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5EK3
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BU of 5ek3 by Molmil
Crystal structure of the indoleamine 2,3-dioxygenagse 1 (IDO1) complexed with NLG919 analogue
Descriptor: (1~{R})-1-cyclohexyl-2-[(5~{S})-5~{H}-imidazo[1,5-b]isoindol-5-yl]ethanol, Indoleamine 2,3-dioxygenase 1, PROTOPORPHYRIN IX CONTAINING FE
Authors:Peng, Y.H, Wu, J.S, Wu, S.Y.
Deposit date:2015-11-03
Release date:2015-12-23
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.209 Å)
Cite:Important Hydrogen Bond Networks in Indoleamine 2,3-Dioxygenase 1 (IDO1) Inhibitor Design Revealed by Crystal Structures of Imidazoleisoindole Derivatives with IDO1
J.Med.Chem., 59, 2016
5EK2
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BU of 5ek2 by Molmil
Crystal structure of the indoleamine 2,3-dioxygenagse 1 (IDO1) complexed with NLG919 analogue
Descriptor: 1-cyclohexyl-2-[(5~{S})-6-fluoranyl-5~{H}-imidazo[1,5-b]isoindol-5-yl]ethanone, Indoleamine 2,3-dioxygenase 1, PROTOPORPHYRIN IX CONTAINING FE
Authors:Peng, Y.H, Wu, J.S, Wu, S.Y.
Deposit date:2015-11-03
Release date:2015-12-23
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.68 Å)
Cite:Important Hydrogen Bond Networks in Indoleamine 2,3-Dioxygenase 1 (IDO1) Inhibitor Design Revealed by Crystal Structures of Imidazoleisoindole Derivatives with IDO1
J.Med.Chem., 59, 2016
3NOA
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BU of 3noa by Molmil
Crystal structure of human PPAR-gamma ligand binding domain complex with a potency improved agonist
Descriptor: (5-{3-[4-(biphenyl-4-ylcarbonyl)-2-propylphenoxy]propoxy}-1H-indol-1-yl)acetic acid, Peroxisome proliferator-activated receptor gamma
Authors:Peng, Y.H, Wu, J.S, Wu, S.Y.
Deposit date:2010-06-25
Release date:2011-06-29
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (1.98 Å)
Cite:Crystal structure of human PPAR-gamma ligand binding domain complex with a potency improved agonist
To be published
4JQ7
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BU of 4jq7 by Molmil
Crystal structure of EGFR kinase domain in complex with compound 2a
Descriptor: (2S)-2-[(5,6-diphenylfuro[2,3-d]pyrimidin-4-yl)amino]-2-phenylethanol, Epidermal growth factor receptor
Authors:Peng, Y.H, Wu, J.S.
Deposit date:2013-03-20
Release date:2013-06-19
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.73 Å)
Cite:Protein Kinase Inhibitor Design by Targeting the Asp-Phe-Gly (DFG) Motif: The Role of the DFG Motif in the Design of Epidermal Growth Factor Receptor Inhibitors
J.Med.Chem., 56, 2013
4JRV
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BU of 4jrv by Molmil
Crystal structure of EGFR kinase domain in complex with compound 4c
Descriptor: 4-(dimethylamino)-N-[3-(4-{[(1S)-2-hydroxy-1-phenylethyl]amino}-6-phenylfuro[2,3-d]pyrimidin-5-yl)phenyl]butanamide, Epidermal growth factor receptor
Authors:Peng, Y.H, Wu, J.S.
Deposit date:2013-03-22
Release date:2013-06-19
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Protein Kinase Inhibitor Design by Targeting the Asp-Phe-Gly (DFG) Motif: The Role of the DFG Motif in the Design of Epidermal Growth Factor Receptor Inhibitors
J.Med.Chem., 56, 2013
4JQ8
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BU of 4jq8 by Molmil
Crystal structure of EGFR kinase domain in complex with compound 4b
Descriptor: Epidermal growth factor receptor, N-[3-(4-{[(1S)-2-hydroxy-1-phenylethyl]amino}-6-phenylfuro[2,3-d]pyrimidin-5-yl)phenyl]-N~3~,N~3~-dimethyl-beta-alaninamide
Authors:Peng, Y.H, Wu, J.S.
