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5H31
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BU of 5h31 by Molmil
Structural basis for dimerization of the death effector domains of Caspase-8
Descriptor: Caspase-8
Authors:Shen, C, Pei, J, Guo, X, Quan, J.
Deposit date:2016-10-19
Release date:2017-10-25
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (3.16953516 Å)
Cite:Structural basis for dimerization of the death effector domains of Caspase-8
To Be Published
5H33
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BU of 5h33 by Molmil
Structural basis for dimerization of the death effector domains of Caspase-8
Descriptor: Caspase-8
Authors:Shen, C, Pei, J, Guo, X, Quan, J.
Deposit date:2016-10-20
Release date:2017-10-25
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (3.600138 Å)
Cite:Structural basis for dimerization of the death effector domains of Caspase-8
To Be Published
4J7B
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BU of 4j7b by Molmil
Crystal structure of polo-like kinase 1
Descriptor: 205 kDa microtubule-associated protein, Polo-like kinase
Authors:Xu, J, Shen, C, Quan, J, Wang, T.
Deposit date:2013-02-13
Release date:2013-07-24
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Structural basis for the inhibition of Polo-like kinase 1
Nat.Struct.Mol.Biol., 20, 2013
3C7Q
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BU of 3c7q by Molmil
Structure of VEGFR2 kinase domain in complex with BIBF1120
Descriptor: SULFATE ION, Vascular endothelial growth factor receptor 2, methyl (3Z)-3-{[(4-{methyl[(4-methylpiperazin-1-yl)acetyl]amino}phenyl)amino](phenyl)methylidene}-2-oxo-2,3-dihydro-1H-indole-6-carboxylate
Authors:Hilberg, F, Roth, G.J, Krssak, M, Kautschitsch, S, Sommergruber, W, Tontsch-Grunt, U, Garin-Chesa, P, Bader, G, Zoephel, A, Quant, J, Heckel, A, Rettig, W.J.
Deposit date:2008-02-08
Release date:2008-12-23
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:BIBF 1120: triple angiokinase inhibitor with sustained receptor blockade and good antitumor efficacy.
Cancer Res., 68, 2008
6F7I
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BU of 6f7i by Molmil
human MALT1(329-728) IN COMPLEX WITH MLT-747
Descriptor: 1-[2-chloranyl-7-[(1~{S})-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-(5-chloranyl-6-pyrrolidin-1-ylcarbonyl-pyridin-3-yl)urea, GLYCEROL, MAGNESIUM ION, ...
Authors:Renatus, M, Renatus, M.
Deposit date:2017-12-09
Release date:2019-01-02
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (2.43 Å)
Cite:An allosteric MALT1 inhibitor is a molecular corrector rescuing function in an immunodeficient patient.
Nat. Chem. Biol., 15, 2019
6H4A
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BU of 6h4a by Molmil
Human MALT1(329-728) in complex with MLT-748
Descriptor: 1-[2-chloranyl-7-[(1~{R},2~{R})-1,2-dimethoxypropyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloranyl-6-(1,2,3-triazol-2-yl)pyridin-3-yl]urea, Mucosa-associated lymphoid tissue lymphoma translocation protein 1
Authors:Renatus, M, Renatus, M.
Deposit date:2018-07-20
Release date:2019-02-13
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:An allosteric MALT1 inhibitor is a molecular corrector rescuing function in an immunodeficient patient.
Nat. Chem. Biol., 15, 2019
4RS6
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BU of 4rs6 by Molmil
Crystal structure of the C domain of Polo like Kinase II in Homo Sapiens
Descriptor: Serine/threonine-protein kinase PLK2
Authors:Shan, H, Quan, J, Wang, T.
Deposit date:2014-11-07
Release date:2014-12-03
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Crystal structure of the polo-box domain of polo-like kinase 2
Biochem.Biophys.Res.Commun., 456, 2015
4ZBW
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BU of 4zbw by Molmil
Crystal structure of death effector domain of Caspase8 in Homo Sapiens
Descriptor: Caspase-8
Authors:Shen, C, Wang, T, Quan, J.
