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6J79
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Fusion protein of heme oxygenase-1 and NADPH-cytochrome P450 reductase (13aa)
分子名称: FLAVIN MONONUCLEOTIDE, FLAVIN-ADENINE DINUCLEOTIDE, Heme oxygenase 1,NADPH--cytochrome P450 reductase, ...
著者Sugishima, M, Wada, K.
登録日2019-01-17
公開日2019-04-10
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (3.331 Å)
主引用文献Crystal structure of a NADPH-cytochrome P450 oxidoreductase (CYPOR) and heme oxygenase 1 fusion protein implies a conformational change in CYPOR upon NADPH/NADP+binding.
Febs Lett., 593, 2019
5UPZ
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HIV-1 wild Type protease with GRL-0518A , an isophthalamide-derived P2-P3 ligand with the para-hydoxymethyl sulfonamide isostere as the P2' group
分子名称: CHLORIDE ION, GLYCEROL, N~3~-{(2S,3R)-3-hydroxy-4-[{[4-(hydroxymethyl)phenyl]sulfonyl}(2-methylpropyl)amino]-1-phenylbutan-2-yl}-N~1~-methyl-N~1~-[(4-methyl-1,3-oxazol-2-yl)methyl]benzene-1,3-dicarboxamide, ...
著者Wang, Y.-F, Agniswamy, J, Weber, I.T.
登録日2017-02-05
公開日2017-05-10
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.27 Å)
主引用文献Design of novel HIV-1 protease inhibitors incorporating isophthalamide-derived P2-P3 ligands: Synthesis, biological evaluation and X-ray structural studies of inhibitor-HIV-1 protease complex.
Bioorg. Med. Chem., 25, 2017
2VI5
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LUMAZINE SYNTHASE FROM MYCOBACTERIUM TUBERCULOSIS BOUND TO N-6-(ribitylamino)pyrimidine-2,4(1H,3H)-dione-5-yl-propionamide
分子名称: 1-deoxy-1-{[(5S)-2,6-dioxo-5-(propanoylamino)-1,2,5,6-tetrahydropyrimidin-4-yl]amino}-D-ribitol, 6,7-DIMETHYL-8-RIBITYLLUMAZINE SYNTHASE, PHOSPHATE ION, ...
著者Morgunova, E, Zhang, Y, Jin, G, Illarionov, B, Bacher, A, Fischer, M, Cushman, M, Ladenstein, R.
登録日2007-11-27
公開日2008-04-08
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献A New Series of N-[2,4-Dioxo-6-D-Ribitylamino-1,2, 3,4-Tetrahydropyrimidin-5-Yl]Oxalamic Acid Derivatives as Inhibitors of Lumazine Syntase and Riboflavin Synthase: Design, Synthesis, Biochemical Evaluation, Crystallography and Mechanistic Implications.
J.Org.Chem., 73, 2008
3I79
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Calcium-Dependent Protein Kinase 1 from Toxoplasma gondii (TgCDPK1)
分子名称: 1,2-ETHANEDIOL, Calmodulin-domain protein kinase 1
著者Larson, E.T, Merritt, E.A, Medical Structural Genomics of Pathogenic Protozoa (MSGPP)
登録日2009-07-08
公開日2009-08-11
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (2.04 Å)
主引用文献Toxoplasma gondii calcium-dependent protein kinase 1 is a target for selective kinase inhibitors.
Nat.Struct.Mol.Biol., 17, 2010
7TAI
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Structure of STEAP2 in complex with ligands
分子名称: 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine, CHOLESTEROL, FLAVIN-ADENINE DINUCLEOTIDE, ...
著者Wang, L, Chen, K.H, Zhou, M.
登録日2021-12-20
公開日2023-01-25
最終更新日2025-05-14
実験手法ELECTRON MICROSCOPY (3.2 Å)
主引用文献Mechanism of stepwise electron transfer in six-transmembrane epithelial antigen of the prostate (STEAP) 1 and 2.
Elife, 12, 2023
6DH5
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Crystal structure of HIV-1 Protease NL4-3 V82I Mutant in complex with UMass6
分子名称: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-3-{[(4-aminophenyl)sulfonyl](2-ethylbutyl)amino}-1-benzyl-2-hydroxypropyl]carbamate, Protease, SULFATE ION
著者Lockbaum, G.J, Schiffer, C.A.
登録日2018-05-18
公開日2018-12-26
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.008 Å)
主引用文献Structural Adaptation of Darunavir Analogues against Primary Mutations in HIV-1 Protease.
ACS Infect Dis, 5, 2019
3II0
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Crystal structure of human Glutamate oxaloacetate transaminase 1 (GOT1)
分子名称: 1,2-ETHANEDIOL, Aspartate aminotransferase, cytoplasmic, ...
