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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
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
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
5XYZ
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THE STRUCTURE OF HUMAN BTK KINASE DOMAIN IN COMPLEX WITH A COVALENT INHIBITOR
Descriptor:Tyrosine-protein kinase BTK, N-[3-(5-{[(2-chloro-6-fluorophenyl)methyl]amino}-1H-1,2,4-triazol-3-yl)phenyl]propanamide
Authors:Wang, Y.L., Sun, Y.Z., Cao, R., Liu, D., Xie, Y.T., Li, L., Qi, X.B., Huang, N.
Deposit date:2017-07-11
Release date:2018-05-23
Method:X-RAY DIFFRACTION (2.64 Å)
Cite:In Silico Identification of a Novel Hinge-Binding Scaffold for Kinase Inhibitor Discovery.
J. Med. Chem., 60, 2017
5XYY
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THE STRUCTURE OF P38 ALPHA IN COMPLEX WITH A TRIAZOL INHIBITOR
Descriptor:Mitogen-activated protein kinase 14, 3-(5-{[(2-chloro-6-fluorophenyl)methyl]amino}-4H-1,2,4-triazol-3-yl)phenol
Authors:Wang, Y.L., Sun, Y.Z., Cao, R., Liu, D., Li, L., Qi, X.B., Huang, N.
Deposit date:2017-07-11
Release date:2018-01-17
Last modified:2018-05-23
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:In Silico Identification of a Novel Hinge-Binding Scaffold for Kinase Inhibitor Discovery.
J. Med. Chem., 60, 2017
5XYX
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THE STRUCTURE OF P38 ALPHA IN COMPLEX WITH A TRIAZOL INHIBITOR
Descriptor:Mitogen-activated protein kinase 14, N-(2-chloro-6-fluorobenzyl)-5-(furan-2-yl)-2H-1,2,4-triazol-3-amine
Authors:Wang, Y.L., Sun, Y.Z., Cao, R., Liu, D., Li, L., Qi, X.B., Huang, N.
Deposit date:2017-07-11
Release date:2018-01-17
Last modified:2018-05-23
Method:X-RAY DIFFRACTION (2.61 Å)
Cite:In Silico Identification of a Novel Hinge-Binding Scaffold for Kinase Inhibitor Discovery.
J. Med. Chem., 60, 2017
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
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
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
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
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
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
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
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
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
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
5AEL
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T. BRUCEI FARNESYL DIPHOSPHATE SYNTHASE COMPLEXED WITH BISPHOSPHONATE BPH-597
Descriptor:FARNESYL PYROPHOSPHATE SYNTHASE, {2-[3-(hex-1-yn-1-yl)pyridinium-1-yl]ethane-1,1-diyl}bis(phosphonate), MAGNESIUM ION
Authors:Yang, G., Oldfield, E., No, J.H.
Deposit date:2014-12-26
Release date:2015-10-28
Last modified:2019-02-06
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Inhibition of Trypanosoma Brucei Cell Growth by Lipophilic Bisphosphonates: An in Vitro and in Vivo Investigation.
Antimicrob.Agents Chemother., 59, 2015
4RYP
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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
Method:X-RAY DIFFRACTION (2.21 Å)
Cite:Farnesyl diphosphate synthase inhibitors with unique ligand-binding geometries.
ACS Med Chem Lett, 6, 2015
4RXE
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T. BRUCEI FARNESYL DIPHOSPHATE SYNTHASE COMPLEXED WITH BISPHOSPHONATE BPH-14
Descriptor:Farnesyl pyrophosphate synthase, {[(3-methylpyridin-2-yl)amino]methanediyl}bis(phosphonic acid), MAGNESIUM ION
Authors:Cao, R., Liu, Y.-L., Oldfield, E.
Deposit date:2014-12-10
Release date:2015-04-15
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Farnesyl diphosphate synthase inhibitors with unique ligand-binding geometries.