Deposit date:2013-03-20
Release date:2013-06-19
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.83 Å)
Cite:Protein Kinase Inhibitor Design by Targeting the Asp-Phe-Gly (DFG) Motif: The Role of the DFG Motif in the Design of Epidermal Growth Factor Receptor Inhibitors
J.Med.Chem., 56, 2013
4JR3
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BU of 4jr3 by Molmil
Crystal structure of EGFR kinase domain in complex with compound 3g
Descriptor: Epidermal growth factor receptor, N-[3-(4-{[(1S)-2-hydroxy-1-phenylethyl]amino}-6-phenylfuro[2,3-d]pyrimidin-5-yl)phenyl]acetamide
Authors:Peng, Y.H, Wu, J.S.
Deposit date:2013-03-21
Release date:2013-06-19
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Protein Kinase Inhibitor Design by Targeting the Asp-Phe-Gly (DFG) Motif: The Role of the DFG Motif in the Design of Epidermal Growth Factor Receptor Inhibitors
J.Med.Chem., 56, 2013
6KOF
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BU of 6kof by Molmil
Crystal structure of indoleamine 2,3-dioxygenagse 1 (IDO1) in complex with compound 47
Descriptor: 1-(4-cyanophenyl)-3-[[3-(2-cyclopropylethynyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]thiourea, Indoleamine 2,3-dioxygenase 1, PROTOPORPHYRIN IX CONTAINING FE
Authors:Peng, Y.H, Wu, S.Y.
Deposit date:2019-08-09
Release date:2020-03-25
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.263 Å)
Cite:Unique Sulfur-Aromatic Interactions Contribute to the Binding of Potent Imidazothiazole Indoleamine 2,3-Dioxygenase Inhibitors.
J.Med.Chem., 63, 2020
6KW7
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BU of 6kw7 by Molmil
Crystal structure of indoleamine 2,3-dioxygenagse 1 (IDO1) in complex with compound 12
Descriptor: 3-(4-bromophenyl)imidazo[2,1-b][1,3]thiazole, Indoleamine 2,3-dioxygenase 1, PROTOPORPHYRIN IX CONTAINING FE
Authors:Peng, Y.H, Wu, S.Y.
Deposit date:2019-09-06
Release date:2020-03-25
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (3.02 Å)
Cite:Unique Sulfur-Aromatic Interactions Contribute to the Binding of Potent Imidazothiazole Indoleamine 2,3-Dioxygenase Inhibitors.
J.Med.Chem., 63, 2020
6KPS
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BU of 6kps by Molmil
Crystal structure of indoleamine 2,3-dioxygenagse 1 (IDO1) in complex with compound 36
Descriptor: 1-(4-cyanophenyl)-3-[[3-(2-cyclopropylethynyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]urea, Indoleamine 2,3-dioxygenase 1, PROTOPORPHYRIN IX CONTAINING FE
Authors:Peng, Y.H, Wu, S.Y.
Deposit date:2019-08-16
Release date:2020-03-25
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.249 Å)
Cite:Unique Sulfur-Aromatic Interactions Contribute to the Binding of Potent Imidazothiazole Indoleamine 2,3-Dioxygenase Inhibitors.
J.Med.Chem., 63, 2020
5EK4
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BU of 5ek4 by Molmil
Crystal structure of the indoleamine 2,3-dioxygenagse 1 (IDO1) complexed with NLG919 analogue
Descriptor: (1~{R})-1-cyclohexyl-2-[(5~{S})-6-fluoranyl-5~{H}-imidazo[1,5-b]isoindol-5-yl]ethanol, Indoleamine 2,3-dioxygenase 1, PROTOPORPHYRIN IX CONTAINING FE
Authors:Wu, S.Y, Peng, Y.H, Wu, J.S.
