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3I1H
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BU of 3i1h by Molmil
Crystal structure of human BFL-1 in complex with BAK BH3 peptide
分子名称: Apoptosis regulator BAK, Protein BFL-1
著者Guan, R, Xiao, R, Zhao, L, Acton, T, White, E, Gelinas, C, Montelione, G.T, Northeast Structural Genomics Consortium (NESG)
登録日2009-06-26
公開日2009-07-14
最終更新日2024-11-20
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献crystal structure of human BFL-1 in complex with BAK BH3 peptide
To be Published
7FDR
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BU of 7fdr by Molmil
7-FE FERREDOXIN FROM AZOTOBACTER VINELANDII, NA DITHIONITE REDUCED, PH 8.5, 1.4A RESOLUTION, 100 K
分子名称: FE3-S4 CLUSTER, IRON/SULFUR CLUSTER, PROTEIN (7-FE FERREDOXIN I)
著者Schipke, C.G, Goodin, D.B, Mcree, D.E, Stout, C.D.
登録日1998-12-11
公開日1998-12-16
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献Oxidized and reduced Azotobacter vinelandii ferredoxin I at 1.4 A resolution: conformational change of surface residues without significant change in the [3Fe-4S]+/0 cluster.
Biochemistry, 38, 1999
3GA4
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BU of 3ga4 by Molmil
Crystal structure of Ost6L (photoreduced form)
分子名称: 1,2-ETHANEDIOL, Dolichyl-diphosphooligosaccharide-protein glycosyltransferase subunit OST6, TETRAETHYLENE GLYCOL
著者Stirnimann, C.U, Grimshaw, J.P.A, Schulz, B.L, Brozzo, M.S, Fritsch, F, Glockshuber, R, Capitani, G, Gruetter, M.G, Aebi, M.
登録日2009-02-16
公開日2009-06-16
最終更新日2024-11-06
実験手法X-RAY DIFFRACTION (1.3 Å)
主引用文献Oxidoreductase activity of oligosaccharyltransferase subunits Ost3p and Ost6p defines site-specific glycosylation efficiency.
Proc.Natl.Acad.Sci.USA, 106, 2009
6QFC
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BU of 6qfc by Molmil
Structure of an anti-Mcl1 scFv
分子名称: DIMETHYL SULFOXIDE, Induced myeloid leukemia cell differentiation protein Mcl-1, scFv55
著者Luptak, J.
登録日2019-01-09
公開日2019-11-06
最終更新日2024-10-23
実験手法X-RAY DIFFRACTION (1.96 Å)
主引用文献Antibody fragments structurally enable a drug-discovery campaign on the cancer target Mcl-1.
Acta Crystallogr D Struct Biol, 75, 2019
5P9Y
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BU of 5p9y by Molmil
humanized rat catechol O-methyltransferase in complex with 6-(4-fluorophenyl)-8-hydroxy-3-(5-pyrrolo[3,2-c]pyridin-1-ylpentyl)quinazolin-4-one
分子名称: (4S,5S)-1,2-DITHIANE-4,5-DIOL, 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, 6-(4-fluorophenyl)-8-oxidanyl-3-(5-pyrrolo[3,2-c]pyridin-1-ylpentyl)quinazolin-4-one, ...
著者Ehler, A, Lerner, C, Rudolph, M.G.
登録日2016-10-19
公開日2017-11-22
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (1.2 Å)
主引用文献Crystal Structure of a COMT complex
To be published
6QG8
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BU of 6qg8 by Molmil
Structure of human Bcl-2 in complex with PUMA BH3 peptide
分子名称: Apoptosis regulator Bcl-2,Bcl-2-like protein 1,Apoptosis regulator Bcl-2,Bcl-2-like protein 1, Bcl-2-binding component 3
著者Dokurno, P, Murray, J, Davidson, J, Chen, I, Davis, B, Graham, C.J, Harris, R, Jordan, A.M, Matassova, N, Pedder, C, Ray, S, Roughley, S, Smith, J, Walmsley, C, Wang, Y, Whitehead, N, Williamson, D.S, Casara, P, Le Diguarher, T, Hickman, J, Stark, J, Kotschy, A, Geneste, O, Hubbard, R.E.
登録日2019-01-10
公開日2019-06-12
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Establishing Drug Discovery and Identification of Hit Series for the Anti-apoptotic Proteins, Bcl-2 and Mcl-1.
