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5I8P
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BU of 5i8p by Molmil
Crystal structure of LP_PLA2 in complex with novel inhibitor
Descriptor: 6-[1,1-bis(oxidanylidene)-1,4-thiazinan-4-yl]-4-[[4-[4-chloranyl-3-(trifluoromethyl)phenoxy]-3,5-bis(fluoranyl)phenyl]methoxy]-1-methyl-pyrimidin-2-one, Platelet-activating factor acetylhydrolase
Authors:Liu, Q.F, Xu, Y.C.
Deposit date:2016-02-19
Release date:2016-06-15
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.37 Å)
Cite:Structural and Thermodynamic Characterization of Protein-Ligand Interactions Formed between Lipoprotein-Associated Phospholipase A2 and Inhibitors
J.Med.Chem., 59, 2016
5I9I
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BU of 5i9i by Molmil
Crystal structure of LP_PLA2 in complex with Darapladib
Descriptor: N-[2-(diethylamino)ethyl]-2-{2-[(4-fluorobenzyl)sulfanyl]-4-oxo-4,5,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-1-yl}-N-{[ 4'-(trifluoromethyl)biphenyl-4-yl]methyl}acetamide, Platelet-activating factor acetylhydrolase, SULFATE ION
Authors:Liu, Q.F, Xu, Y.C.
Deposit date:2016-02-20
Release date:2016-06-15
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Structural and Thermodynamic Characterization of Protein-Ligand Interactions Formed between Lipoprotein-Associated Phospholipase A2 and Inhibitors
J.Med.Chem., 59, 2016
4NNT
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BU of 4nnt by Molmil
Crystal structure of FABP4 in complex with novel inhibitor
Descriptor: 2,4,6-tri(propan-2-yl)benzoic acid, Fatty acid-binding protein, adipocyte
Authors:Liu, Q.F, Chen, T.T, Xu, Y.C.
Deposit date:2013-11-19
Release date:2014-11-19
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (1.53 Å)
Cite:The complex structure of FABP4 with novel inhibitors
To be Published
4NNS
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BU of 4nns by Molmil
Crystal structure of FABP4 in complex with novel inhibitor
Descriptor: 2,4,6-tri(propan-2-yl)benzenesulfonic acid, Fatty acid-binding protein, adipocyte
Authors:Liu, Q.F, Chen, T.T, Xu, Y.C.
Deposit date:2013-11-19
Release date:2014-11-19
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (1.53 Å)
Cite:The complex structure of FABP4 with novel inhibitors
To be Published
4MXC
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BU of 4mxc by Molmil
Crystal structure of CMET in complex with novel inhibitor
Descriptor: Hepatocyte growth factor receptor, N-(3-fluoro-4-{[2-({3-[(methylsulfonyl)methyl]phenyl}amino)pyrimidin-4-yl]oxy}phenyl)-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
Authors:Liu, Q.F, Chen, T.T, Xu, Y.C.
Deposit date:2013-09-26
Release date:2014-10-15
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (1.632 Å)
Cite:Discovery of Anilinopyrimidines as Dual Inhibitors of c-Met and VEGFR-2: Synthesis, SAR, and Cellular Activity
ACS MED.CHEM.LETT., 5, 2014
5Y0G
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BU of 5y0g by Molmil
Crystal structure of human FABP4 complexed with ligand 4-Fluoro-3-((4-methoxynaphthalene)-1-sulfonamido) benzoic acid
Descriptor: 4-fluoranyl-3-[(4-methoxynaphthalen-1-yl)sulfonylamino]benzoic acid, Fatty acid-binding protein, adipocyte
Authors:Su, H.X, Liu, Q.F, Xu, Y.C.
Deposit date:2017-07-17
Release date:2018-06-06
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (1.542 Å)
Cite:From hit to lead: Structure-based discovery of naphthalene-1-sulfonamide derivatives as potent and selective inhibitors of fatty acid binding protein 4
Eur J Med Chem, 154, 2018
5Y0X
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BU of 5y0x by Molmil
Crystal structure of human FABP4 complexed with ligand 2-fluoro-3-((4-methoxynaphthalene)-1-sulfonamido)benzoic acid
Descriptor: 2-fluoranyl-3-[(4-methoxynaphthalen-1-yl)sulfonylamino]benzoic acid, Fatty acid-binding protein, adipocyte
Authors:Su, H.X, Liu, Q.F, Xu, Y.C.
