2R)-2-{[(2R,3R,4R,5S,6R)-3-(acetylamino)-2-{[(S)-{[(R)-{[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-5-hydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]oxy}propanoic acid, 1,2-ETHANEDIOL, ACETATE ION, ... | Authors: | Zhu, J.-Y, Yang, Y, Schonbrunn, E. | Deposit date: | 2011-07-11 | Release date: | 2012-03-07 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Functional Consequence of Covalent Reaction of Phosphoenolpyruvate with UDP-N-acetylglucosamine 1-Carboxyvinyltransferase (MurA). J.Biol.Chem., 287, 2012
|
|
3TIZ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3tiz by Molmil](/molmil-images/mine/3tiz) | CDK2 in complex with NSC 111848 | Descriptor: | 1,2-ETHANEDIOL, 1-{(E)-[(4-hydroxyphenyl)imino]methyl}naphthalen-2-ol, Cyclin-dependent kinase 2 | Authors: | Alam, R, Schonbrunn, E. | Deposit date: | 2011-08-22 | Release date: | 2012-08-22 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.02 Å) | Cite: | A Novel Approach to the Discovery of Small-Molecule Ligands of CDK2. Chembiochem, 13, 2012
|
|
3V4T
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3v4t by Molmil](/molmil-images/mine/3v4t) | E. cloacae C115D MURA liganded with UNAG | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, UDP-N-acetylglucosamine 1-carboxyvinyltransferase, ... | Authors: | Zhu, J.-Y, Yang, Y, Schonbrunn, E. | Deposit date: | 2011-12-15 | Release date: | 2012-03-07 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Functional Consequence of Covalent Reaction of Phosphoenolpyruvate with UDP-N-acetylglucosamine 1-Carboxyvinyltransferase (MurA). J.Biol.Chem., 287, 2012
|
|
3V5V
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3v5v by Molmil](/molmil-images/mine/3v5v) | UNLIGANDED E.CLOACAE C115D MURA | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, DI(HYDROXYETHYL)ETHER, ... | Authors: | Zhu, J.-Y, Yang, Y, Schonbrunn, E. | Deposit date: | 2011-12-16 | Release date: | 2012-03-07 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Functional Consequence of Covalent Reaction of Phosphoenolpyruvate with UDP-N-acetylglucosamine 1-Carboxyvinyltransferase (MurA). J.Biol.Chem., 287, 2012
|
|
3UPK
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3upk by Molmil](/molmil-images/mine/3upk) | E. cloacae MURA in complex with UNAG | Descriptor: | 1,2-ETHANEDIOL, TRIETHYLENE GLYCOL, UDP-N-acetylglucosamine 1-carboxyvinyltransferase, ... | Authors: | Zhu, J.-Y, Yang, Y, Schonbrunn, E. | Deposit date: | 2011-11-18 | Release date: | 2012-03-07 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Functional Consequence of Covalent Reaction of Phosphoenolpyruvate with UDP-N-acetylglucosamine 1-Carboxyvinyltransferase (MurA). J.Biol.Chem., 287, 2012
|
|