Acs Omega, 4, 2019
6GVH
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BU of 6gvh by Molmil
Crystal structure of PI3K alpha in complex with 3-(2-Amino-benzooxazol-5-yl)-4-chloro-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-6-ylamine
分子名称: 5-(6-azanyl-4-chloranyl-1-propan-2-yl-pyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
著者Ouvry, G, Aurelly, M, Bonnary, L, Borde, E, Bouix-Peter, C, Chantalat, L, Clary, L, Defoin-Platel, C, Deret, S, Forissier, M, Harris, C.S, Isabet, T, Lamy, L, Luzy, A.P, Pascau, J, Soulet, C, Taddei, A, Taquet, N, Tomas, L, Thoreau, E, Varvier, E, Vial, E, Hennequin, L.F.
登録日2018-06-21
公開日2019-10-02
最終更新日2024-05-15
実験手法X-RAY DIFFRACTION (2.74 Å)
主引用文献Impact of Minor Structural Modifications on Properties of a Series of mTOR Inhibitors.
Acs Med.Chem.Lett., 10, 2019
7Z58
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BU of 7z58 by Molmil
Crystal structure of human Cathepsin L in complex with covalently bound Calpeptin
分子名称: 1,2-ETHANEDIOL, Calpeptin, Cathepsin L, ...
著者Reinke, P.Y.A, Falke, S, Lieske, J, Ewert, W, Loboda, J, Rahmani Mashhour, A, Hauser, M, Karnicar, K, Usenik, A, Lindic, N, Lach, M, Boehler, H, Beck, T, Cox, R, Chapman, H.N, Hinrichs, W, Turk, D, Guenther, S, Meents, A.
登録日2022-03-08
公開日2023-03-22
最終更新日2024-11-20
実験手法X-RAY DIFFRACTION (1.35 Å)
主引用文献Calpeptin is a potent cathepsin inhibitor and drug candidate for SARS-CoV-2 infections.
Commun Biol, 6, 2023
6SMW
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BU of 6smw by Molmil
A. thaliana serine hydroxymethyltransferase isoform 2 (AtSHMT2) in complex with pemetrexed
分子名称: 1,2-ETHANEDIOL, 2-{4-[2-(2-AMINO-4-OXO-4,7-DIHYDRO-3H-PYRROLO[2,3-D]PYRIMIDIN-5-YL)-ETHYL]-BENZOYLAMINO}-PENTANEDIOIC ACID, PYRIDOXAL-5'-PHOSPHATE, ...
著者Ruszkowski, M, Sekula, B, Dauter, Z.
登録日2019-08-23
公開日2020-01-08
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.54 Å)
主引用文献Structural basis of methotrexate and pemetrexed action on serine hydroxymethyltransferases revealed using plant models.
Sci Rep, 9, 2019
5KKE
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BU of 5kke by Molmil
Crystal Structure of a Domain-swapped Dimer of Yeast Iso-1-cytochrome c with CYMAL5
分子名称: 5-CYCLOHEXYL-1-PENTYL-BETA-D-MALTOSIDE, CHLORIDE ION, Cytochrome c iso-1, ...
著者Bowler, B.E, Whitby, F.G.
登録日2016-06-21
公開日2017-03-22
最終更新日2024-11-20
実験手法X-RAY DIFFRACTION (1.701 Å)
主引用文献Cytochrome c Can Form a Well-Defined Binding Pocket for Hydrocarbons.
J. Am. Chem. Soc., 138, 2016
6H9S
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BU of 6h9s by Molmil
Crystal dimeric structure of Petrotoga mobilis lactate dehydrogenase with NADH
分子名称: L-lactate dehydrogenase, NICOTINAMIDE-ADENINE-DINUCLEOTIDE
著者Roche, J, Engilberge, S, Girard, E, Madern, D.
登録日2018-08-06
公開日2018-08-22
最終更新日2024-10-23
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Structure of Petrotoga mobilis lactate dehydrogenase at 1.9 Angstrom resolution
To Be Published
6SDJ
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BU of 6sdj by Molmil
Human Carbonic Anhydrase II in complex with (R)-1-aminopropan-2-ol
分子名称: (2~{R})-1-azanylpropan-2-ol, (4-CARBOXYPHENYL)(CHLORO)MERCURY, Carbonic anhydrase 2, ...
著者Gloeckner, S, Heine, A, Klebe, G.
登録日2019-07-27
公開日2020-04-15
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.02 Å)
主引用文献A Proof-of-Concept Fragment Screening of a Hit-Validated 96-Compounds Library against Human Carbonic Anhydrase II.