著者Ugochukwu, E, Pilka, E, Cooper, C, Bray, J.E, Yue, W.W, Muniz, J, Chaikuad, A, von Delft, F, Bountra, C, Arrowsmith, C.H, Weigelt, J, Edwards, A, Kavanagh, K.L, Oppermann, U, Structural Genomics Consortium (SGC)
登録日2009-07-31
公開日2009-08-11
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (2.05 Å)
主引用文献Crystal structure of human Glutamate oxaloacetate transaminase 1 (GOT1)
To be Published
3I7E
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Co-crystal structure of HIV-1 protease bound to a mutant resistant inhibitor UIC-98038
分子名称: (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL [(1S,2R)-1-BENZYL-2-HYDROXY-3-{ISOBUTYL[(4-METHOXYPHENYL)SULFONYL]AMINO}PROPYL]CARBAMATE, HIV-1 protease
著者Hong, L, Tang, J, Ghosh, A.
登録日2009-07-08
公開日2009-09-29
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Design, Synthesis, Protein-Ligand X-ray Structure, and Biological Evaluation of a Series of Novel Macrocyclic Human Immunodeficiency Virus-1 Protease Inhibitors to Combat Drug Resistance.
J.Med.Chem., 52, 2009
2PVL
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Structure-Based Design of Pyrazolo[1,5-a][1,3,5]triazine Derivatives as Potent Inhibitors of Protein Kinase CK2
分子名称: 2-(4-ETHYLPIPERAZIN-1-YL)-4-(PHENYLAMINO)PYRAZOLO[1,5-A][1,3,5]TRIAZINE-8-CARBONITRILE, Casein kinase II subunit alpha
著者Nie, Z, Perretta, C, Erickson, P, Margosiak, S, Almassy, R, Lu, J, Averill, A, Yager, K.M, Chu, S.
登録日2007-05-09
公開日2008-05-13
最終更新日2024-11-20
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Structure-based design, synthesis, and study of pyrazolo[1,5-a][1,3,5]triazine derivatives as potent inhibitors of protein kinase CK2.
Bioorg.Med.Chem.Lett., 17, 2007
6DGX
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Crystal structure of HIV-1 Protease NL4-3 WT in complex with darunavir
分子名称: (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, Protease, SULFATE ION
著者Lockbaum, G.J, Schiffer, C.A.
登録日2018-05-18
公開日2018-12-26
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.001 Å)
主引用文献Structural Adaptation of Darunavir Analogues against Primary Mutations in HIV-1 Protease.
ACS Infect Dis, 5, 2019
6DH6
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Crystal structure of HIV-1 Protease NL4-3 I50V Mutant in complex with darunavir
分子名称: (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, Protease, SULFATE ION
著者Lockbaum, G.J, Schiffer, C.A.
登録日2018-05-18
公開日2018-12-26
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.97 Å)
主引用文献Structural Adaptation of Darunavir Analogues against Primary Mutations in HIV-1 Protease.
ACS Infect Dis, 5, 2019
5TVJ
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BU of 5tvj by Molmil
Crystal structure of acetyltransferase Eis from Mycobacterium tuberculosis in complex with CoA and inhibitor 2k*: 1-(4-fluorophenyl)-2-[2-(4-methylphenyl)-2-oxoethyl]pyrrolo[1,2-a]pyrazin-2-ium
分子名称: 1-(4-fluorophenyl)-2-[2-(4-methylphenyl)-2-oxoethyl]pyrrolo[1,2-a]pyrazin-2-ium, CHLORIDE ION, COENZYME A, ...
著者Gajadeera, C.S, Garzan, A, Hou, C, Garneau-Tsodikova, S, Tsodikov, O.V.
登録日2016-11-09
公開日2017-03-01
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Combating Enhanced Intracellular Survival (Eis)-Mediated Kanamycin Resistance of Mycobacterium tuberculosis by Novel Pyrrolo[1,5-a]pyrazine-Based Eis Inhibitors.
ACS Infect Dis, 3, 2017
3IV3
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The Structure of a putative tagatose 1,6-aldolase from Streptococcus mutans
分子名称: 1,2-ETHANEDIOL, PHOSPHATE ION, POTASSIUM ION, ...
