5KPP
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5kpp by Molmil](/molmil-images/mine/5kpp) | Structure of human PARP1 catalytic domain bound to a quinazoline-2,4(1H,3H)-dione inhibitor | 分子名称: | 1-[[4-fluoranyl-3-[(3R)-3-methyl-4-[2,2,2-tris(fluoranyl)ethyl]piperazin-1-yl]carbonyl-phenyl]methyl]quinazoline-2,4-dione, Poly [ADP-ribose] polymerase 1 | 著者 | Cao, R, Wang, Y.L, Zhou, J, Huang, N, Xu, B.L. | 登録日 | 2016-07-05 | 公開日 | 2016-11-30 | 最終更新日 | 2024-03-20 | 実験手法 | X-RAY DIFFRACTION (2.33 Å) | 主引用文献 | Structure of human PARP1 catalytic domain bound to a quinazoline-2,4(1H,3H)-dione inhibitor To Be Published
|
|
5KPO
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5kpo by Molmil](/molmil-images/mine/5kpo) | Structure of human PARP1 catalytic domain bound to a quinazoline-2,4(1H,3H)-dione inhibitor | 分子名称: | 1-[[3-(4-ethyl-3-oxidanylidene-piperazin-1-yl)carbonyl-4-fluoranyl-phenyl]methyl]quinazoline-2,4-dione, Poly [ADP-ribose] polymerase 1 | 著者 | Cao, R, Wang, Y.L, Zhou, J, Yao, H.P, Huang, N, Xu, B.L. | 登録日 | 2016-07-05 | 公開日 | 2016-12-21 | 最終更新日 | 2024-03-20 | 実験手法 | X-RAY DIFFRACTION (2.65 Å) | 主引用文献 | Structure of human PARP1 catalytic domain bound to a quinazoline-2,4(1H,3H)-dione inhibitor To Be Published
|
|
5KPQ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5kpq by Molmil](/molmil-images/mine/5kpq) | Structure of human PARP1 catalytic domain bound to a quinazoline-2,4(1H,3H)-dione inhibitor | 分子名称: | 1-[[4-fluoranyl-3-[(3R)-3-methyl-4-propyl-piperazin-1-yl]carbonyl-phenyl]methyl]quinazoline-2,4-dione, Poly [ADP-ribose] polymerase 1 | 著者 | Cao, R, Wang, Y.L, Zhou, J, Huang, N, Xu, B.L. | 登録日 | 2016-07-05 | 公開日 | 2016-12-14 | 最終更新日 | 2023-11-08 | 実験手法 | X-RAY DIFFRACTION (2.55 Å) | 主引用文献 | Structure of human PARP1 catalytic domain bound to a quinazoline-2,4(1H,3H)-dione inhibitor To Be Published
|
|
5KPN
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5kpn by Molmil](/molmil-images/mine/5kpn) | Structure of human PARP1 catalytic domain bound to a quinazoline-2,4(1H,3H)-dione inhibitor | 分子名称: | 1-[[4-fluoranyl-3-(3-oxidanylidene-4-propyl-piperazin-1-yl)carbonyl-phenyl]methyl]quinazoline-2,4-dione, Poly [ADP-ribose] polymerase 1 | 著者 | Cao, R, Wang, Y.L, Zhou, J, Yao, H.P, Huang, N, Xu, B.L. | 登録日 | 2016-07-05 | 公開日 | 2016-12-21 | 最終更新日 | 2024-03-20 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | Structure of human PARP1 catalytic domain bound to a quinazoline-2,4(1H,3H)-dione inhibitor To Be Published
|
|
4RXD
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4rxd by Molmil](/molmil-images/mine/4rxd) | |
2Z7H
