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8PPI
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Human inositol 1,4,5-trisphosphate 3-kinase A (IP3K) catalytic domain in complex with beta-D-glucopyranosylmethanol 3,4,1'-trisphosphate/ATP/Mn
分子名称: ADENOSINE-5'-TRIPHOSPHATE, Inositol-trisphosphate 3-kinase A, MANGANESE (II) ION, ...
著者Marquez-Monino, M.A, Gonzalez, B.
登録日2023-07-07
公開日2024-02-28
最終更新日2024-03-27
実験手法X-RAY DIFFRACTION (1.65 Å)
主引用文献Substrate promiscuity of inositol 1,4,5-trisphosphate kinase driven by structurally-modified ligands and active site plasticity.
Nat Commun, 15, 2024
6ZJ5
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Structure of the catalytic domain of human endo-alpha-mannosidase MANEA in complex with GlcDMJ and hexatungstotellurate(VI) TEW
分子名称: 1-DEOXYMANNOJIRIMYCIN, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 6-tungstotellurate(VI), ...
著者Sobala, L.F, Fernandes, P.Z, Hakki, Z, Thompson, A.J, Howe, J.D, Hill, M, Zitzmann, N, Davies, S, Stamataki, Z, Butters, T.D, Alonzi, D.S, Williams, S.J, Davies, G.J.
登録日2020-06-27
公開日2020-12-09
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.269 Å)
主引用文献Structure of human endo-alpha-1,2-mannosidase (MANEA), an antiviral host-glycosylation target.
Proc.Natl.Acad.Sci.USA, 117, 2020
6WGD
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Crystal structure of a 6-phospho-beta-glucosidase from Bacillus licheniformis
分子名称: 1,2-ETHANEDIOL, 6-phospho-beta-glucosidase
著者Liberato, M.V, Popov, A, Polikarpov, I.
登録日2020-04-05
公開日2020-11-25
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献X-ray Structure, Bioinformatics Analysis, and Substrate Specificity of a 6-Phospho-beta-glucosidase Glycoside Hydrolase 1 Enzyme from Bacillus licheniformis .
J.Chem.Inf.Model., 60, 2020
6XNQ
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Crystal Structure of Argininosuccinate synthase from Legionella pneumophila Philadelphia 1
分子名称: 1,2-ETHANEDIOL, Argininosuccinate synthase, SULFATE ION
著者Seattle Structural Genomics Center for Infectious Disease (SSGCID)
登録日2020-07-03
公開日2020-07-22
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Crystal Structure of Argininosuccinate synthase from Legionella pneumophila Philadelphia 1
to be published
4TX0
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The Fk1 domain of FKBP51 in complex with (1S,5S,6R)-10-[(3,5-dichlorophenyl)sulfonyl]-5-(2-methoxyethoxy)-3-(2-methoxyethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
分子名称: (1S,5S,6R)-10-[(3,5-dichlorophenyl)sulfonyl]-5-(2-methoxyethoxy)-3-(2-methoxyethyl)-3,10-diazabicyclo[4.3.1]decan-2-one, Peptidyl-prolyl cis-trans isomerase FKBP5
著者Bischoff, M, Sippel, C, Bracher, A, Hausch, F.
登録日2014-07-02
公開日2014-10-15
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.03 Å)
主引用文献Stereoselective Construction of the 5-Hydroxy Diazabicyclo[4.3.1]decane-2-one Scaffold, a Privileged Motif for FK506-Binding Proteins.
Org.Lett., 16, 2014
7QB2
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Pim1 in complex with (E)-4-((6-amino-1-methyl-2-oxoindolin-3-ylidene)methyl)benzoic acid and Pimtide
分子名称: 4-[(E)-(6-azanyl-1-methyl-2-oxidanylidene-indol-3-ylidene)methyl]benzoic acid, GLYCEROL, Pimtide, ...
著者Hochban, P.M.M, Heine, A, Diederich, W.E.
登録日2021-11-18
公開日2022-11-30
最終更新日2024-11-06
実験手法X-RAY DIFFRACTION (2.53 Å)
主引用文献Pose, duplicate, then elaborate: Steps towards increased affinity for inhibitors targeting the specificity surface of the Pim-1 kinase.
