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2P1C
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T. BRUCEI FARNESYL DIPHOSPHATE SYNTHASE COMPLEXED WITH BISPHOSPHONATE BPH-210
Descriptor:Farnesyl pyrophosphate synthase, MAGNESIUM ION, ACETATE ION, ...
Authors:Cao, R., Gao, Y., Oldfield, E.
Deposit date:2007-03-04
Release date:2008-03-04
Last modified:2011-07-13
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
2Z7H
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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:2011-07-13
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
5KPN
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STRUCTURE OF HUMAN PARP1 CATALYTIC DOMAIN BOUND TO A QUINAZOLINE-2,4(1H,3H)-DIONE INHIBITOR
Descriptor:Poly [ADP-ribose] polymerase 1, 1-[[4-fluoranyl-3-(3-oxidanylidene-4-propyl-piperazin-1-yl)carbonyl-phenyl]methyl]quinazoline-2,4-dione
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
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
5KPO
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STRUCTURE OF HUMAN PARP1 CATALYTIC DOMAIN BOUND TO A QUINAZOLINE-2,4(1H,3H)-DIONE INHIBITOR
Descriptor:Poly [ADP-ribose] polymerase 1, 1-[[3-(4-ethyl-3-oxidanylidene-piperazin-1-yl)carbonyl-4-fluoranyl-phenyl]methyl]quinazoline-2,4-dione
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
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
5KPP
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STRUCTURE OF HUMAN PARP1 CATALYTIC DOMAIN BOUND TO A QUINAZOLINE-2,4(1H,3H)-DIONE INHIBITOR
Descriptor:Poly [ADP-ribose] polymerase 1, 1-[[4-fluoranyl-3-[(3R)-3-methyl-4-[2,2,2-tris(fluoranyl)ethyl]piperazin-1-yl]carbonyl-phenyl]methyl]quinazoline-2,4-dione
Authors:Cao, R., Wang, Y.L., Zhou, J., Huang, N., Xu, B.L.
Deposit date:2016-07-05
Release date:2016-11-30
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
5KPQ
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STRUCTURE OF HUMAN PARP1 CATALYTIC DOMAIN BOUND TO A QUINAZOLINE-2,4(1H,3H)-DIONE INHIBITOR
Descriptor:Poly [ADP-ribose] polymerase 1, 1-[[4-fluoranyl-3-[(3R)-3-methyl-4-propyl-piperazin-1-yl]carbonyl-phenyl]methyl]quinazoline-2,4-dione
Authors:Cao, R., Wang, Y.L., Zhou, J., Huang, N., Xu, B.L.
Deposit date:2016-07-05
Release date:2016-12-14
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
5WRQ
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STRUCTURE OF HUMAN PARP1 CATALYTIC DOMAIN BOUND TO A QUINAZOLINE-2,4(1H,3H)-DIONE INHIBITOR
Descriptor:Poly [ADP-ribose] polymerase 1, 5-[[2,4-bis(oxidanylidene)quinazolin-1-yl]methyl]-2-fluoranyl-N-[(3R)-1-(3-methylbutyl)pyrrolidin-3-yl]benzamide
Authors:Cao, R., Wang, Y.L., Zhou, J., Huang, N., Xu, B.L.
Deposit date:2016-12-03
Release date:2017-01-25
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
5WRY
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STRUCTURE OF HUMAN PARP1 CATALYTIC DOMAIN BOUND TO A QUINAZOLINE-2,4(1H,3H)-DIONE INHIBITOR
Descriptor:Poly [ADP-ribose] polymerase 1, N-[(3R)-1-(cyclopropylmethyl)pyrrolidin-3-yl]-5-[(2,4-dioxo-3,4-dihydroquinazolin-1(2H)-yl)methyl]-2-fluorobenzamide
Authors:Cao, R., Wang, Y.L., Zhou, J., Huang, N., Xu, B.L.
Deposit date:2016-12-04
Release date:2017-01-25
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
5WRZ
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STRUCTURE OF HUMAN PARP1 CATALYTIC DOMAIN BOUND TO A PHTHALAZINONE INHIBITOR
Descriptor:Poly [ADP-ribose] polymerase 1, 7-fluoranyl-4-[[(3R)-pyrrolidin-3-yl]methoxy]-2H-phthalazin-1-one
Authors:Cao, R., Wang, Y.L., Zhou, J., Huang, N., Xu, B.L.
