2Z7H
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![BU of 2z7h by Molmil](/molmil-images/mine/2z7h) | S. cerevisiae geranylgeranyl pyrophosphate synthase in complex with inhibitor BPH-210 | Descriptor: | Geranylgeranyl pyrophosphate synthetase, MAGNESIUM ION, {1-HYDROXY-3-[METHYL(4-PHENYLBUTYL)AMINO]PROPANE-1,1-DIYL}BIS(PHOSPHONIC ACID) | Authors: | Cao, R, Chen, C.K.-M, Guo, R.-T, Hudock, M, Wang, A.H.-J, Oldfield, E. | Deposit date: | 2007-08-23 | Release date: | 2008-05-06 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.08 Å) | Cite: | Structures of a potent phenylalkyl bisphosphonate inhibitor bound to farnesyl and geranylgeranyl diphosphate synthases. Proteins, 73, 2008
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5KPP
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![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 | Descriptor: | 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 | Authors: | Cao, R, Wang, Y.L, Zhou, J, Huang, N, Xu, B.L. | Deposit date: | 2016-07-05 | Release date: | 2016-11-30 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.33 Å) | Cite: | Structure of human PARP1 catalytic domain bound to a quinazoline-2,4(1H,3H)-dione inhibitor To Be Published
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5KPO
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![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 | Descriptor: | 1-[[3-(4-ethyl-3-oxidanylidene-piperazin-1-yl)carbonyl-4-fluoranyl-phenyl]methyl]quinazoline-2,4-dione, Poly [ADP-ribose] polymerase 1 | Authors: | Cao, R, Wang, Y.L, Zhou, J, Yao, H.P, Huang, N, Xu, B.L. | Deposit date: | 2016-07-05 | Release date: | 2016-12-21 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Structure of human PARP1 catalytic domain bound to a quinazoline-2,4(1H,3H)-dione inhibitor To Be Published
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5KPQ
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![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 | Descriptor: | 1-[[4-fluoranyl-3-[(3R)-3-methyl-4-propyl-piperazin-1-yl]carbonyl-phenyl]methyl]quinazoline-2,4-dione, Poly [ADP-ribose] polymerase 1 | Authors: | Cao, R, Wang, Y.L, Zhou, J, Huang, N, Xu, B.L. | Deposit date: | 2016-07-05 | Release date: | 2016-12-14 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Structure of human PARP1 catalytic domain bound to a quinazoline-2,4(1H,3H)-dione inhibitor To Be Published
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5KPN
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![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 | Descriptor: | 1-[[4-fluoranyl-3-(3-oxidanylidene-4-propyl-piperazin-1-yl)carbonyl-phenyl]methyl]quinazoline-2,4-dione, Poly [ADP-ribose] polymerase 1 | Authors: | Cao, R, Wang, Y.L, Zhou, J, Yao, H.P, Huang, N, Xu, B.L. | Deposit date: | 2016-07-05 | Release date: | 2016-12-21 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structure of human PARP1 catalytic domain bound to a quinazoline-2,4(1H,3H)-dione inhibitor To Be Published
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2P1C
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![BU of 2p1c by Molmil](/molmil-images/mine/2p1c) | T. Brucei Farnesyl Diphosphate Synthase Complexed with Bisphosphonate BPH-210 | Descriptor: | ACETATE ION, BETA-MERCAPTOETHANOL, Farnesyl pyrophosphate synthase, ... | Authors: | Cao, R, Gao, Y, Oldfield, E. | Deposit date: | 2007-03-04 | Release date: | 2008-03-04 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Structures of a potent phenylalkyl bisphosphonate inhibitor bound to farnesyl and geranylgeranyl diphosphate synthases. Proteins, 73, 2008
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5YF1
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![BU of 5yf1 by Molmil](/molmil-images/mine/5yf1) | Crystal structure of CARNMT1 bound to carnosine and SFG | Descriptor: | (2~{S})-2-(3-azanylpropanoylamino)-3-(1~{H}-imidazol-4-yl)propanoic acid, 1,2-ETHANEDIOL, ACETATE ION, ... | Authors: | Cao, R, Li, H. | Deposit date: | 2017-09-20 | Release date: | 2018-08-01 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.399 Å) | Cite: | Molecular basis for histidine N1 position-specific methylation by CARNMT1. Cell Res., 28, 2018
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5YF0
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![BU of 5yf0 by Molmil](/molmil-images/mine/5yf0) | Crystal structure of CARNMT1 bound to SAM | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, CALCIUM ION, ... | Authors: | Cao, R, Zhang, X, Li, H. | Deposit date: | 2017-09-20 | Release date: | 2018-08-01 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Molecular basis for histidine N1 position-specific methylation by CARNMT1. Cell Res., 28, 2018