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2z7h by Molmil](/molmil-images/mine/2z7h) | S. cerevisiae geranylgeranyl pyrophosphate synthase in complex with inhibitor BPH-210 | 分子名称: | Geranylgeranyl pyrophosphate synthetase, MAGNESIUM ION, {1-HYDROXY-3-[METHYL(4-PHENYLBUTYL)AMINO]PROPANE-1,1-DIYL}BIS(PHOSPHONIC ACID) | 著者 | Cao, R, Chen, C.K.-M, Guo, R.-T, Hudock, M, Wang, A.H.-J, Oldfield, E. | 登録日 | 2007-08-23 | 公開日 | 2008-05-06 | 最終更新日 | 2023-11-01 | 実験手法 | X-RAY DIFFRACTION (2.08 Å) | 主引用文献 | Structures of a potent phenylalkyl bisphosphonate inhibitor bound to farnesyl and geranylgeranyl diphosphate synthases. Proteins, 73, 2008
|
|
4RXE
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4rxe by Molmil](/molmil-images/mine/4rxe) | |
4RYP
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4ryp by Molmil](/molmil-images/mine/4ryp) | |
4RXC
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4rxc by Molmil](/molmil-images/mine/4rxc) | T. Brucei Farnesyl Diphosphate Synthase Complexed with Homorisedronate BPH-6 | 分子名称: | Farnesyl pyrophosphate synthase, MAGNESIUM ION, [1-hydroxy-3-(pyridin-3-yl)propane-1,1-diyl]bis(phosphonic acid) | 著者 | Cao, R, Liu, Y.-L, Oldfield, E. | 登録日 | 2014-12-09 | 公開日 | 2015-04-15 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (2.31 Å) | 主引用文献 | Farnesyl diphosphate synthase inhibitors with unique ligand-binding geometries. ACS Med Chem Lett, 6, 2015
|
|
3EGT
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3egt by Molmil](/molmil-images/mine/3egt) | T. Brucei Farnesyl Diphosphate Synthase Complexed with Bisphosphonate BPH-722 | 分子名称: | 1-(2,2-diphosphonoethyl)-3-(heptyloxy)pyridinium, Farnesyl pyrophosphate synthase, MAGNESIUM ION | 著者 | Cao, R, Gao, Y, Robinson, H, Oldfield, E. | 登録日 | 2008-09-11 | 公開日 | 2009-05-05 | 最終更新日 | 2024-02-21 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Lipophilic bisphosphonates as dual farnesyl/geranylgeranyl diphosphate synthase inhibitors: an X-ray and NMR investigation. J.Am.Chem.Soc., 131, 2009
|
|
3EFQ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3efq by Molmil](/molmil-images/mine/3efq) | T. Brucei Farnesyl Diphosphate Synthase Complexed with Bisphosphonate BPH-714 | 分子名称: | 1-(2,2-diphosphonoethyl)-3-(octyloxy)pyridinium, Farnesyl pyrophosphate synthase, MAGNESIUM ION | 著者 | Cao, R, Gao, Y, Robinson, H, Oldfield, E. | 登録日 | 2008-09-09 | 公開日 | 2009-05-05 | 最終更新日 | 2024-02-21 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Lipophilic bisphosphonates as dual farnesyl/geranylgeranyl diphosphate synthase inhibitors: an X-ray and NMR investigation. J.Am.Chem.Soc., 131, 2009
|
|
3DYH
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3dyh by Molmil](/molmil-images/mine/3dyh) | T. Brucei Farnesyl Diphosphate Synthase Complexed with Bisphosphonate BPH-721 | 分子名称: | 3-butoxy-1-(2,2-diphosphonoethyl)pyridinium, Farnesyl pyrophosphate synthase, MAGNESIUM ION | 著者 | Cao, R, Gao, Y, Robinson, H, Goddard, A, Oldfield, E. | 登録日 | 2008-07-27 | 公開日 | 2009-05-05 | 最終更新日 | 2024-02-21 | 実験手法 | X-RAY DIFFRACTION (1.94 Å) | 主引用文献 | Lipophilic bisphosphonates as dual farnesyl/geranylgeranyl diphosphate synthase inhibitors: an X-ray and NMR investigation. J.Am.Chem.Soc., 131, 2009