Deposit date:2016-12-04
Release date:2017-01-25
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Structure of human PARP1 catalytic domain bound to a phthalazinone inhibitor
To Be Published
5WS0
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STRUCTURE OF HUMAN PARP1 CATALYTIC DOMAIN BOUND TO A BENZOIMIDAZOLE INHIBITOR
Descriptor:Poly [ADP-ribose] polymerase 1, 2-piperazin-1-ylcarbonyl-1H-benzimidazole-4-carboxamide
Authors:Cao, R., Wang, Y.L., Zhou, J., Huang, N., Xu, B.L.
Deposit date:2016-12-04
Release date:2017-01-25
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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STRUCTURE OF HUMAN PARP1 CATALYTIC DOMAIN BOUND TO A BENZOIMIDAZOLE INHIBITOR
Descriptor:Poly [ADP-ribose] polymerase 1, 2-[(3R)-3-azanylpyrrolidin-1-yl]carbonyl-1H-benzimidazole-4-carboxamide
Authors:Cao, R., Wang, Y.L., Zhou, J., Huang, N., Xu, B.L.
Deposit date:2016-12-04
Release date:2017-01-25
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structure of human PARP1 catalytic domain bound to a benzoimidazole inhibitor
To Be Published
5WTC
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STRUCTURE OF HUMAN PARP1 CATALYTIC DOMAIN BOUND TO A QUINAZOLINE-2,4(1H,3H)-DIONE INHIBITOR
Descriptor:Poly [ADP-ribose] polymerase 1, 1-[[4-fluoranyl-3-[4-[2,2,2-tris(fluoranyl)ethyl]piperazin-1-yl]carbonyl-phenyl]methyl]quinazoline-2,4-dione
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
5YF0
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CRYSTAL STRUCTURE OF CARNMT1 BOUND TO SAM
Descriptor:Carnosine N-methyltransferase, 1,2-ETHANEDIOL, ACETATE ION, ...
Authors:Cao, R., Zhang, X., Li, H.
Deposit date:2017-09-20
Release date:2018-08-01
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Molecular basis for histidine N1 position-specific methylation by CARNMT1.
Cell Res., 28, 2018
5YF1
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CRYSTAL STRUCTURE OF CARNMT1 BOUND TO CARNOSINE AND SFG
Descriptor:Carnosine N-methyltransferase, SINEFUNGIN, (2~{S})-2-(3-azanylpropanoylamino)-3-(1~{H}-imidazol-4-yl)propanoic acid, ...
Authors:Cao, R., Li, H.
Deposit date:2017-09-20
Release date:2018-08-01
Method:X-RAY DIFFRACTION (2.399 Å)
Cite:Molecular basis for histidine N1 position-specific methylation by CARNMT1.
Cell Res., 28, 2018
5YF2
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CRYSTAL STRUCTURE OF CARNMT1 BOUND TO ANSERINE AND SAH
Descriptor:Carnosine N-methyltransferase, S-ADENOSYL-L-HOMOCYSTEINE, (2~{S})-2-(3-azanylpropanoylamino)-3-(3-methylimidazol-4-yl)propanoic acid, ...
Authors:Cao, R., Li, H.
Deposit date:2017-09-20
Release date:2018-08-01
Method:X-RAY DIFFRACTION (2.802 Å)
Cite:Molecular basis for histidine N1 position-specific methylation by CARNMT1.
Cell Res., 28, 2018
3TH8
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STRUCTURE OF E. COLI UNDECAPRENYL DIPHOSPHATE SYNTHASE COMPLEXED WITH BPH-1063
Descriptor:Undecaprenyl pyrophosphate synthase, (2Z)-4-({3-[3-(hexyloxy)phenyl]propyl}amino)-2-hydroxy-4-oxobut-2-enoic acid
Authors:Cao, R., Zhu, W., Zhang, Y., Oldfield, E.
Deposit date:2011-08-18
Release date:2012-07-04
Last modified:2018-01-31
Method:X-RAY DIFFRACTION (2.114 Å)
Cite:HIV-1 Integrase Inhibitor-Inspired Antibacterials Targeting Isoprenoid Biosynthesis.