Biomolecules, 10, 2020
6HDZ
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BU of 6hdz by Molmil
Pseudomonas aeruginosa Seryl-tRNA Synthetase in Complex with 5'-O-(N-(L-seryl)-Sulfamoyl)uridine
分子名称: 1,2-ETHANEDIOL, 5'-O-(N-(L-seryl)-Sulfamoyl)uridine, SODIUM ION, ...
著者Pang, L, De Graef, S, Strelkov, S.V, Weeks, S.D.
登録日2018-08-20
公開日2019-12-04
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2.06 Å)
主引用文献Structural Insights into the Binding of Natural Pyrimidine-Based Inhibitors of Class II Aminoacyl-tRNA Synthetases.
Acs Chem.Biol., 15, 2020
8ZLY
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BU of 8zly by Molmil
Crystal structure of Streptococcus pneumoniae pyruvate kinase in complex with oxalate and fructose 1,6-bisphosphate and UDP
分子名称: 1,6-di-O-phosphono-beta-D-fructofuranose, MAGNESIUM ION, OXALATE ION, ...
著者Nakashima, R, Taguchi, A.
登録日2024-05-21
公開日2024-07-31
最終更新日2024-08-07
実験手法X-RAY DIFFRACTION (1.89 Å)
主引用文献Structural Basis of Nucleotide Selectivity in Pyruvate Kinase.
J.Mol.Biol., 436, 2024
5GK6
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BU of 5gk6 by Molmil
Structure of E.Coli fructose 1,6-bisphosphate aldolase, Citrate bound form
分子名称: CITRIC ACID, DI(HYDROXYETHYL)ETHER, Fructose-bisphosphate aldolase class 2, ...
著者Tran, T.H, Huynh, K.H, Ho, T.H, Kang, L.W.
登録日2016-07-03
公開日2017-07-05
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Structure of E.Coli fructose 1,6-bisphosphate aldolase, Citrate bound form
To Be Published
7BG3
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BU of 7bg3 by Molmil
14-3-3 sigma with Pin1 binding site pS72 and covalently bound PC2046
分子名称: 1-(3-bromanyl-4-methyl-phenyl)-2-(2-bromophenyl)imidazole, 14-3-3 protein sigma, CALCIUM ION, ...
著者Wolter, M, Dijck, L.v, Cossar, P.J, Ottmann, C.
登録日2021-01-05
公開日2021-06-16
最終更新日2024-11-06
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献Reversible Covalent Imine-Tethering for Selective Stabilization of 14-3-3 Hub Protein Interactions.
J.Am.Chem.Soc., 143, 2021
7B9H
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BU of 7b9h by Molmil
Crystal structure of the PDE4D catalytic domain in complex with GEBR-42a
分子名称: 1,2-ETHANEDIOL, 3-[(~{E})-1-(3-cyclopentyloxy-4-methoxy-phenyl)ethylideneamino]oxy-1-morpholin-4-yl-propan-1-one, MAGNESIUM ION, ...
著者Torretta, A, Abbate, S, Parisini, E.
登録日2020-12-14
公開日2021-06-30
最終更新日2025-10-01
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Design, synthesis, biological evaluation and structural characterization of novel GEBR library PDE4D inhibitors.
Eur.J.Med.Chem., 223, 2021
6G25
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BU of 6g25 by Molmil
X-ray structure of NSD3-PWWP1 in complex with compound 4
分子名称: 3,5-dimethyl-4-(4-pyridin-4-yl-1~{H}-pyrazol-3-yl)-1,2-oxazole, Histone-lysine N-methyltransferase NSD3
著者Boettcher, J, Muellauer, B.J, Weiss-Puxbaum, A, Zoephel, A.
登録日2018-03-22
公開日2019-06-26
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.432 Å)
主引用文献Fragment-based discovery of a chemical probe for the PWWP1 domain of NSD3.
Nat.Chem.Biol., 15, 2019
7BJH
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BU of 7bjh by Molmil
Crystal structure of CHK1-10pt-mutant complex with compound 8
分子名称: CHLORIDE ION, N,N-dimethyl-7H-purin-6-amine, Serine/threonine-protein kinase Chk1
著者Dokurno, P, Surgenor, A.E, Williamson, D.S.
登録日2021-01-14
公開日2021-07-07
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Design and Synthesis of Pyrrolo[2,3- d ]pyrimidine-Derived Leucine-Rich Repeat Kinase 2 (LRRK2) Inhibitors Using a Checkpoint Kinase 1 (CHK1)-Derived Crystallographic Surrogate.