Deposit date:2015-11-03
Release date:2015-12-23
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.64 Å)
Cite:Important Hydrogen Bond Networks in Indoleamine 2,3-Dioxygenase 1 (IDO1) Inhibitor Design Revealed by Crystal Structures of Imidazoleisoindole Derivatives with IDO1
J.Med.Chem., 59, 2016
5ETW
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BU of 5etw by Molmil
Crystal structure of the indoleamine 2,3-dioxygenagse 1 (IDO1) complexed with NLG919 analogue
Descriptor: (1~{R})-1-cyclohexyl-2-pyrido[3,4-b]indol-9-yl-ethanol, Indoleamine 2,3-dioxygenase 1, PROTOPORPHYRIN IX CONTAINING FE
Authors:Wu, S.Y, Peng, Y.H, Wu, J.S.
Deposit date:2015-11-18
Release date:2016-02-10
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Important Hydrogen Bond Networks in Indoleamine 2,3-Dioxygenase 1 (IDO1) Inhibitor Design Revealed by Crystal Structures of Imidazoleisoindole Derivatives with IDO1.
J.Med.Chem., 59, 2016
2HWQ
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BU of 2hwq by Molmil
Structural basis for the structure-activity relationships of Peroxisome Proliferator-Activated Receptor agonists
Descriptor: Peroxisome proliferator-activated receptor gamma, [(1-{3-[(6-BENZOYL-1-PROPYL-2-NAPHTHYL)OXY]PROPYL}-1H-INDOL-5-YL)OXY]ACETIC ACID
Authors:Peng, Y.H, Lu, I.L, Mahindroo, N, Lin, C.H, Hsieh, H.P, Wu, S.Y.
Deposit date:2006-08-01
Release date:2007-08-07
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.97 Å)
Cite:Structural basis for the structure-activity relationships of peroxisome proliferator-activated receptor agonists
J.Med.Chem., 49, 2006
2HWR
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BU of 2hwr by Molmil
Structural basis for the structure-activity relationships of Peroxisome Proliferator-Activated Receptor agonists
Descriptor: 2-[(1-{3-[(6-BENZOYL-1-PROPYL-2-NAPHTHYL)OXY]PROPYL}-1H-INDOL-4-YL)OXY]-2-METHYLPROPANOIC ACID, Peroxisome proliferator-activated receptor gamma
Authors:Peng, Y.H, Lu, I.L, Mahindroo, N, Lin, C.H, Hsieh, H.P, Wu, S.Y.
Deposit date:2006-08-01
Release date:2007-08-07
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.34 Å)
Cite:Structural basis for the structure-activity relationships of peroxisome proliferator-activated receptor agonists
J.Med.Chem., 49, 2006
6JZ0
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BU of 6jz0 by Molmil
Crystal structure of EGFR kinase domain in complex with compound 78
Descriptor: E-4-(dimethylamino)-N-[3-[4-[[(1S)-2-oxidanyl-1-phenyl-ethyl]amino]-6-phenyl-furo[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide, Epidermal growth factor receptor
Authors:Peng, Y.H, Wu, J.S, Wu, S.Y.
Deposit date:2019-04-30
Release date:2019-12-04
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.86 Å)
Cite:Discovery of a Furanopyrimidine-Based Epidermal Growth Factor Receptor Inhibitor (DBPR112) as a Clinical Candidate for the Treatment of Non-Small Cell Lung Cancer.
J.Med.Chem., 62, 2019
2F4B
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BU of 2f4b by Molmil
Crystal structure of the ligand binding domain of human PPAR-gamma in complex with an agonist
Descriptor: (5-{3-[(6-BENZOYL-1-PROPYL-2-NAPHTHYL)OXY]PROPOXY}-1H-INDOL-1-YL)ACETIC ACID, Peroxisome proliferator-activated receptor gamma
Authors:Lu, I.L, Peng, Y.H, Mahindroo, N, Hsieh, H.P, Wu, S.Y.