ACS Med Chem Lett, 3, 2012
2EWG
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T. BRUCEI FARNESYL DIPHOSPHATE SYNTHASE COMPLEXED WITH MINODRONATE
Descriptor:farnesyl pyrophosphate synthase, MAGNESIUM ION, (1-HYDROXY-2-IMIDAZO[1,2-A]PYRIDIN-3-YLETHANE-1,1-DIYL)BIS(PHOSPHONIC ACID), ...
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:2017-10-18
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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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:2011-07-13
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
2OGD
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T. BRUCEI FARNESYL DIPHOSPHATE SYNTHASE COMPLEXED WITH BISPHOSPHONATE BPH-527
Descriptor:Farnesyl pyrophosphate synthase, ACETATE ION, MAGNESIUM ION, ...
Authors:Cao, R., Gao, Y., Robinson, H., Goddard, A., Oldfield, E.
Deposit date:2007-01-05
Release date:2007-10-02
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:Bisphosphonates: Teaching Old Drugs with New Tricks
TO BE PUBLISHED
2OPM
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HUMAN FARNESYL DIPHOSPHATE SYNTHASE COMPLEXED WITH BISPHOSPHONATE BPH-461
Descriptor:Farnesyl pyrophosphate synthetase (FPP synthetase) (FPS) (Farnesyl diphosphate synthetase) [Includes: Dimethylallyltranstransferase (EC 2.5.1.1); Geranyltranstransferase (EC 2.5.1.10)], PHOSPHATE ION, MAGNESIUM ION, ...
Authors:Cao, R., Gao, Y.G., Robinson, H., Goddard, A.
Deposit date:2007-01-29
Release date:2007-12-11
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Lipophilic bisphosphonates as dual farnesyl/geranylgeranyl diphosphate synthase inhibitors: an X-ray and NMR investigation.
J.Am.Chem.Soc., 131, 2009
2OPN
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HUMAN FARNESYL DIPHOSPHATE SYNTHASE COMPLEXED WITH BISPHOSPHONATE BPH-527
Descriptor:Farnesyl pyrophosphate synthetase (FPP synthetase) (FPS) (Farnesyl diphosphate synthetase) [Includes: Dimethylallyltranstransferase (EC 2.5.1.1); Geranyltranstransferase (EC 2.5.1.10)], MAGNESIUM ION, PHOSPHATE ION, ...
Authors:Cao, R., Gao, Y.G., Robinson, H., Goddard, A., Oldfield, E.
Deposit date:2007-01-29
Release date:2007-10-02
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Bisphosphonates: Teaching Old Drugs with New Tricks
To be Published
3DYF
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T. BRUCEI FARNESYL DIPHOSPHATE SYNTHASE COMPLEXED WITH BISPHOSPHONATE BPH-461 AND ISOPENTYL DIPHOSPHATE
Descriptor:FARNESYL PYROPHOSPHATE SYNTHASE, MAGNESIUM ION, 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:2011-07-13
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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T. BRUCEI FARNESYL DIPHOSPHATE SYNTHASE COMPLEXED WITH BISPHOSPHONATE BPH-461
Descriptor:FARNESYL PYROPHOSPHATE SYNTHASE, MAGNESIUM ION, 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:2011-07-13
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
3DYH
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T. BRUCEI FARNESYL DIPHOSPHATE SYNTHASE COMPLEXED WITH BISPHOSPHONATE BPH-721
Descriptor:Farnesyl pyrophosphate synthase, MAGNESIUM ION, 3-butoxy-1-(2,2-diphosphonoethyl)pyridinium
Authors:Cao, R., Gao, Y., Robinson, H., Goddard, A., Oldfield, E.
Deposit date:2008-07-27
Release date:2009-05-05
Last modified:2011-07-13
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
3EFQ
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T. BRUCEI FARNESYL DIPHOSPHATE SYNTHASE COMPLEXED WITH BISPHOSPHONATE BPH-714
Descriptor:Farnesyl pyrophosphate synthase, MAGNESIUM ION, 1-(2,2-diphosphonoethyl)-3-(octyloxy)pyridinium
Authors:Cao, R., Gao, Y., Robinson, H., Oldfield, E.
Deposit date:2008-09-09
Release date:2009-05-05
Last modified:2011-07-13
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