4EA0
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4ea0 by Molmil](/molmil-images/mine/4ea0) | Crystal structure of dehydrosqualene synthase (Crtm) from S. aureus complexed with diphosphate and quinuclidine BPH-651 | Descriptor: | (3R)-3-biphenyl-4-yl-1-azabicyclo[2.2.2]octan-3-ol, Dehydrosqualene synthase, L(+)-TARTARIC ACID, ... | Authors: | Lin, F.-Y, Liu, Y.-L, Oldfield, E. | Deposit date: | 2012-03-21 | Release date: | 2012-04-25 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.12 Å) | Cite: | Head-to-Head Prenyl Tranferases: Anti-Infective Drug Targets. J.Med.Chem., 55, 2012
|
|
4E9U
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4e9u by Molmil](/molmil-images/mine/4e9u) | Crystal structure of dehydrosqualene synthase (Crtm) from S. aureus complexed with a thiocyanate inhibitor | Descriptor: | 2-(4-phenoxyphenoxy)ethyl thiocyanate, Dehydrosqualene synthase, MAGNESIUM ION | Authors: | Lin, F.-Y, Axelson, J, Liu, Y.-L, Zhnag, Y, Oldfield, E. | Deposit date: | 2012-03-21 | Release date: | 2012-04-25 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Head-to-Head Prenyl Tranferases: Anti-Infective Drug Targets. J.Med.Chem., 55, 2012
|
|
4E9Z
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4e9z by Molmil](/molmil-images/mine/4e9z) | |
3TFP
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3tfp by Molmil](/molmil-images/mine/3tfp) | Crystal Structure of Dehydrosqualene Synthase (CrtM) from S. aureus Complexed with BPH-1162 | Descriptor: | 2-({2-chloro-6-[(2,4-dichlorophenyl)sulfanyl]benzyl}carbamoyl)benzoic acid, Dehydrosqualene synthase, MAGNESIUM ION | Authors: | Lin, F.-Y, Liu, Y.-L, Zhang, Y, Oldfield, E. | Deposit date: | 2011-08-16 | Release date: | 2012-04-04 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Dual dehydrosqualene/squalene synthase inhibitors: leads for innate immune system-based therapeutics. Chemmedchem, 7, 2012
|
|
3TFV
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3tfv by Molmil](/molmil-images/mine/3tfv) | Crystal structure of dehydrosqualene synthase (crtm) from s. aureus complexed with bph-1154 | Descriptor: | 5-bromo-2-{[3-(octyloxy)benzyl]sulfanyl}benzoic acid, Dehydrosqualene synthase, MAGNESIUM ION | Authors: | Lin, F.-Y, Zhang, Y, Liu, Y.-L, Oldfield, E. | Deposit date: | 2011-08-16 | Release date: | 2012-04-04 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Dual dehydrosqualene/squalene synthase inhibitors: leads for innate immune system-based therapeutics. Chemmedchem, 7, 2012
|
|
7L8P
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7l8p by Molmil](/molmil-images/mine/7l8p) | Integrin alphaIIbbeta3 in complex with sibrafiban | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | Authors: | Lin, F.-Y, Springer, T.A. | Deposit date: | 2020-12-31 | Release date: | 2022-06-15 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.34995365 Å) | Cite: | A general chemical principle for creating closure-stabilizing integrin inhibitors. Cell, 185, 2022
|
|
3TFN
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3tfn by Molmil](/molmil-images/mine/3tfn) | |
2ZEU
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2zeu by Molmil](/molmil-images/mine/2zeu) | S. Cerevisiae Geranylgeranyl Pyrophosphate Synthase in Complex with BPH-715 | Descriptor: | 3-(DECYLOXY)-1-(2,2-DIPHOSPHONOETHYL)PYRIDINIUM, Geranylgeranyl pyrophosphate synthetase | Authors: | Guo, R.T, Chen, C.K.-M, Cao, R, Oldfield, E, Wang, A.H.-J. | Deposit date: | 2007-12-17 | Release date: | 2008-12-23 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Lipophilic bisphosphonates as dual farnesyl/geranylgeranyl diphosphate synthase inhibitors: an X-ray and NMR investigation J.Am.Chem.Soc., 131, 2009
|
|
2ZEV
