6DMG
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6dmg by Molmil](/molmil-images/mine/6dmg) | A multiconformer ligand model of EK6 bound to ERK2 | Descriptor: | 1,2-ETHANEDIOL, Mitogen-activated protein kinase 1, SULFATE ION, ... | Authors: | Hudson, B.M, van Zundert, G.C.P, Keedy, D.A, Fonseca, R, Heliou, A, Suresh, P, Borrelli, K, Day, T, Fraser, J.S, van den Bedem, H. | Deposit date: | 2018-06-05 | Release date: | 2018-12-19 | Last modified: | 2019-04-24 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | qFit-ligand Reveals Widespread Conformational Heterogeneity of Drug-Like Molecules in X-Ray Electron Density Maps. J. Med. Chem., 61, 2018
|
|
4XV7
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4xv7 by Molmil](/molmil-images/mine/4xv7) | CcP gateless cavity | Descriptor: | Cytochrome c peroxidase, mitochondrial, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Fischer, M, Fraser, J.S. | Deposit date: | 2015-01-26 | Release date: | 2015-02-18 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.62 Å) | Cite: | One Crystal, Two Temperatures: Cryocooling Penalties Alter Ligand Binding to Transient Protein Sites. Chembiochem, 16, 2015
|
|
4XV8
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4xv8 by Molmil](/molmil-images/mine/4xv8) | CcP gateless cavity | Descriptor: | BENZAMIDINE, Cytochrome c peroxidase, mitochondrial, ... | Authors: | Fischer, M, Fraser, J.S. | Deposit date: | 2015-01-26 | Release date: | 2015-02-18 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.57 Å) | Cite: | One Crystal, Two Temperatures: Cryocooling Penalties Alter Ligand Binding to Transient Protein Sites. Chembiochem, 16, 2015
|
|
4XV6
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4xv6 by Molmil](/molmil-images/mine/4xv6) | CcP gateless cavity | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Cytochrome c peroxidase, mitochondrial, ... | Authors: | Fischer, M, Fraser, J.S. | Deposit date: | 2015-01-26 | Release date: | 2015-02-18 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | One Crystal, Two Temperatures: Cryocooling Penalties Alter Ligand Binding to Transient Protein Sites. Chembiochem, 16, 2015
|
|
4XV4
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4xv4 by Molmil](/molmil-images/mine/4xv4) | CcP gateless cavity | Descriptor: | 2-AMINO-5-METHYLTHIAZOLE, Cytochrome c peroxidase, mitochondrial, ... | Authors: | Fischer, M, Fraser, J.S. | Deposit date: | 2015-01-26 | Release date: | 2015-02-18 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.69 Å) | Cite: | One Crystal, Two Temperatures: Cryocooling Penalties Alter Ligand Binding to Transient Protein Sites. Chembiochem, 16, 2015
|
|
8ERS
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8ers by Molmil](/molmil-images/mine/8ers) | |
6DMK
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6dmk by Molmil](/molmil-images/mine/6dmk) | A multiconformer ligand model of an isoxazolyl-benzimidazole ligand bound to the bromodomain of human CREBBP | Descriptor: | 1,2-ETHANEDIOL, 5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[2-(morpholin-4-yl)ethyl]-2-(2-phenylethyl)-1H-benzimidazole, CREB-binding protein, ... | Authors: | Hudson, B.M, van Zundert, G, Keedy, D.A, Fonseca, R, Heliou, A, Suresh, P, Borrelli, K, Day, T, Fraser, J.S, van den Bedem, H. | Deposit date: | 2018-06-05 | Release date: | 2018-12-19 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.66 Å) | Cite: | qFit-ligand Reveals Widespread Conformational Heterogeneity of Drug-Like Molecules in X-Ray Electron Density Maps. J. Med. Chem., 61, 2018
|
|
4PTH
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4pth by Molmil](/molmil-images/mine/4pth) | Ensemble model for Escherichia coli dihydrofolate reductase at 100K | Descriptor: | Dihydrofolate reductase, FOLIC ACID, MANGANESE (II) ION, ... | Authors: | Keedy, D.A, van den Bedem, H, Sivak, D.A, Petsko, G.A, Ringe, D, Wilson, M.A, Fraser, J.S. | Deposit date: | 2014-03-10 | Release date: | 2014-05-14 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (0.85 Å) | Cite: | Crystal Cryocooling Distorts Conformational Heterogeneity in a Model Michaelis Complex of DHFR. Structure, 22, 2014
