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2Z7H
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BU of 2z7h by Molmil
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
5WRY
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BU of 5wry by Molmil
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
5KPP
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BU of 5kpp by Molmil
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
5KPO
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BU of 5kpo by Molmil
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
5KPQ
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BU of 5kpq by Molmil
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
5KPN
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BU of 5kpn by Molmil
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
2P1C
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BU of 2p1c by Molmil
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
5WRZ
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BU of 5wrz by Molmil
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
5WRQ
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BU of 5wrq by Molmil
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
5WTC
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BU of 5wtc by Molmil
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
5WS0
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BU of 5ws0 by Molmil
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
5WS1
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BU of 5ws1 by Molmil
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
5YF1
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BU of 5yf1 by Molmil
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
5YF0
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BU of 5yf0 by Molmil
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
5YF2
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BU of 5yf2 by Molmil
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
4RYP
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BU of 4ryp by Molmil
Crystal Structure of T. Brucei Farnesyl Diphosphate Synthase
Descriptor: Farnesyl pyrophosphate synthase
Authors:Cao, R, Liu, Y.-L, Oldfield, E.
Deposit date:2014-12-16
Release date:2015-04-15
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.21 Å)
Cite:Farnesyl diphosphate synthase inhibitors with unique ligand-binding geometries.
ACS Med Chem Lett, 6, 2015
4RXD
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BU of 4rxd by Molmil
T. Brucei Farnesyl Diphosphate Synthase Complexed with Risedronate
Descriptor: 1-HYDROXY-2-(3-PYRIDINYL)ETHYLIDENE BIS-PHOSPHONIC ACID, Farnesyl pyrophosphate synthase, MAGNESIUM ION
Authors:Cao, R, Liu, Y.-L, Oldfield, E.
Deposit date:2014-12-10
Release date:2015-04-15
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2 Å)
Cite:Farnesyl diphosphate synthase inhibitors with unique ligand-binding geometries.
ACS Med Chem Lett, 6, 2015
4RXE
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BU of 4rxe by Molmil
T. Brucei Farnesyl Diphosphate Synthase Complexed with Bisphosphonate BPH-14
Descriptor: Farnesyl pyrophosphate synthase, MAGNESIUM ION, {[(3-methylpyridin-2-yl)amino]methanediyl}bis(phosphonic acid)
Authors:Cao, R, Liu, Y.-L, Oldfield, E.
Deposit date:2014-12-10
Release date:2015-04-15
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Farnesyl diphosphate synthase inhibitors with unique ligand-binding geometries.
ACS Med Chem Lett, 6, 2015
4RXC
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BU of 4rxc by Molmil
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
2EWG
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BU of 2ewg by Molmil
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
2I19
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BU of 2i19 by Molmil
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
3TH8
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BU of 3th8 by Molmil
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
3DYH
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BU of 3dyh by Molmil
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
3DYF
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BU of 3dyf by Molmil
T. Brucei Farnesyl Diphosphate Synthase Complexed with Bisphosphonate BPH-461 and Isopentyl Diphosphate
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, 3-FLUORO-1-(2-HYDROXY-2,2-DIPHOSPHONOETHYL)PYRIDINIUM, ACETATE 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 (2.65 Å)
Cite:Lipophilic bisphosphonates as dual farnesyl/geranylgeranyl diphosphate synthase inhibitors: an X-ray and NMR investigation.
J.Am.Chem.Soc., 131, 2009
3DYG
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BU of 3dyg by Molmil
T. Brucei Farnesyl Diphosphate Synthase Complexed with Bisphosphonate BPH-461
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, 3-FLUORO-1-(2-HYDROXY-2,2-DIPHOSPHONOETHYL)PYRIDINIUM, ACETATE ION, ...
Authors:Cao, R, Gao, Y, Robinson, H, Goddard, A, Oldfield, E.
Deposit date:2008-07-27
Release date:2009-05-05
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.1 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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