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2zev by Molmil](/molmil-images/mine/2zev) | S. Cerevisiae Geranylgeranyl Pyrophosphate Synthase in Complex with Magnesium, IPP and BPH-715 | Descriptor: | 3-(DECYLOXY)-1-(2,2-DIPHOSPHONOETHYL)PYRIDINIUM, 3-METHYLBUT-3-ENYL TRIHYDROGEN DIPHOSPHATE, Geranylgeranyl pyrophosphate synthetase, ... | Authors: | Guo, R.T, Chen, C.K.-M, Cao, R, Oldfield, E, Wang, A.H.-J. | Deposit date: | 2007-12-17 | Release date: | 2008-12-23 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.23 Å) | Cite: | Lipophilic bisphosphonates as dual farnesyl/geranylgeranyl diphosphate synthase inhibitors: an X-ray and NMR investigation J.Am.Chem.Soc., 131, 2009
|
|
7TCT
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7tct by Molmil](/molmil-images/mine/7tct) | Integrin alaphIIBbeta3 complex with UR2922 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | Authors: | Zhu, J, Lin, F.-Y, Zhu, J, Springer, T.A. | Deposit date: | 2021-12-28 | Release date: | 2022-08-17 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.501 Å) | Cite: | A general chemical principle for creating closure-stabilizing integrin inhibitors. Cell, 185, 2022
|
|
7TD8
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7td8 by Molmil](/molmil-images/mine/7td8) | Integrin alaphIIBbeta3 complex with Tirofiban | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | Authors: | Zhu, J, Lin, F.-Y, Zhu, J, Springer, T.A. | Deposit date: | 2021-12-30 | Release date: | 2022-08-17 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | A general chemical principle for creating closure-stabilizing integrin inhibitors. Cell, 185, 2022
|
|
7TPD
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7tpd by Molmil](/molmil-images/mine/7tpd) | Integrin alaphIIBbeta3 complex with EF5154 | Descriptor: | (4-{[2-oxo-4-(piperidin-4-yl)piperazin-1-yl]acetyl}phenoxy)acetic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Zhu, J, Lin, F.-Y, Zhu, J, Springer, T.A. | Deposit date: | 2022-01-25 | Release date: | 2022-08-17 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | A general chemical principle for creating closure-stabilizing integrin inhibitors. Cell, 185, 2022
|
|
7U9V
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7u9v by Molmil](/molmil-images/mine/7u9v) | Integrin alaphIIBbeta3 complex with BMS4-1 | Descriptor: | (4-{[(5S)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl}piperazin-1-yl)acetic acid, 10E5 Fab heavy chain, 10E5 light chain, ... | Authors: | Zhu, J, Lin, F.-Y, Zhu, J, Springer, T.A. | Deposit date: | 2022-03-11 | Release date: | 2022-08-17 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.25492167 Å) | Cite: | A general chemical principle for creating closure-stabilizing integrin inhibitors. Cell, 185, 2022
|
|
7THO
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7tho by Molmil](/molmil-images/mine/7tho) | Integrin alaphIIBbeta3 complex with Eptifibatide | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | Authors: | Zhu, J, Lin, F.-Y, Zhu, J, Springer, T.A. | Deposit date: | 2022-01-11 | Release date: | 2022-08-17 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | A general chemical principle for creating closure-stabilizing integrin inhibitors. Cell, 185, 2022
|
|
7TMZ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7tmz by Molmil](/molmil-images/mine/7tmz) | Integrin alaphIIBbeta3 complex with BMS compound 4 | Descriptor: | (4-{[(5S)-3-{4-[(E)-imino(4-methylpiperazin-1-yl)methyl]phenyl}-4,5-dihydro-1,2-oxazol-5-yl]methyl}piperazin-1-yl)acetic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Zhu, J, Lin, F.-Y, Zhu, J, Springer, T.A. | Deposit date: | 2022-01-20 | Release date: | 2022-08-17 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.20002 Å) | Cite: | A general chemical principle for creating closure-stabilizing integrin inhibitors. Cell, 185, 2022
|
|
7JST