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5WRZ
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![BU of 5wrz by Molmil](/molmil-images/mine/5wrz) | Structure of human PARP1 catalytic domain bound to a phthalazinone inhibitor | Descriptor: | 7-fluoranyl-4-[[(3R)-pyrrolidin-3-yl]methoxy]-2H-phthalazin-1-one, Poly [ADP-ribose] polymerase 1 | Authors: | Cao, R, Wang, Y.L, Zhou, J, Huang, N, Xu, B.L. | Deposit date: | 2016-12-04 | Release date: | 2017-01-25 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structure of human PARP1 catalytic domain bound to a phthalazinone inhibitor To Be Published
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5YF2
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![BU of 5yf2 by Molmil](/molmil-images/mine/5yf2) | Crystal structure of CARNMT1 bound to anserine and SAH | Descriptor: | (2~{S})-2-(3-azanylpropanoylamino)-3-(3-methylimidazol-4-yl)propanoic acid, CALCIUM ION, Carnosine N-methyltransferase, ... | Authors: | Cao, R, Li, H. | Deposit date: | 2017-09-20 | Release date: | 2018-08-01 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.802 Å) | Cite: | Molecular basis for histidine N1 position-specific methylation by CARNMT1. Cell Res., 28, 2018
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5WRY
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![BU of 5wry by Molmil](/molmil-images/mine/5wry) | Structure of human PARP1 catalytic domain bound to a quinazoline-2,4(1H,3H)-dione inhibitor | Descriptor: | N-[(3R)-1-(cyclopropylmethyl)pyrrolidin-3-yl]-5-[(2,4-dioxo-3,4-dihydroquinazolin-1(2H)-yl)methyl]-2-fluorobenzamide, Poly [ADP-ribose] polymerase 1 | Authors: | Cao, R, Wang, Y.L, Zhou, J, Huang, N, Xu, B.L. | Deposit date: | 2016-12-04 | Release date: | 2017-01-25 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structure of human PARP1 catalytic domain bound to a quinazoline-2,4(1H,3H)-dione inhibitor To Be Published
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5WS0
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![BU of 5ws0 by Molmil](/molmil-images/mine/5ws0) | Structure of human PARP1 catalytic domain bound to a benzoimidazole inhibitor | Descriptor: | 2-piperazin-1-ylcarbonyl-1H-benzimidazole-4-carboxamide, Poly [ADP-ribose] polymerase 1 | Authors: | Cao, R, Wang, Y.L, Zhou, J, Huang, N, Xu, B.L. | Deposit date: | 2016-12-04 | Release date: | 2017-01-25 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Structure of human PARP1 catalytic domain bound to a benzoimidazole inhibitor To Be Published
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5WRQ
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![BU of 5wrq by Molmil](/molmil-images/mine/5wrq) | Structure of human PARP1 catalytic domain bound to a quinazoline-2,4(1H,3H)-dione inhibitor | Descriptor: | 5-[[2,4-bis(oxidanylidene)quinazolin-1-yl]methyl]-2-fluoranyl-N-[(3R)-1-(3-methylbutyl)pyrrolidin-3-yl]benzamide, Poly [ADP-ribose] polymerase 1 | Authors: | Cao, R, Wang, Y.L, Zhou, J, Huang, N, Xu, B.L. | Deposit date: | 2016-12-03 | Release date: | 2017-01-25 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Structure of human PARP1 catalytic domain bound to a quinazoline-2,4(1H,3H)-dione inhibitor To Be Published
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5WS1
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![BU of 5ws1 by Molmil](/molmil-images/mine/5ws1) | Structure of human PARP1 catalytic domain bound to a benzoimidazole inhibitor | Descriptor: | 2-[(3R)-3-azanylpyrrolidin-1-yl]carbonyl-1H-benzimidazole-4-carboxamide, Poly [ADP-ribose] polymerase 1 | Authors: | Cao, R, Wang, Y.L, Zhou, J, Huang, N, Xu, B.L. | Deposit date: | 2016-12-04 | Release date: | 2017-01-25 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structure of human PARP1 catalytic domain bound to a benzoimidazole inhibitor To Be Published
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5WTC
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![BU of 5wtc by Molmil](/molmil-images/mine/5wtc) | Structure of human PARP1 catalytic domain bound to a quinazoline-2,4(1H,3H)-dione inhibitor | Descriptor: | 1-[[4-fluoranyl-3-[4-[2,2,2-tris(fluoranyl)ethyl]piperazin-1-yl]carbonyl-phenyl]methyl]quinazoline-2,4-dione, Poly [ADP-ribose] polymerase 1 | Authors: | Cao, R, Wang, Y.L, Zhou, J, Huang, N, Xu, B.L. | Deposit date: | 2016-12-11 | Release date: | 2017-01-25 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structure of human PARP1 catalytic domain bound to a quinazoline-2,4(1H,3H)-dione inhibitor To Be Published