ACS Med Chem Lett, 6, 2015
4RXD
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T. BRUCEI FARNESYL DIPHOSPHATE SYNTHASE COMPLEXED WITH RISEDRONATE
Descriptor:Farnesyl pyrophosphate synthase, MAGNESIUM ION, 1-HYDROXY-2-(3-PYRIDINYL)ETHYLIDENE BIS-PHOSPHONIC ACID
Authors:Cao, R., Liu, Y.-L., Oldfield, E.
Deposit date:2014-12-10
Release date:2015-04-15
Last modified:2017-10-04
Method:X-RAY DIFFRACTION (2 Å)
Cite:Farnesyl diphosphate synthase inhibitors with unique ligand-binding geometries.
ACS Med Chem Lett, 6, 2015
4RXC
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T. BRUCEI FARNESYL DIPHOSPHATE SYNTHASE COMPLEXED WITH HOMORISEDRONATE BPH-6
Descriptor:Farnesyl pyrophosphate synthase, [1-hydroxy-3-(pyridin-3-yl)propane-1,1-diyl]bis(phosphonic acid), MAGNESIUM ION
Authors:Cao, R., Liu, Y.-L., Oldfield, E.
Deposit date:2014-12-09
Release date:2015-04-15
Method:X-RAY DIFFRACTION (2.31 Å)
Cite:Farnesyl diphosphate synthase inhibitors with unique ligand-binding geometries.
ACS Med Chem Lett, 6, 2015
4RXA
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CRYSTAL STRUCTURE OF HUMAN FARNESYL DIPHOSPHATE SYNTHASE IN COMPLEX WITH BPH-1358
Descriptor:Farnesyl pyrophosphate synthase, N,N'-bis[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]biphenyl-4,4'-dicarboxamide, PHOSPHATE ION
Authors:Liu, Y.-L., Cao, R., Wang, Y., Oldfield, E.
Deposit date:2014-12-09
Release date:2015-04-15
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Farnesyl diphosphate synthase inhibitors with unique ligand-binding geometries.
ACS Med Chem Lett, 6, 2015
4H8E
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STRUCTURE OF S. AUREUS UNDECAPRENYL DIPHOSPHATE SYNTHASE IN COMPLEX WITH FPP AND SULFATE
Descriptor:Undecaprenyl pyrophosphate synthase, MAGNESIUM ION, FARNESYL DIPHOSPHATE, ...
Authors:Zhu, W., Oldfield, E.
Deposit date:2012-09-22
Release date:2012-12-19
Last modified:2013-01-16
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:Antibacterial drug leads targeting isoprenoid biosynthesis.
Proc.Natl.Acad.Sci.USA, 110, 2013
4H3C
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STRUCTURE OF E. COLI UNDECAPRENYL DIPHOSPHATE SYNTHASE IN COMPLEX WITH BPH-987
Descriptor:Undecaprenyl pyrophosphate synthase, (2Z)-4-[3-(decyloxy)phenyl]-2-hydroxy-4-oxobut-2-enoic acid
Authors:Zhu, W., Oldfield, E.
Deposit date:2012-09-13
Release date:2012-12-19
Last modified:2013-01-16
Method:X-RAY DIFFRACTION (1.93 Å)
Cite:Antibacterial drug leads targeting isoprenoid biosynthesis.
Proc.Natl.Acad.Sci.USA, 110, 2013
4H3A
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STRUCTURE OF E. COLI UNDECAPRENYL DIPHOSPHATE SYNTHASE IN COMPLEX WITH BPH-1330
Descriptor:Undecaprenyl pyrophosphate synthase, (2Z)-2-hydroxy-4-[4-(octyloxy)phenyl]-4-oxobut-2-enoic acid
Authors:Zhu, W., Oldfield, E.
Deposit date:2012-09-13
Release date:2012-12-19
Last modified:2013-01-16
Method:X-RAY DIFFRACTION (1.98 Å)
Cite:Antibacterial drug leads targeting isoprenoid biosynthesis.
Proc.Natl.Acad.Sci.USA, 110, 2013