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7jst by Molmil](/molmil-images/mine/7jst) | Crystal structure of SARS-CoV-2 3CL in apo form | Descriptor: | 3C-like proteinase, PHOSPHATE ION | Authors: | Iketani, S, Forouhar, F, Liu, H, Hong, S.J, Lin, F.-Y, Nair, M.S, Zask, A, Huang, Y, Xing, L, Stockwell, B.R, Chavez, A, Ho, D.D. | Deposit date: | 2020-08-16 | Release date: | 2021-03-03 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Lead compounds for the development of SARS-CoV-2 3CL protease inhibitors. Nat Commun, 12, 2021
|
|
7JT0
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7jt0 by Molmil](/molmil-images/mine/7jt0) | Crystal structure of SARS-CoV-2 3CL protease in complex with MAC5576 | Descriptor: | 3C-like proteinase, PHOSPHATE ION, thiophene-2-carbaldehyde | Authors: | Iketani, S, Forouhar, F, Liu, H, Hong, S.J, Lin, F.-Y, Nair, M.S, Zask, A, Huang, Y, Xing, L, Stockwell, B.R, Chavez, A, Ho, D.D. | Deposit date: | 2020-08-16 | Release date: | 2021-03-10 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.73 Å) | Cite: | Lead compounds for the development of SARS-CoV-2 3CL protease inhibitors. Nat Commun, 12, 2021
|
|
7JW8
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7jw8 by Molmil](/molmil-images/mine/7jw8) | Crystal structure of SARS-CoV-2 3CL protease in complex with compound 4 in space group P1 | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 3C-like proteinase, ethyl (4R)-4-[[(2S)-4-methyl-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-5-[(3S)-2-oxidanylidenepyrrolidin-3-yl]pentanoate | Authors: | Iketani, S, Forouhar, F, Liu, H, Hong, S.J, Lin, F.-Y, Nair, M.S, Zask, A, Xing, L, Stockwell, B.R, Chavez, A, Ho, D.D. | Deposit date: | 2020-08-25 | Release date: | 2021-03-10 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.84 Å) | Cite: | Lead compounds for the development of SARS-CoV-2 3CL protease inhibitors. Nat Commun, 12, 2021
|
|
7JSU
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7jsu by Molmil](/molmil-images/mine/7jsu) | Crystal structure of SARS-CoV-2 3CL protease in complex with GC376 | Descriptor: | 3C-like proteinase, N~2~-[(benzyloxy)carbonyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide, PHOSPHATE ION | Authors: | Iketani, S, Forouhar, F, Liu, H, Hong, S.J, Lin, F.-Y, Nair, M.S, Zask, A, Xing, L, Stockwell, B.R, Chavez, A, Ho, D.D. | Deposit date: | 2020-08-16 | Release date: | 2021-03-10 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | Lead compounds for the development of SARS-CoV-2 3CL protease inhibitors. Nat Commun, 12, 2021
|
|
7JT7
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7jt7 by Molmil](/molmil-images/mine/7jt7) | Crystal structure of SARS-CoV-2 3CL protease in complex with compound 4 | Descriptor: | 3C-like proteinase, ethyl (4R)-4-[[(2S)-4-methyl-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-5-[(3S)-2-oxidanylidenepyrrolidin-3-yl]pentanoate | Authors: | Iketani, S, Forouhar, F, Liu, H, Hong, S.J, Lin, F.-Y, Nair, M.S, Zask, A, Huang, Y, Xing, L, Stockwell, B.R, Chavez, A, Ho, D.D. | Deposit date: | 2020-08-17 | Release date: | 2021-03-17 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Lead compounds for the development of SARS-CoV-2 3CL protease inhibitors. Nat Commun, 12, 2021
|
|
3TH8
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3th8 by Molmil](/molmil-images/mine/3th8) | Structure of E. coli undecaprenyl diphosphate synthase complexed with BPH-1063 | Descriptor: | (2Z)-4-({3-[3-(hexyloxy)phenyl]propyl}amino)-2-hydroxy-4-oxobut-2-enoic acid, Undecaprenyl pyrophosphate synthase | Authors: | Cao, R, Zhu, W, Zhang, Y, Oldfield, E. | Deposit date: | 2011-08-18 | Release date: | 2012-07-04 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.114 Å) | Cite: | HIV-1 Integrase Inhibitor-Inspired Antibacterials Targeting Isoprenoid Biosynthesis. ACS Med Chem Lett, 3, 2012
|
|