Deposit date:2005-11-23
Release date:2006-02-14
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.07 Å)
Cite:Indol-1-yl Acetic Acids as Peroxisome Proliferator-Activated Receptor Agonists: Design, Synthesis, Structural Biology, and Molecular Docking Studies
J.Med.Chem., 49, 2006
2G0G
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BU of 2g0g by Molmil
Structure-based drug design of a novel family of PPAR partial agonists: virtual screening, x-ray crystallography and in vitro/in vivo biological activities
Descriptor: 3-FLUORO-N-[1-(4-FLUOROPHENYL)-3-(2-THIENYL)-1H-PYRAZOL-5-YL]BENZENESULFONAMIDE, Peroxisome proliferator-activated receptor gamma
Authors:Lu, I.L, Peng, Y.H, Huang, C.F, Lin, Y.T, Hsu, J.T.A, Wu, S.Y.
Deposit date:2006-02-13
Release date:2006-05-16
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.54 Å)
Cite:Structure-Based Drug Design of a Novel Family of PPARgamma Partial Agonists: Virtual Screening, X-ray Crystallography, and in Vitro/in Vivo Biological Activities
J.Med.Chem., 49, 2006
2G0H
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BU of 2g0h by Molmil
Structure-based drug design of a novel family of PPAR partial agonists: virtual screening, x-ray crystallography and in vitro/in vivo biological activities
Descriptor: N-[1-(4-FLUOROPHENYL)-3-(2-THIENYL)-1H-PYRAZOL-5-YL]-3,5-BIS(TRIFLUOROMETHYL)BENZENESULFONAMIDE, Peroxisome proliferator-activated receptor gamma
Authors:Lu, I.L, Peng, Y.H, Huang, C.F, Lin, Y.T, Hsu, J.T.A, Wu, S.Y.
Deposit date:2006-02-13
Release date:2006-05-16
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Structure-Based Drug Design of a Novel Family of PPARgamma Partial Agonists: Virtual Screening, X-ray Crystallography, and in Vitro/in Vivo Biological Activities
J.Med.Chem., 49, 2006
4JBO
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BU of 4jbo by Molmil
Novel Aurora kinase inhibitors reveal mechanisms of HURP in nucleation of centrosomal and kinetochore microtubules
Descriptor: 1-(4-{2-[(6-{4-[2-(dimethylamino)ethoxy]phenyl}furo[2,3-d]pyrimidin-4-yl)amino]ethyl}phenyl)-3-phenylurea, Aurora kinase A
Authors:Wu, J.S, Leou, J.S, Peng, Y.H, Hsueh, C.C, Hsieh, H.P, Wu, S.Y.
Deposit date:2013-02-20
Release date:2013-06-05
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (2.493 Å)
Cite:Aurora kinase inhibitors reveal mechanisms of HURP in nucleation of centrosomal and kinetochore microtubules.
Proc.Natl.Acad.Sci.USA, 110, 2013
4JBQ
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BU of 4jbq by Molmil
Novel Aurora kinase inhibitors reveal mechanisms of HURP in nucleation of centrosomal and kinetochore microtubules
Descriptor: Aurora Kinase A, CYCLOPROPANECARBOXYLIC ACID {4-[4-(4-METHYL-PIPERAZIN-1-YL)-6-(5-METHYL-2H-PYRAZOL-3-YLAMINO)-PYRIMIDIN-2-YLSULFANYL]-PHENYL}-AMIDE
Authors:Wu, J.S, Leou, J.S, Peng, Y.H, Hsueh, C.C, Hsieh, H.P, Wu, S.Y.
Deposit date:2013-02-20
Release date:2013-06-05
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Aurora kinase inhibitors reveal mechanisms of HURP in nucleation of centrosomal and kinetochore microtubules.