Deposit date:2017-07-19
Release date:2018-06-06
Last modified:2024-03-27
Method:X-RAY DIFFRACTION (1.604 Å)
Cite:From hit to lead: Structure-based discovery of naphthalene-1-sulfonamide derivatives as potent and selective inhibitors of fatty acid binding protein 4
Eur J Med Chem, 154, 2018
5Y13
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BU of 5y13 by Molmil
Crystal structure of human FABP4 complexed with ligand 5-((4-bromonaphthalene)-1-sulfonamido)pentanoic acid
Descriptor: 5-[(4-bromanylnaphthalen-1-yl)sulfonylamino]pentanoic acid, Fatty acid-binding protein, adipocyte
Authors:Su, H.X, Liu, Q.F, Xu, Y.C.
Deposit date:2017-07-19
Release date:2018-06-06
Last modified:2024-03-27
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:From hit to lead: Structure-based discovery of naphthalene-1-sulfonamide derivatives as potent and selective inhibitors of fatty acid binding protein 4
Eur J Med Chem, 154, 2018
5Y0F
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BU of 5y0f by Molmil
Crystal structure of human FABP4 complexed with ligand 2-fluoro-5-((4-methoxynaphthalene)-1-sulfonamido) benzoic acid
Descriptor: 2-fluoranyl-5-[(4-methoxynaphthalen-1-yl)sulfonylamino]benzoic acid, Fatty acid-binding protein, adipocyte
Authors:Su, H.X, Liu, Q.F, Xu, Y.C.
Deposit date:2017-07-17
Release date:2018-06-06
Last modified:2024-03-27
Method:X-RAY DIFFRACTION (1.54 Å)
Cite:From hit to lead: Structure-based discovery of naphthalene-1-sulfonamide derivatives as potent and selective inhibitors of fatty acid binding protein 4
Eur J Med Chem, 154, 2018
5Y12
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BU of 5y12 by Molmil
Crystal structure of human FABP4 complexed with ligand 5-((4-methoxynaphthalene)-1-sulfonamido)pentanoic acid
Descriptor: 5-[(4-methoxynaphthalen-1-yl)sulfonylamino]pentanoic acid, Fatty acid-binding protein, adipocyte
Authors:Su, H.X, Liu, Q.F, Xu, Y.C.
Deposit date:2017-07-19
Release date:2018-06-06
Last modified:2024-03-27
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:From hit to lead: Structure-based discovery of naphthalene-1-sulfonamide derivatives as potent and selective inhibitors of fatty acid binding protein 4
Eur J Med Chem, 154, 2018
4ZSA
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BU of 4zsa by Molmil
Crystal structure of FGFR1 kinase domain in complex with 7n
Descriptor: 4-(4-ethylpiperazin-1-yl)-N-[6-(3-methoxyphenyl)-2H-indazol-3-yl]benzamide, Fibroblast growth factor receptor 1
Authors:Liu, Q.F, Xu, Y.C.
Deposit date:2015-05-13
Release date:2015-06-17
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2 Å)
Cite:Design, synthesis and biological evaluation of novel FGFR inhibitors bearing an indazole scaffold.
Org.Biomol.Chem., 13, 2015
4GG5
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BU of 4gg5 by Molmil
Crystal structure of CMET in complex with novel inhibitor
Descriptor: 3-(4-methylpiperazin-1-yl)-N-(3-nitrobenzyl)-7-(trifluoromethyl)quinolin-5-amine, Hepatocyte growth factor receptor
Authors:Liu, Q.F, Chen, T.T, Xu, Y.C.
Deposit date:2012-08-05
Release date:2012-10-03
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.423 Å)
Cite:Multisubstituted quinoxalines and pyrido[2,3-d]pyrimidines: Synthesis and SAR study as tyrosine kinase c-Met inhibitors.
Bioorg.Med.Chem.Lett., 22, 2012
4GG7
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BU of 4gg7 by Molmil
Crystal structure of cMET in complex with novel inhibitor
Descriptor: Hepatocyte growth factor receptor, N-(3-nitrobenzyl)-6-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]-2-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-amine
Authors:Liu, Q.F, Chen, T.T, Xu, Y.C.
Deposit date:2012-08-06
Release date:2012-10-03
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.27 Å)
Cite:Multisubstituted quinoxalines and pyrido[2,3-d]pyrimidines: Synthesis and SAR study as tyrosine kinase c-Met inhibitors.