J.Med.Chem., 64, 2021
7BJM
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BU of 7bjm by Molmil
Crystal structure of CHK1-10pt-mutant complex with compound 10
分子名称: 4-amino-6-{[(2-fluorophenyl)methyl]amino}-7-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile, Serine/threonine-protein kinase Chk1
著者Dokurno, P, Surgenor, A.E, Williamson, D.S.
登録日2021-01-14
公開日2021-07-07
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Design and Synthesis of Pyrrolo[2,3- d ]pyrimidine-Derived Leucine-Rich Repeat Kinase 2 (LRRK2) Inhibitors Using a Checkpoint Kinase 1 (CHK1)-Derived Crystallographic Surrogate.
J.Med.Chem., 64, 2021
5B8D
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BU of 5b8d by Molmil
Crystal structure of a low occupancy fragment candidate (N-(4-Methyl-1,3-thiazol-2-yl)propanamide) bound adjacent to the ubiquitin binding pocket of the HDAC6 zinc-finger domain
分子名称: FORMIC ACID, Histone deacetylase 6, SODIUM ION, ...
著者Harding, R.J, Tempel, W, Collins, P, Pearce, N, Brandao-Neto, J, Douangamath, A, Ravichandran, M, Schapira, M, Bountra, C, Edwards, A.M, von Delft, F, Santhakumar, V, Arrowsmith, C.M, Structural Genomics Consortium (SGC)
登録日2016-06-14
公開日2016-07-27
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.05 Å)
主引用文献Small Molecule Antagonists of the Interaction between the Histone Deacetylase 6 Zinc-Finger Domain and Ubiquitin.
J. Med. Chem., 60, 2017
7BKO
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BU of 7bko by Molmil
Crystal structure of CHK1 complex with compound 9
分子名称: 1H-pyrazolo[3,4-d]pyrimidin-4-amine, Serine/threonine-protein kinase Chk1
著者Baker, L.M, Surgenor, A.E, Williamson, D.S.
登録日2021-01-16
公開日2021-07-07
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Design and Synthesis of Pyrrolo[2,3- d ]pyrimidine-Derived Leucine-Rich Repeat Kinase 2 (LRRK2) Inhibitors Using a Checkpoint Kinase 1 (CHK1)-Derived Crystallographic Surrogate.
J.Med.Chem., 64, 2021
7BJJ
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BU of 7bjj by Molmil
Crystal structure of CHK1-10pt-mutant complex with compound 9
分子名称: 1H-pyrazolo[3,4-d]pyrimidin-4-amine, CHLORIDE ION, Serine/threonine-protein kinase Chk1
著者Dokurno, P, Surgenor, A.E, Williamson, D.S.
登録日2021-01-14
公開日2021-07-07
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Design and Synthesis of Pyrrolo[2,3- d ]pyrimidine-Derived Leucine-Rich Repeat Kinase 2 (LRRK2) Inhibitors Using a Checkpoint Kinase 1 (CHK1)-Derived Crystallographic Surrogate.
J.Med.Chem., 64, 2021
7BJO
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BU of 7bjo by Molmil
Crystal structure of CHK1-10pt-mutant complex with compound 13
分子名称: 4-amino-6-(2,3-difluorophenyl)-7-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile, Serine/threonine-protein kinase Chk1
著者Dokurno, P, Surgenor, A.E, Williamson, D.S.
登録日2021-01-14
公開日2021-07-07
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Design and Synthesis of Pyrrolo[2,3- d ]pyrimidine-Derived Leucine-Rich Repeat Kinase 2 (LRRK2) Inhibitors Using a Checkpoint Kinase 1 (CHK1)-Derived Crystallographic Surrogate.
J.Med.Chem., 64, 2021
4JJU
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BU of 4jju by Molmil
Crystal structure of HCV NS5B polymerase in complex with COMPOUND 29
分子名称: 1-(2,4-difluorobenzyl)-6-{[3-(trifluoromethyl)pyridin-2-yl]oxy}quinazolin-4(1H)-one, GLYCEROL, Genome polyprotein, ...
著者Coulombe, R.
登録日2013-03-08
公開日2013-06-12
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.91 Å)
主引用文献Structure-based design of novel HCV NS5B thumb pocket 2 allosteric inhibitors with submicromolar gt1 replicon potency: Discovery of a quinazolinone chemotype.
Bioorg.Med.Chem.Lett., 23, 2013

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