|
|
4PSS
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4pss by Molmil](/molmil-images/mine/4pss) | Multiconformer model for Escherichia coli dihydrofolate reductase at 100K | Descriptor: | Dihydrofolate reductase, FOLIC ACID, MANGANESE (II) ION, ... | Authors: | Keedy, D.A, van den Bedem, H, Sivak, D.A, Petsko, G.A, Ringe, D, Wilson, M.A, Fraser, J.S. | Deposit date: | 2014-03-07 | Release date: | 2014-06-04 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (0.849 Å) | Cite: | Crystal Cryocooling Distorts Conformational Heterogeneity in a Model Michaelis Complex of DHFR. Structure, 22, 2014
|
|
4PST
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4pst by Molmil](/molmil-images/mine/4pst) | Multiconformer model for Escherichia coli dihydrofolate reductase at 277 K | Descriptor: | Dihydrofolate reductase, FOLIC ACID, MANGANESE (II) ION, ... | Authors: | Keedy, D.A, van den Bedem, H, Sivak, D.A, Petsko, G.A, Ringe, D, Wilson, M.A, Fraser, J.S. | Deposit date: | 2014-03-07 | Release date: | 2014-06-04 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.05 Å) | Cite: | Crystal Cryocooling Distorts Conformational Heterogeneity in a Model Michaelis Complex of DHFR. Structure, 22, 2014
|
|
4PTJ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4ptj by Molmil](/molmil-images/mine/4ptj) | Ensemble model for Escherichia coli dihydrofolate reductase at 277K | Descriptor: | Dihydrofolate reductase, FOLIC ACID, MANGANESE (II) ION, ... | Authors: | Keedy, D.A, van den Bedem, H, Sivak, D.A, Petsko, G.A, Ringe, D, Wilson, M.A, Fraser, J.S. | Deposit date: | 2014-03-10 | Release date: | 2014-05-14 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.05 Å) | Cite: | Crystal Cryocooling Distorts Conformational Heterogeneity in a Model Michaelis Complex of DHFR. Structure, 22, 2014
|
|
8SOV
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8sov by Molmil](/molmil-images/mine/8sov) | Proteinase K Multiconformer Model at 353K | Descriptor: | ALA-ALA-ALA-SER-VAL-LYS, CALCIUM ION, Proteinase K, ... | Authors: | Du, S, Wankowicz, S, Yabukarski, F, Doukov, T, Herschlag, D, Fraser, J.S. | Deposit date: | 2023-04-30 | Release date: | 2023-08-09 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.291 Å) | Cite: | Refinement of multiconformer ensemble models from multi-temperature X-ray diffraction data. Methods Enzymol., 688, 2023
|
|
8SPL
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8spl by Molmil](/molmil-images/mine/8spl) | Proteinase K Multiconformer Model at 343K | Descriptor: | ALA-ALA-ALA-SER-VAL-LYS, CALCIUM ION, Proteinase K, ... | Authors: | Du, S, Wankowicz, S, Yabukarski, F, Doukov, T, Herschlag, D, Fraser, J.S. | Deposit date: | 2023-05-03 | Release date: | 2023-08-09 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.21 Å) | Cite: | Refinement of multiconformer ensemble models from multi-temperature X-ray diffraction data. Methods Enzymol., 688, 2023
|
|
8SOU
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8sou by Molmil](/molmil-images/mine/8sou) | Proteinase K Multiconformer Model at 363K | Descriptor: | ALA-ALA-ALA-SER-VAL-LYS, CALCIUM ION, Proteinase K, ... | Authors: | Du, S, Wankowicz, S, Yabukarski, F, Doukov, T, Herschlag, D, Fraser, J.S. | Deposit date: | 2023-04-30 | Release date: | 2023-08-09 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.54 Å) | Cite: | Refinement of multiconformer ensemble models from multi-temperature X-ray diffraction data. Methods Enzymol., 688, 2023
|
|
8SQV
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8sqv by Molmil](/molmil-images/mine/8sqv) | Proteinase K Multiconformer Model at 333K | Descriptor: | CALCIUM ION, Proteinase K, SULFATE ION | Authors: | Du, S, Wankowicz, S, Yabukarski, F, Doukov, T, Herschlag, D, Fraser, J.S. | Deposit date: | 2023-05-04 | Release date: | 2023-08-09 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.22 Å) | Cite: | Refinement of multiconformer ensemble models from multi-temperature X-ray diffraction data. Methods Enzymol., 688, 2023