|
|
2I19
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2i19 by Molmil](/molmil-images/mine/2i19) | T. Brucei farnesyl diphosphate synthase complexed with bisphosphonate | 分子名称: | Farnesyl pyrophosphate synthase, MAGNESIUM ION, [2-(PYRIDIN-2-YLAMINO)ETHANE-1,1-DIYL]BIS(PHOSPHONIC ACID) | 著者 | Cao, R, Mao, J, Gao, Y, Robinson, H, Odeh, S, Goddard, A, Oldfield, E. | 登録日 | 2006-08-13 | 公開日 | 2006-10-17 | 最終更新日 | 2023-08-30 | 実験手法 | X-RAY DIFFRACTION (2.28 Å) | 主引用文献 | Solid-state NMR, crystallographic, and computational investigation of bisphosphonates and farnesyl diphosphate synthase-bisphosphonate complexes. J.Am.Chem.Soc., 128, 2006
|
|
3QAS
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3qas by Molmil](/molmil-images/mine/3qas) | Structure of Undecaprenyl Diphosphate synthase | 分子名称: | Undecaprenyl pyrophosphate synthase | 著者 | Cao, R, Oldfield, E. | 登録日 | 2011-01-11 | 公開日 | 2011-03-09 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | 主引用文献 | Applying Molecular Dynamics Simulations to Identify Rarely Sampled Ligand-bound Conformational States of Undecaprenyl Pyrophosphate Synthase, an Antibacterial Target. Chem.Biol.Drug Des., 77, 2011
|
|
3SGT
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3sgt by Molmil](/molmil-images/mine/3sgt) | |
3DYG
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3dyg by Molmil](/molmil-images/mine/3dyg) | T. Brucei Farnesyl Diphosphate Synthase Complexed with Bisphosphonate BPH-461 | 分子名称: | (4S)-2-METHYL-2,4-PENTANEDIOL, 3-FLUORO-1-(2-HYDROXY-2,2-DIPHOSPHONOETHYL)PYRIDINIUM, ACETATE ION, ... | 著者 | Cao, R, Gao, Y, Robinson, H, Goddard, A, Oldfield, E. | 登録日 | 2008-07-27 | 公開日 | 2009-05-05 | 最終更新日 | 2023-08-30 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | Lipophilic bisphosphonates as dual farnesyl/geranylgeranyl diphosphate synthase inhibitors: an X-ray and NMR investigation. J.Am.Chem.Soc., 131, 2009
|
|
2EWG
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2ewg by Molmil](/molmil-images/mine/2ewg) | T. brucei Farnesyl Diphosphate Synthase Complexed with Minodronate | 分子名称: | (1-HYDROXY-2-IMIDAZO[1,2-A]PYRIDIN-3-YLETHANE-1,1-DIYL)BIS(PHOSPHONIC ACID), MAGNESIUM ION, S-1,2-PROPANEDIOL, ... | 著者 | Cao, R, Mao, J, Gao, Y, Robinson, H, Odeh, S, Goddard, A, Oldfield, E. | 登録日 | 2005-11-03 | 公開日 | 2006-10-31 | 最終更新日 | 2024-02-14 | 実験手法 | X-RAY DIFFRACTION (2.48 Å) | 主引用文献 | Solid-state NMR, crystallographic, and computational investigation of bisphosphonates and farnesyl diphosphate synthase-bisphosphonate complexes. J.Am.Chem.Soc., 128, 2006
|
|
3SGV
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3sgv by Molmil](/molmil-images/mine/3sgv) | |
3SH0
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3sh0 by Molmil](/molmil-images/mine/3sh0) | |
2OGD