著者Cuff, M.E, Hatzos, C, Jedrzejczak, R, Joachimiak, A, Midwest Center for Structural Genomics (MCSG)
登録日2009-08-31
公開日2009-09-22
最終更新日2024-11-06
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献The Structure of a putative tagatose 1,6-aldolase from Streptococcus mutans
TO BE PUBLISHED
4ZAA
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Structure of A. niger Fdc1 in complex with 4-vinyl guaiacol
分子名称: 1-deoxy-5-O-phosphono-1-(3,3,4,5-tetramethyl-9,11-dioxo-2,3,8,9,10,11-hexahydro-7H-quinolino[1,8-fg]pteridin-12-ium-7-y l)-D-ribitol, 1-deoxy-5-O-phosphono-1-[(10aR)-2,2,3,4-tetramethyl-8,10-dioxo-1,2,8,9,10,10a-hexahydro-6H-indeno[1,7-ef]pyrimido[4,5-b][1,4]diazepin-6-yl]-D-ribitol, 2-Methoxy-4-vinylphenol, ...
著者Payne, K.A.P, Leys, D.
登録日2015-04-13
公開日2015-06-17
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.242 Å)
主引用文献New cofactor supports alpha , beta-unsaturated acid decarboxylation via 1,3-dipolar cycloaddition.
Nature, 522, 2015
2PVK
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Structure-Based Design of Pyrazolo[1,5-a][1,3,5]triazine Derivatives as Potent Inhibitors of Protein Kinase CK2
分子名称: 2-(4-CHLOROBENZYLAMINO)-4-(PHENYLAMINO)PYRAZOLO[1,5-A][1,3,5]TRIAZINE-8-CARBONITRILE, Casein kinase II subunit alpha
著者Nie, Z, Perretta, C, Erickson, P, Margosiak, S, Almassy, R, Lu, J, Averill, A, Yager, K.M, Chu, S.
登録日2007-05-09
公開日2008-05-13
最終更新日2024-10-09
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Structure-based design, synthesis, and study of pyrazolo[1,5-a][1,3,5]triazine derivatives as potent inhibitors of protein kinase CK2.
Bioorg.Med.Chem.Lett., 17, 2007
2PVH
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Structure-Based Design of Pyrazolo[1,5-a][1,3,5]triazine Derivatives as Potent Inhibitors of Protein Kinase CK2
分子名称: Casein kinase II subunit alpha, N,N'-DIPHENYLPYRAZOLO[1,5-A][1,3,5]TRIAZINE-2,4-DIAMINE
著者Nie, Z, Perretta, C, Erickson, P, Margosiak, S, Almassy, R, Lu, J, Averill, A, Yager, K.M, Chu, S.
登録日2007-05-09
公開日2008-05-13
最終更新日2024-11-20
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Structure-based design, synthesis, and study of pyrazolo[1,5-a][1,3,5]triazine derivatives as potent inhibitors of protein kinase CK2.
Bioorg.Med.Chem.Lett., 17, 2007
2PVM
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Structure-Based Design of Pyrazolo[1,5-a][1,3,5]triazine Derivatives as Potent Inhibitors of Protein Kinase CK2
分子名称: 4-(2-(1H-IMIDAZOL-4-YL)ETHYLAMINO)-2-(PHENYLAMINO)PYRAZOLO[1,5-A][1,3,5]TRIAZINE-8-CARBONITRILE, Casein kinase II subunit alpha
著者Nie, Z, Perretta, C, Erickson, P, Margosiak, S, Almassy, R, Lu, J, Averill, A, Yager, K.M, Chu, S.
登録日2007-05-09
公開日2008-05-13
最終更新日2024-11-20
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Structure-based design, synthesis, and study of pyrazolo[1,5-a][1,3,5]triazine derivatives as potent inhibitors of protein kinase CK2.
Bioorg.Med.Chem.Lett., 17, 2007
4ZA8
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Crystal structure of A niger Fdc1 in complex with penta-fluorocinnamic acid
分子名称: 1-deoxy-5-O-phosphono-1-(3,3,4,5-tetramethyl-9,11-dioxo-2,3,8,9,10,11-hexahydro-7H-quinolino[1,8-fg]pteridin-12-ium-7-y l)-D-ribitol, 1-deoxy-5-O-phosphono-1-[(10aR)-2,2,3,4-tetramethyl-8,10-dioxo-1,2,8,9,10,10a-hexahydro-6H-indeno[1,7-ef]pyrimido[4,5-b][1,4]diazepin-6-yl]-D-ribitol, MANGANESE (II) ION, ...
著者Payne, K.A.P, Leys, D.
登録日2015-04-13
公開日2015-06-17
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.06 Å)
主引用文献New cofactor supports alpha , beta-unsaturated acid decarboxylation via 1,3-dipolar cycloaddition.
Nature, 522, 2015
4ZBI
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Mcl-1 complexed with small molecules
分子名称: 1-[3-(naphthalen-1-yloxy)propyl]-5,6-dihydro-4H-pyrrolo[3,2,1-ij]quinoline-2-carboxylic acid, Induced myeloid leukemia cell differentiation protein Mcl-1
著者Zhao, B.