Bioorg.Med.Chem.Lett., 22, 2012
4HHY
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BU of 4hhy by Molmil
Crystal structure of PARP catalytic domain in complex with novel inhibitors
Descriptor: (9aR)-1-[(1-{2-fluoro-5-[(4-oxo-3,4-dihydrophthalazin-1-yl)methyl]benzoyl}piperidin-4-yl)carbonyl]-1,2,3,8,9,9a-hexahydro-7H-benzo[de][1,7]naphthyridin-7-one, DI(HYDROXYETHYL)ETHER, Poly [ADP-ribose] polymerase 1, ...
Authors:Liu, Q.F, Chen, T.T, Xu, Y.C.
Deposit date:2012-10-10
Release date:2013-03-27
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.3637 Å)
Cite:Design, Synthesis, and Biological Evaluation of a Series of Benzo[de][1,7]naphthyridin-7(8H)-ones Bearing a Functionalized Longer Chain Appendage as Novel PARP1 Inhibitors.
J.Med.Chem., 56, 2013
4HHZ
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BU of 4hhz by Molmil
Crystal structure of PARP catalytic domain in complex with novel inhibitors
Descriptor: N-{(2S)-1-[4-(4-fluorophenyl)-3,6-dihydropyridin-1(2H)-yl]-1-oxopropan-2-yl}-2-[(9aR)-7-oxo-2,3,7,8,9,9a-hexahydro-1H-benzo[de][1,7]naphthyridin-1-yl]acetamide, Poly [ADP-ribose] polymerase 1, SULFATE ION
Authors:Liu, Q.F, Chen, T.T, Xu, Y.C.
Deposit date:2012-10-10
Release date:2013-03-27
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.7199 Å)
Cite:Design, Synthesis, and Biological Evaluation of a Series of Benzo[de][1,7]naphthyridin-7(8H)-ones Bearing a Functionalized Longer Chain Appendage as Novel PARP1 Inhibitors.
J.Med.Chem., 56, 2013
7D9O
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BU of 7d9o by Molmil
Crystal Structure of Recombinant Human Acetylcholinesterase in Complex with Compound 2
Descriptor: (2R)-2-[[4-fluoranyl-1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, Acetylcholinesterase
Authors:Liu, Q.F, Yin, W.C.
Deposit date:2020-10-14
Release date:2021-08-25
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.45 Å)
Cite:Kinetics-Driven Drug Design Strategy for Next-Generation Acetylcholinesterase Inhibitors to Clinical Candidate.
J.Med.Chem., 64, 2021
7D9Q
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BU of 7d9q by Molmil
Crystal Structure of Recombinant Human Acetylcholinesterase in Complex with Compound 7
Descriptor: (2S)-2-[[4-fluoranyl-1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, Acetylcholinesterase
Authors:Liu, Q.F, Yin, W.C.
Deposit date:2020-10-14
Release date:2021-08-25
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.66 Å)
Cite:Kinetics-Driven Drug Design Strategy for Next-Generation Acetylcholinesterase Inhibitors to Clinical Candidate.
J.Med.Chem., 64, 2021
7D9P
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BU of 7d9p by Molmil
Crystal Structure of Recombinant Human Acetylcholinesterase in Complex with Compound 12
Descriptor: (2S)-2-[[4-fluoranyl-1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, Acetylcholinesterase
Authors:Liu, Q.F, Yin, W.C.
Deposit date:2020-10-14
Release date:2021-08-25
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.85 Å)
Cite:Kinetics-Driven Drug Design Strategy for Next-Generation Acetylcholinesterase Inhibitors to Clinical Candidate.
J.Med.Chem., 64, 2021
5HTI
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BU of 5hti by Molmil
Crystal structure of c-Met kinase domain in complex with LXM108
Descriptor: Hepatocyte growth factor receptor, N-[3-fluoro-4-({7-[2-(morpholin-4-yl)ethoxy]-1,6-naphthyridin-4-yl}oxy)phenyl]-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
Authors:Liu, Q.F, Xu, Y.C.
Deposit date:2016-01-26
Release date:2017-02-01
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (1.66 Å)
Cite:Crystal structure of c-Met kinase domain in complex with LXM108
to be published
7EZM
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BU of 7ezm by Molmil
Cryo-EM structure of an activated Cholecystokinin A receptor (CCKAR)-Gq complex
Descriptor: Cholecystokinin receptor type A, Cholecystokinin-8, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ...