|
|
8SOG
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8sog by Molmil](/molmil-images/mine/8sog) | Proteinase K Multiconformer Model at 313K | Descriptor: | CALCIUM ION, Proteinase K, SULFATE ION | Authors: | Du, S, Wankowicz, S, Yabukarski, F, Doukov, T, Herschlag, D, Fraser, J.S. | Deposit date: | 2023-04-28 | Release date: | 2023-08-09 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.13 Å) | Cite: | Refinement of multiconformer ensemble models from multi-temperature X-ray diffraction data. Methods Enzymol., 688, 2023
|
|
4P3R
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4p3r by Molmil](/molmil-images/mine/4p3r) | Cryogenic WT DHFR, time-averaged ensemble | Descriptor: | Dihydrofolate reductase, FOLIC ACID, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Keedy, D.A, van den Bedem, H, Fraser, J.S. | Deposit date: | 2014-03-10 | Release date: | 2014-05-14 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.15 Å) | Cite: | Crystal Cryocooling Distorts Conformational Heterogeneity in a Model Michaelis Complex of DHFR. Structure, 22, 2014
|
|
4P3Q
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4p3q by Molmil](/molmil-images/mine/4p3q) | Room-temperature WT DHFR, time-averaged ensemble | Descriptor: | CALCIUM ION, Dihydrofolate reductase, FOLIC ACID, ... | Authors: | Keedy, D.A, van den Bedem, H, Fraser, J.S. | Deposit date: | 2014-03-10 | Release date: | 2014-05-14 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.351 Å) | Cite: | Crystal Cryocooling Distorts Conformational Heterogeneity in a Model Michaelis Complex of DHFR. Structure, 22, 2014
|
|
7LVP
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7lvp by Molmil](/molmil-images/mine/7lvp) | Cryptococcus neoformans AIR synthetase | Descriptor: | 1,2-ETHANEDIOL, AIR synthase, GLYCINE, ... | Authors: | Chua, S.M.H, Luo, Z, Lim, B.Y.J, Kobe, B, Fraser, J.A. | Deposit date: | 2021-02-26 | Release date: | 2021-08-25 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.24 Å) | Cite: | Structural features of Cryptococcus neoformans bifunctional GAR/AIR synthetase may present novel antifungal drug targets. J.Biol.Chem., 297, 2021
|
|
7LVO
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7lvo by Molmil](/molmil-images/mine/7lvo) | Cryptococcus neoformans GAR synthetase | Descriptor: | 1,2-ETHANEDIOL, phosphoribosyl-glycinamide (GAR) synthetase | Authors: | Chua, S.M.H, Luo, Z, Lim, B.Y.J, Kobe, B, Fraser, J.A. | Deposit date: | 2021-02-26 | Release date: | 2021-08-25 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structural features of Cryptococcus neoformans bifunctional GAR/AIR synthetase may present novel antifungal drug targets. J.Biol.Chem., 297, 2021
|
|
2QEJ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2qej by Molmil](/molmil-images/mine/2qej) | Crystal structure of a Staphylococcus aureus protein (SSL7) in complex with Fc of human IgA1 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, GLYCEROL, ... | Authors: | Ramsland, P.A, Willoughby, N, Trist, H.M, Farrugia, W, Hogarth, P.M, Fraser, J.D, Wines, B.D. | Deposit date: | 2007-06-26 | Release date: | 2007-09-18 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Structural basis for evasion of IgA immunity by Staphylococcus aureus revealed in the complex of SSL7 with Fc of human IgA1 Proc.Natl.Acad.Sci.Usa, 104, 2007
|
|
7TWF
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7twf by Molmil](/molmil-images/mine/7twf) | |
7TWR
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7twr by Molmil](/molmil-images/mine/7twr) | |
7TWP
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7twp by Molmil](/molmil-images/mine/7twp) | |
7TWQ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7twq by Molmil](/molmil-images/mine/7twq) | |