Proc.Natl.Acad.Sci.USA, 110, 2013
4JBP
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BU of 4jbp by Molmil
Novel Aurora kinase inhibitors reveal mechanisms of HURP in nucleation of centrosomal and kinetochore microtubules
Descriptor: 1-(4-{2-[(6-{4-[2-(4-hydroxypiperidin-1-yl)ethoxy]phenyl}furo[2,3-d]pyrimidin-4-yl)amino]ethyl}phenyl)-3-phenylurea, Aurora Kinase A
Authors:Wu, J.S, Leou, J.S, Peng, Y.H, Hsueh, C.C, Hsieh, H.P, Wu, S.Y.
Deposit date:2013-02-20
Release date:2013-06-05
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (2.45 Å)
Cite:Aurora kinase inhibitors reveal mechanisms of HURP in nucleation of centrosomal and kinetochore microtubules.
Proc.Natl.Acad.Sci.USA, 110, 2013
6KLA
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BU of 6kla by Molmil
Crystal structure of human c-KIT kinase domain in complex with compound 15a
Descriptor: Mast/stem cell growth factor receptor Kit, N-[6-(4-ethylpiperazin-1-yl)-2-methyl-pyrimidin-4-yl]-5-pyridin-4-yl-1,3-thiazol-2-amine
Authors:Wu, T.S, Peng, Y.H, Hsueh, C.C, Wu, S.Y.
Deposit date:2019-07-30
Release date:2019-11-27
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.109 Å)
Cite:Identification of a Multitargeted Tyrosine Kinase Inhibitor for the Treatment of Gastrointestinal Stromal Tumors and Acute Myeloid Leukemia.
J.Med.Chem., 62, 2019
7EHJ
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BU of 7ehj by Molmil
human MTHFD2 in complex with compound 21, cofactor and phosphate.
Descriptor: (2S)-2-[[4-[(4-azanyl-6-oxidanyl-pyrimidin-5-yl)carbamoylamino]phenyl]carbonylamino]pentanedioic acid, Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial, ...
Authors:Lee, L.C, Peng, Y.H, Wu, S.Y.
Deposit date:2021-03-29
Release date:2021-08-11
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.16 Å)
Cite:Xanthine Derivatives Reveal an Allosteric Binding Site in Methylenetetrahydrofolate Dehydrogenase 2 (MTHFD2).
J.Med.Chem., 64, 2021
7EHN
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BU of 7ehn by Molmil
Human MTHFD2 in complex with compound 21 and 9
Descriptor: (2S)-2-[[4-[(4-azanyl-6-oxidanyl-pyrimidin-5-yl)carbamoylamino]phenyl]carbonylamino]pentanedioic acid, 3-[4-[[1-[(4-chloranyl-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-bis(oxidanylidene)purin-8-yl]amino]-6-methyl-pyrimidin-2-yl]propanoic acid, Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, ...
Authors:Lee, L.C, Peng, Y.H, Wu, S.Y.
Deposit date:2021-03-30
Release date:2021-08-11
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Xanthine Derivatives Reveal an Allosteric Binding Site in Methylenetetrahydrofolate Dehydrogenase 2 (MTHFD2).
J.Med.Chem., 64, 2021
7EHM
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BU of 7ehm by Molmil
Human MTHFD2 in complex with compound 21 and 15
Descriptor: (2S)-2-[[4-[(4-azanyl-6-oxidanyl-pyrimidin-5-yl)carbamoylamino]phenyl]carbonylamino]pentanedioic acid, (2S)-2-[[4-[[1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-bis(oxidanylidene)purin-8-yl]amino]phenyl]carbonylamino]pentanedioic acid, Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, ...
Authors:Lee, L.C, Peng, Y.H, Wu, S.Y.
Deposit date:2021-03-30
Release date:2021-08-11
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.13 Å)
Cite:Xanthine Derivatives Reveal an Allosteric Binding Site in Methylenetetrahydrofolate Dehydrogenase 2 (MTHFD2).
J.Med.Chem., 64, 2021

 

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