登録日2015-04-14
公開日2015-04-29
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Discovery of tricyclic indoles that potently inhibit mcl-1 using fragment-based methods and structure-based design.
J.Med.Chem., 58, 2015
5U6E
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Crystal structure of clade A/E HIV-1 gp120 core in complex with NBD-14010
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, N-{(1S)-2-amino-1-[5-(hydroxymethyl)-4-methyl-1,3-thiazol-2-yl]ethyl}-5-(4-chloro-3-fluorophenyl)-1H-pyrrole-2-carboxamide, ...
著者Kwon, Y.D, Debnath, A.K, Kwong, P.D.
登録日2016-12-07
公開日2017-03-22
最終更新日2024-10-30
実験手法X-RAY DIFFRACTION (2.095 Å)
主引用文献Synthesis, Antiviral Potency, in Vitro ADMET, and X-ray Structure of Potent CD4 Mimics as Entry Inhibitors That Target the Phe43 Cavity of HIV-1 gp120.
J. Med. Chem., 60, 2017
2Q55
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Crystal structure of KK44 bound to HIV-1 protease
分子名称: (5S)-N-[(1S,2S,4S)-1-BENZYL-2-HYDROXY-4-{[(2S)-3-METHYL-2-(2-OXOTETRAHYDROPYRIMIDIN-1(2H)-YL)BUTANOYL]AMINO}-5-PHENYLPENTYL]-2-OXO-3-PHENYL-1,3-OXAZOLIDINE-5-CARBOXAMIDE, PHOSPHATE ION, Protease
著者Schiffer, C.A, Nalam, M.N.L.
登録日2007-05-31
公開日2007-09-04
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Design and Synthesis of HIV-1 Protease Inhibitors Incorporating Oxazolidinones as P2/P2' Ligands in Pseudosymmetric Dipeptide Isosteres.
J.Med.Chem., 50, 2007
4ZAC
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Structure of S. cerevisiae Fdc1 with the prenylated-flavin cofactor in the iminium form.
分子名称: 1-deoxy-5-O-phosphono-1-(3,3,4,5-tetramethyl-9,11-dioxo-2,3,8,9,10,11-hexahydro-7H-quinolino[1,8-fg]pteridin-12-ium-7-y l)-D-ribitol, Ferulic acid decarboxylase 1, MANGANESE (II) ION, ...
著者White, M.D, Leys, D.
登録日2015-04-13
公開日2015-06-17
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.65 Å)
主引用文献New cofactor supports alpha , beta-unsaturated acid decarboxylation via 1,3-dipolar cycloaddition.
Nature, 522, 2015
4ZIP
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HIV-1 wild Type protease with GRL-0648A (a isophthalamide-derived P2-Ligand)
分子名称: CHLORIDE ION, GLYCEROL, N-[(2,5-dimethyl-1,3-oxazol-4-yl)methyl]-N'-[(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]-N,5-dimethylbenzene-1,3-dicarboxamide, ...
著者Wang, Y.-F, Agniswamy, J, Weber, I.T.
登録日2015-04-28
公開日2015-07-15
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.11 Å)
主引用文献Structure-based design, synthesis, X-ray studies, and biological evaluation of novel HIV-1 protease inhibitors containing isophthalamide-derived P2-ligands.
Bioorg.Med.Chem.Lett., 25, 2015
4ZLS
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HIV-1 wild Type protease with GRL-096-13A (a Boc-derivative P2-Ligand, 3,-5-dimethylbiphenyl P1-Ligand)
分子名称: ACETATE ION, CHLORIDE ION, Protease, ...
著者Wang, Y.-F, Agniswamy, J, Weber, I.T.
登録日2015-05-01
公開日2015-07-15
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.53 Å)
主引用文献Structure-Based Design of Potent HIV-1 Protease Inhibitors with Modified P1-Biphenyl Ligands: Synthesis, Biological Evaluation, and Enzyme-Inhibitor X-ray Structural Studies.
J.Med.Chem., 58, 2015
6ERK
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Crystal structure of diaminopelargonic acid aminotransferase from Psychrobacter cryohalolentis
分子名称: 1,2-ETHANEDIOL, Aminotransferase, GLYCEROL, ...
著者Boyko, K.M, Nikolaeva, A.Y, Bezsudnova, E.Y, Stekhanova, T.N, Rakitina, T.V, Popov, V.O.
登録日2017-10-18
公開日2018-09-26
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Diaminopelargonic acid transaminase from Psychrobacter cryohalolentis is active towards (S)-(-)-1-phenylethylamine, aldehydes and alpha-diketones.
Appl. Microbiol. Biotechnol., 102, 2018

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