Deposit date:2015-04-15
Release date:2015-07-01
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Crystal structure of the death effector domains of caspase-8
Biochem.Biophys.Res.Commun., 463, 2015
7AK1
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BU of 7ak1 by Molmil
Human MALT1(329-729) in complex with a chromane urea containing inhibitor
Descriptor: 1-(3-chloranyl-4-methoxy-phenyl)-3-[7-[(3~{S})-3-(methoxymethyl)morpholin-4-yl]-2-methyl-pyrazolo[1,5-a]pyrimidin-6-yl]urea, MAGNESIUM ION, Mucosa-associated lymphoid tissue lymphoma translocation protein 1
Authors:Renatus, M.
Deposit date:2020-09-29
Release date:2020-12-09
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.507 Å)
Cite:Discovery of Potent, Highly Selective, and In Vivo Efficacious, Allosteric MALT1 Inhibitors by Iterative Scaffold Morphing.
J.Med.Chem., 63, 2020
7AK0
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BU of 7ak0 by Molmil
Human MALT1(329-729) in complex with a chromane urea containing inhibitor
Descriptor: 1-[4-[4-(aminomethyl)pyrazol-1-yl]-3-chloranyl-phenyl]-3-[(3~{R})-6-bromanyl-3,4-dihydro-2~{H}-chromen-3-yl]urea, Mucosa-associated lymphoid tissue lymphoma translocation protein 1
Authors:Renatus, M.
Deposit date:2020-09-29
Release date:2020-12-09
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.316 Å)
Cite:Discovery of Potent, Highly Selective, and In Vivo Efficacious, Allosteric MALT1 Inhibitors by Iterative Scaffold Morphing.
J.Med.Chem., 63, 2020
6YN9
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BU of 6yn9 by Molmil
MALT1(329-728) in complex with a sulfonamide containing compound
Descriptor: 5-[4-[(2,6-diethylphenyl)sulfamoyl]-3-methyl-phenyl]furan-3-carboxylic acid, Mucosa-associated lymphoid tissue lymphoma translocation protein 1
Authors:Renatus, M.
Deposit date:2020-04-11
Release date:2020-06-24
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.558 Å)
Cite:Stabilizing Inactive Conformations of MALT1 as an Effective Approach to Inhibit Its Protease Activity
Advanced Therapeutics, 3, 2020
6YN8
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BU of 6yn8 by Molmil
Human MALT1(334-719) in complex with a tetrazole containing compound
Descriptor: 3-azanyl-3-methyl-~{N}-[(3~{R})-4-oxidanylidene-5-[[4-[2-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]methyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]butanamide, Mucosa-associated lymphoid tissue lymphoma translocation protein 1
Authors:Renatus, M.
Deposit date:2020-04-11
Release date:2020-06-24
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (3.052 Å)
Cite:Stabilizing Inactive Conformations of MALT1 as an Effective Approach to Inhibit Its Protease Activity
Advanced Therapeutics, 3, 2020
8QW7
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BU of 8qw7 by Molmil
Crystal Structure of compound 4 in complex with KRAS G12V C118S GDP and pVHL:ElonginC:ElonginB
Descriptor: (2S,4R)-1-[(2R)-2-[3-[4-[(3S)-4-[4-[5-[(4S)-2-azanyl-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]-3-methyl-1,4-diazepan-1-yl]butoxy]-1,2-oxazol-5-yl]-3-methyl-butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Elongin-B, Elongin-C, ...
Authors:Zollman, D, Farnaby, W, Ciulli, A.
Deposit date:2023-10-18
Release date:2023-12-06
Last modified:2024-09-11
Method:X-RAY DIFFRACTION (2.36 Å)
Cite:Targeting cancer with small molecule pan-KRAS degraders
Science, 2024
8QVU
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BU of 8qvu by Molmil
Crystal Structure of ligand ACBI3 in complex with KRAS G12D C118S GDP and pVHL:ElonginC:ElonginB complex
Descriptor: (2S,4R)-1-[(2S)-2-[4-[4-[(3S)-4-[4-[5-[(4S)-2-azanyl-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]-3-methyl-1,4-diazepan-1-yl]butoxy]-1,2,3-triazol-1-yl]-3-methyl-butanoyl]-N-[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-oxidanyl-ethyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Elongin-B, Elongin-C, ...