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2I19
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![BU of 2i19 by Molmil](/molmil-images/mine/2i19) | T. Brucei farnesyl diphosphate synthase complexed with bisphosphonate | Descriptor: | Farnesyl pyrophosphate synthase, MAGNESIUM ION, [2-(PYRIDIN-2-YLAMINO)ETHANE-1,1-DIYL]BIS(PHOSPHONIC ACID) | Authors: | Cao, R, Mao, J, Gao, Y, Robinson, H, Odeh, S, Goddard, A, Oldfield, E. | Deposit date: | 2006-08-13 | Release date: | 2006-10-17 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.28 Å) | Cite: | Solid-state NMR, crystallographic, and computational investigation of bisphosphonates and farnesyl diphosphate synthase-bisphosphonate complexes. J.Am.Chem.Soc., 128, 2006
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2EWG
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![BU of 2ewg by Molmil](/molmil-images/mine/2ewg) | T. brucei Farnesyl Diphosphate Synthase Complexed with Minodronate | Descriptor: | (1-HYDROXY-2-IMIDAZO[1,2-A]PYRIDIN-3-YLETHANE-1,1-DIYL)BIS(PHOSPHONIC ACID), MAGNESIUM ION, S-1,2-PROPANEDIOL, ... | Authors: | Cao, R, Mao, J, Gao, Y, Robinson, H, Odeh, S, Goddard, A, Oldfield, E. | Deposit date: | 2005-11-03 | Release date: | 2006-10-31 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.48 Å) | Cite: | Solid-state NMR, crystallographic, and computational investigation of bisphosphonates and farnesyl diphosphate synthase-bisphosphonate complexes. J.Am.Chem.Soc., 128, 2006
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4RYP
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![BU of 4ryp by Molmil](/molmil-images/mine/4ryp) | |
4RXD
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![BU of 4rxd by Molmil](/molmil-images/mine/4rxd) | |
4RXE
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![BU of 4rxe by Molmil](/molmil-images/mine/4rxe) | |
4RXC
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![BU of 4rxc by Molmil](/molmil-images/mine/4rxc) | T. Brucei Farnesyl Diphosphate Synthase Complexed with Homorisedronate BPH-6 | Descriptor: | Farnesyl pyrophosphate synthase, MAGNESIUM ION, [1-hydroxy-3-(pyridin-3-yl)propane-1,1-diyl]bis(phosphonic acid) | Authors: | Cao, R, Liu, Y.-L, Oldfield, E. | Deposit date: | 2014-12-09 | Release date: | 2015-04-15 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.31 Å) | Cite: | Farnesyl diphosphate synthase inhibitors with unique ligand-binding geometries. ACS Med Chem Lett, 6, 2015
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3TH8
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![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
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3EGT
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![BU of 3egt by Molmil](/molmil-images/mine/3egt) | T. Brucei Farnesyl Diphosphate Synthase Complexed with Bisphosphonate BPH-722 | Descriptor: | 1-(2,2-diphosphonoethyl)-3-(heptyloxy)pyridinium, Farnesyl pyrophosphate synthase, MAGNESIUM ION | Authors: | Cao, R, Gao, Y, Robinson, H, Oldfield, E. | Deposit date: | 2008-09-11 | Release date: | 2009-05-05 | Last modified: | 2024-02-21 | 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
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3EFQ
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![BU of 3efq by Molmil](/molmil-images/mine/3efq) | T. Brucei Farnesyl Diphosphate Synthase Complexed with Bisphosphonate BPH-714 | Descriptor: | 1-(2,2-diphosphonoethyl)-3-(octyloxy)pyridinium, Farnesyl pyrophosphate synthase, MAGNESIUM ION | Authors: | Cao, R, Gao, Y, Robinson, H, Oldfield, E. | Deposit date: | 2008-09-09 | Release date: | 2009-05-05 | Last modified: | 2024-02-21 | 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
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3DYH
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![BU of 3dyh by Molmil](/molmil-images/mine/3dyh) | T. Brucei Farnesyl Diphosphate Synthase Complexed with Bisphosphonate BPH-721 | Descriptor: | 3-butoxy-1-(2,2-diphosphonoethyl)pyridinium, Farnesyl pyrophosphate synthase, MAGNESIUM ION | Authors: | Cao, R, Gao, Y, Robinson, H, Goddard, A, Oldfield, E. | Deposit date: | 2008-07-27 | Release date: | 2009-05-05 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Lipophilic bisphosphonates as dual farnesyl/geranylgeranyl diphosphate synthase inhibitors: an X-ray and NMR investigation. J.Am.Chem.Soc., 131, 2009
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