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2ogd by Molmil](/molmil-images/mine/2ogd) | T. Brucei Farnesyl Diphosphate Synthase Complexed with Bisphosphonate BPH-527 | 分子名称: | (4S)-2-METHYL-2,4-PENTANEDIOL, ACETATE ION, BETA-MERCAPTOETHANOL, ... | 著者 | Cao, R, Gao, Y, Robinson, H, Goddard, A, Oldfield, E. | 登録日 | 2007-01-05 | 公開日 | 2007-10-02 | 最終更新日 | 2023-08-30 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Bisphosphonates: Teaching Old Drugs with New Tricks TO BE PUBLISHED
|
|
3SGX
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3sgx by Molmil](/molmil-images/mine/3sgx) | |
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 | 分子名称: | (2Z)-4-({3-[3-(hexyloxy)phenyl]propyl}amino)-2-hydroxy-4-oxobut-2-enoic acid, Undecaprenyl pyrophosphate synthase | 著者 | Cao, R, Zhu, W, Zhang, Y, Oldfield, E. | 登録日 | 2011-08-18 | 公開日 | 2012-07-04 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (2.114 Å) | 主引用文献 | HIV-1 Integrase Inhibitor-Inspired Antibacterials Targeting Isoprenoid Biosynthesis. ACS Med Chem Lett, 3, 2012
|
|
3DYF
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3dyf by Molmil](/molmil-images/mine/3dyf) | T. Brucei Farnesyl Diphosphate Synthase Complexed with Bisphosphonate BPH-461 and Isopentyl Diphosphate | 分子名称: | (4S)-2-METHYL-2,4-PENTANEDIOL, 3-FLUORO-1-(2-HYDROXY-2,2-DIPHOSPHONOETHYL)PYRIDINIUM, ACETATE ION, ... | 著者 | Cao, R, Gao, Y, Robinson, H, Goddard, A, Oldfield, E. | 登録日 | 2008-07-27 | 公開日 | 2009-05-05 | 最終更新日 | 2024-02-21 | 実験手法 | X-RAY DIFFRACTION (2.65 Å) | 主引用文献 | Lipophilic bisphosphonates as dual farnesyl/geranylgeranyl diphosphate synthase inhibitors: an X-ray and NMR investigation. J.Am.Chem.Soc., 131, 2009
|
|
2P1C
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2p1c by Molmil](/molmil-images/mine/2p1c) | T. Brucei Farnesyl Diphosphate Synthase Complexed with Bisphosphonate BPH-210 | 分子名称: | ACETATE ION, BETA-MERCAPTOETHANOL, Farnesyl pyrophosphate synthase, ... | 著者 | Cao, R, Gao, Y, Oldfield, E. | 登録日 | 2007-03-04 | 公開日 | 2008-03-04 | 最終更新日 | 2023-08-30 | 実験手法 | X-RAY DIFFRACTION (2.45 Å) | 主引用文献 | Structures of a potent phenylalkyl bisphosphonate inhibitor bound to farnesyl and geranylgeranyl diphosphate synthases. Proteins, 73, 2008
|
|
2OPM
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2opm by Molmil](/molmil-images/mine/2opm) | Human Farnesyl Diphosphate Synthase Complexed with Bisphosphonate BPH-461 | 分子名称: | 3-FLUORO-1-(2-HYDROXY-2,2-DIPHOSPHONOETHYL)PYRIDINIUM, Farnesyl pyrophosphate synthetase (FPP synthetase) (FPS) (Farnesyl diphosphate synthetase) [Includes: Dimethylallyltranstransferase (EC 2.5.1.1); Geranyltranstransferase (EC 2.5.1.10)], MAGNESIUM ION, ... | 著者 | Cao, R, Gao, Y.G, Robinson, H, Goddard, A. | 登録日 | 2007-01-29 | 公開日 | 2007-12-11 | 最終更新日 | 2023-08-30 | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | 主引用文献 | Lipophilic bisphosphonates as dual farnesyl/geranylgeranyl diphosphate synthase inhibitors: an X-ray and NMR investigation. J.Am.Chem.Soc., 131, 2009
|
|