Authors:Wijaya, A.J, Zollman, D, Farnaby, W, Ciulli, A.
Deposit date:2023-10-18
Release date:2023-12-06
Last modified:2024-09-11
Method:X-RAY DIFFRACTION (2.24 Å)
Cite:Targeting cancer with small molecule pan-KRAS degraders
Science, 2024
8QU8
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BU of 8qu8 by Molmil
PROTAC-mediated complex of KRAS with VHL/Elongin-B/Elongin-C/Cullin-2/Rbx1
Descriptor: (2S,4R)-1-[(2S)-2-[4-[4-[(3S)-4-[4-[5-[(4S)-2-azanyl-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]-3-methyl-1,4-diazepan-1-yl]butoxy]-1,2,3-triazol-1-yl]-3-methyl-butanoyl]-N-[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-oxidanyl-ethyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Cullin-2, E3 ubiquitin-protein ligase RBX1, ...
Authors:Fischer, G, Peter, D, Arce-Solano, S.
Deposit date:2023-10-14
Release date:2023-12-06
Last modified:2024-09-11
Method:ELECTRON MICROSCOPY (3.5 Å)
Cite:Targeting cancer with small molecule pan-KRAS degraders
Science, 2024
8QUG
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BU of 8qug by Molmil
KRAS-G12C in Complex with Compound 1
Descriptor: (4S)-2-azanyl-4-methyl-4-[3-[2-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ...
Authors:Fischer, G, Kratochvil, B.
Deposit date:2023-10-16
Release date:2023-12-06
Last modified:2024-09-11
Method:X-RAY DIFFRACTION (1.56 Å)
Cite:Targeting cancer with small molecule pan-KRAS degraders
Science, 2024
8QW6
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BU of 8qw6 by Molmil
Crystal Structure of compound 3 in complex with KRAS G12V C118S GDP and pVHL:ElonginC:ElonginB
Descriptor: (2S,4R)-1-[(2S)-2-[6-[(3S)-4-[4-[5-[(4S)-2-azanyl-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]-3-methyl-1,4-diazepan-1-yl]hexanoylamino]-3,3-dimethyl-butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Elongin-B, Elongin-C, ...
Authors:Zollman, D, Farnaby, W, Ciulli, A.
Deposit date:2023-10-18
Release date:2023-12-06
Last modified:2024-09-11
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Targeting cancer with small molecule pan-KRAS degraders
Science, 2024
6RJ3
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BU of 6rj3 by Molmil
Crystal structure of PHGDH in complex with compound 15
Descriptor: 4-[(1~{R})-1-[(2-methyl-5-phenyl-pyrazol-3-yl)carbonylamino]ethyl]benzoic acid, D-3-phosphoglycerate dehydrogenase, SULFATE ION
Authors:Bader, G, Wolkerstorfer, B, Zoephel, A.
Deposit date:2019-04-26
Release date:2019-08-07
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.42 Å)
Cite:Intracellular Trapping of the Selective Phosphoglycerate Dehydrogenase (PHGDH) InhibitorBI-4924Disrupts Serine Biosynthesis.
J.Med.Chem., 62, 2019
6RJ6
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BU of 6rj6 by Molmil
Crystal structure of PHGDH in complex with BI-4924
Descriptor: 2-[4-[(1~{S})-1-[[4,5-bis(chloranyl)-1,6-dimethyl-indol-2-yl]carbonylamino]-2-oxidanyl-ethyl]phenyl]sulfonylethanoic acid, D-3-phosphoglycerate dehydrogenase
Authors:Bader, G, Wolkerstorfer, B, Zoephel, A.
Deposit date:2019-04-26
Release date:2019-08-07
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.984 Å)
Cite:Intracellular Trapping of the Selective Phosphoglycerate Dehydrogenase (PHGDH) InhibitorBI-4924Disrupts Serine Biosynthesis.