Authors:Liu, Q.F, Yang, D.H, Zhuang, Y.W, Croll, T.I, Cai, X.Q, Duan, J, Dai, A.T, Yin, W.C, Ye, C.Y, Zhou, F.L, Wu, B.L, Zhao, Q, Xu, H.E, Wang, M.W, Jiang, Y.
Deposit date:2021-06-01
Release date:2021-08-25
Last modified:2022-06-29
Method:ELECTRON MICROSCOPY (2.9 Å)
Cite:Ligand recognition and G-protein coupling selectivity of cholecystokinin A receptor
Nat.Chem.Biol., 17, 2021
7EZK
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BU of 7ezk by Molmil
Cryo-EM structure of an activated Cholecystokinin A receptor (CCKAR)-Gs complex
Descriptor: Chimera of Guanine nucleotide-binding protein G(i) subunit alpha-1 and Guanine nucleotide-binding protein G(s) subunit alpha isoforms short, Cholecystokinin receptor type A, Cholecystokinin-8, ...
Authors:Liu, Q.F, Yang, D.H, Zhuang, Y.W, Croll, T.I, Cai, X.Q, Duan, J, Dai, A.T, Yin, W.C, Ye, C.Y, Zhou, F.L, Wu, B.L, Zhao, Q, Xu, H.E, Wang, M.W, Jiang, Y.
Deposit date:2021-06-01
Release date:2021-08-25
Last modified:2022-06-29
Method:ELECTRON MICROSCOPY (3.1 Å)
Cite:Ligand recognition and G-protein coupling selectivity of cholecystokinin A receptor
Nat.Chem.Biol., 17, 2021
7EZH
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BU of 7ezh by Molmil
Cryo-EM structure of an activated Cholecystokinin A receptor (CCKAR)-Gi complex
Descriptor: Cholecystokinin receptor type A, Cholecystokinin-8, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ...
Authors:Liu, Q.F, Yang, D.H, Zhuang, Y.W, Croll, T.I, Cai, X.Q, Duan, J, Dai, A.T, Yin, W.C, Ye, C.Y, Zhou, F.L, Wu, B.L, Zhao, Q, Xu, H.E, Wang, M.W, Jiang, Y.
Deposit date:2021-06-01
Release date:2021-08-25
Last modified:2022-06-29
Method:ELECTRON MICROSCOPY (3.2 Å)
Cite:Ligand recognition and G-protein coupling selectivity of cholecystokinin A receptor
Nat.Chem.Biol., 17, 2021
5YE9
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BU of 5ye9 by Molmil
The crystal structure of Lp-PLA2 in complex with a novel inhibitor
Descriptor: N-[4-[(3-cyano-4-naphthalen-2-yloxy-phenyl)sulfamoyl]phenyl]ethanamide, Platelet-activating factor acetylhydrolase, SULFATE ION
Authors:Liu, Q.F, Xu, Y.C.
Deposit date:2017-09-15
Release date:2018-07-25
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (1.876 Å)
Cite:Structure-Guided Discovery of Novel, Potent, and Orally Bioavailable Inhibitors of Lipoprotein-Associated Phospholipase A2.
J. Med. Chem., 60, 2017
5YE7
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BU of 5ye7 by Molmil
The crystal structure of Lp-PLA2 in complex with a novel inhibitor
Descriptor: N-[4-[(4-naphthalen-2-yloxyphenyl)sulfamoyl]phenyl]ethanamide, Platelet-activating factor acetylhydrolase, SULFATE ION
Authors:Liu, Q.F, Xu, Y.C.
Deposit date:2017-09-15
Release date:2018-07-25
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.312 Å)
Cite:Structure-Guided Discovery of Novel, Potent, and Orally Bioavailable Inhibitors of Lipoprotein-Associated Phospholipase A2.
J. Med. Chem., 60, 2017
5YE8
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BU of 5ye8 by Molmil
The crystal structure of Lp-PLA2 in complex with a novel inhibitor
Descriptor: N-[3,4-bis(fluoranyl)phenyl]methanesulfonamide, Platelet-activating factor acetylhydrolase
Authors:Liu, Q.F, Xu, Y.C.
Deposit date:2017-09-15
Release date:2018-07-25
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (1.851 Å)
Cite:Structure-Guided Discovery of Novel, Potent, and Orally Bioavailable Inhibitors of Lipoprotein-Associated Phospholipase A2.
J. Med. Chem., 60, 2017

 

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