J.Med.Chem., 62, 2019
6RIH
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BU of 6rih by Molmil
Crystal structure of PHGDH in complex with compound 9
Descriptor: D-3-phosphoglycerate dehydrogenase, SULFATE ION, ~{N}-cyclopropyl-2-methyl-5-phenyl-pyrazole-3-carboxamide
Authors:Bader, G, Wolkerstorfer, B, Zoephel, A.
Deposit date:2019-04-24
Release date:2019-08-07
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Intracellular Trapping of the Selective Phosphoglycerate Dehydrogenase (PHGDH) InhibitorBI-4924Disrupts Serine Biosynthesis.
J.Med.Chem., 62, 2019
6RJ2
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BU of 6rj2 by Molmil
Crystal structure of PHGDH in complex with compound 40
Descriptor: D-3-phosphoglycerate dehydrogenase, SULFATE ION, ~{N}-[(1~{R})-1-[4-(ethanoylsulfamoyl)phenyl]ethyl]-2-methyl-5-phenyl-pyrazole-3-carboxamide
Authors:Bader, G, Wolkerstorfer, B, Zoephel, A.
Deposit date:2019-04-26
Release date:2019-08-07
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2 Å)
Cite:Intracellular Trapping of the Selective Phosphoglycerate Dehydrogenase (PHGDH) InhibitorBI-4924Disrupts Serine Biosynthesis.
J.Med.Chem., 62, 2019
6RJ5
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BU of 6rj5 by Molmil
Crystal structure of PHGDH in complex with compound 39
Descriptor: 2-methyl-~{N}-[(1~{R})-1-[4-(methylsulfonylcarbamoyl)phenyl]ethyl]-5-phenyl-pyrazole-3-carboxamide, D-3-phosphoglycerate dehydrogenase, SULFATE ION
Authors:Bader, G, Wolkerstorfer, B, Zoephel, A.
Deposit date:2019-04-26
Release date:2019-08-07
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.89 Å)
Cite:Intracellular Trapping of the Selective Phosphoglycerate Dehydrogenase (PHGDH) InhibitorBI-4924Disrupts Serine Biosynthesis.
J.Med.Chem., 62, 2019
5JOG
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BU of 5jog by Molmil
CRYSTAL STRUCTURE OF CSN5(2-257) IN COMPLEX WITH CNS5i-3
Descriptor: 3-(difluoromethyl)-N-{6-[(5S,6S)-6-hydroxy-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-5-yl][1,1'-biphenyl]-3-yl}-1-(propan-2-yl)-1H-pyrazole-5-carboxamide, COP9 signalosome complex subunit 5, ZINC ION
Authors:Renatus, M, Wiesmann, C.
Deposit date:2016-05-02
Release date:2016-11-02
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.46 Å)
Cite:Targeted inhibition of the COP9 signalosome for treatment of cancer.
Nat Commun, 7, 2016
5JOH
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BU of 5joh by Molmil
CRYSTAL STRUCTURE OF CSN5(2-257) IN COMPLEX WITH CNS5i-1b
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, 2'-chloro-6-[(5S,6S)-6-hydroxy-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-5-yl][1,1'-biphenyl]-3-carbonitrile, COP9 signalosome complex subunit 5, ...
Authors:Renatus, M, Wiesmann, C.
Deposit date:2016-05-02
Release date:2016-11-02
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.99 Å)
Cite:Targeted inhibition of the COP9 signalosome for treatment of cancer.
Nat Commun, 7, 2016
6CWA
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BU of 6cwa by Molmil
CRYSTAL STRUCTURE PHGDH IN COMPLEX WITH NADH AND 3-PHOSPHOGLYCERATE AT 1.77 A RESOLUTION
Descriptor: 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, 3-PHOSPHOGLYCERIC ACID, D-3-phosphoglycerate dehydrogenase
Authors:Davies, D.R, Edwards, T.E.
Deposit date:2018-03-30
Release date:2019-08-07
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.77 Å)
Cite:Intracellular Trapping of the Selective Phosphoglycerate Dehydrogenase (PHGDH) InhibitorBI-4924Disrupts Serine Biosynthesis.
J.Med.Chem., 62, 2019

 

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