Eur.J.Med.Chem., 245, 2023
8FJZ
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Crystal structure of HPK1 kinase domain T165E,S171E phosphomimetic mutant in complex with 3-{4-[(3R,5S)-3-Amino-5-methylpiperidin-1-yl]-6-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl}benzonitrile
分子名称: (3P)-3-{4-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]-6-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl}benzonitrile, Mitogen-activated protein kinase kinase kinase kinase 1
著者McTigue, M, Johnson, E, Cronin, C.
登録日2022-12-20
公開日2023-04-05
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (1.897 Å)
主引用文献Design and Synthesis of Functionally Active 5-Amino-6-Aryl Pyrrolopyrimidine Inhibitors of Hematopoietic Progenitor Kinase 1.
J.Med.Chem., 66, 2023
8FKO
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Crystal structure of HPK1 kinase domain T165E,S171E phosphomimetic mutant in complex with 3-{4-[(2S,5R)-5-Amino-2-methylpiperidin-1-yl]-6-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl}benzonitrile
分子名称: (3P)-3-{4-[(2S,5R)-5-amino-2-methylpiperidin-1-yl]-6-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl}benzonitrile, Mitogen-activated protein kinase kinase kinase kinase 1
著者McTigue, M, Johnson, E, Cronin, C.
登録日2022-12-21
公開日2023-04-05
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (2.104 Å)
主引用文献Design and Synthesis of Functionally Active 5-Amino-6-Aryl Pyrrolopyrimidine Inhibitors of Hematopoietic Progenitor Kinase 1.
J.Med.Chem., 66, 2023
6ZVL
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ARUK3000263 complex with Notum
分子名称: 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 5-[4-chloranyl-3-(trifluoromethyl)phenyl]-3~{H}-1,3,4-oxadiazol-2-one, ...
著者Zhao, Y, Ruza, R.
登録日2020-07-24
公開日2020-11-11
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (1.3 Å)
主引用文献5-Phenyl-1,3,4-oxadiazol-2(3 H )-ones Are Potent Inhibitors of Notum Carboxylesterase Activity Identified by the Optimization of a Crystallographic Fragment Screening Hit.
J.Med.Chem., 63, 2020
8PPF
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Human inositol 1,4,5-trisphosphate 3-kinase A (IP3K) catalytic domain in complex with beta-D-glucopyranosyl 1,3,4-trisphosphate/AMP-PNP/Mg
分子名称: Inositol-trisphosphate 3-kinase A, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, SULFATE ION, ...
著者Marquez-Monino, M.A, Gonzalez, B.
登録日2023-07-07
公開日2024-02-28
最終更新日2024-03-27
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Substrate promiscuity of inositol 1,4,5-trisphosphate kinase driven by structurally-modified ligands and active site plasticity.
Nat Commun, 15, 2024
9RUB
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CRYSTAL STRUCTURE OF ACTIVATED RIBULOSE-1,5-BISPHOSPHATE CARBOXYLASE COMPLEXED WITH ITS SUBSTRATE, RIBULOSE-1,5-BISPHOSPHATE
分子名称: FORMIC ACID, MAGNESIUM ION, RIBULOSE-1,5-BISPHOSPHATE CARBOXYLASE, ...
著者Lundqvist, T, Schneider, G.
登録日1990-11-28
公開日1993-01-15
最終更新日2025-03-26
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Crystal structure of activated ribulose-1,5-bisphosphate carboxylase complexed with its substrate, ribulose-1,5-bisphosphate.
J.Biol.Chem., 266, 1991
7LUT
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BU of 7lut by Molmil
The internal aldimine form of the wild-type Salmonella typhimurium Tryptophan Synthase in complex with cesium ion at the metal coordination site and the product L-tryptophan at the enzyme beta-site at 1.60 Angstrom resolution
分子名称: 1,2-ETHANEDIOL, CESIUM ION, CHLORIDE ION, ...
著者Hilario, E, Dunn, M.F, Mueller, L.J.
登録日2021-02-23
公開日2022-03-02
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献The internal aldimine form of the wild-type Salmonella typhimurium Tryptophan Synthase in complex with cesium ion at the metal coordination site and the product L-tryptophan at the enzyme beta-site at 1.60 Angstrom resolution.
To be Published
8DJC
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CRYSTAL STRUCTURE OF GLYCOGEN SYNTHASE KINASE 3 BETA COMPLEXED WITH (4S)-N-{4-[(2S)-2-methylmorpholin-4-yl] pyridin-3-yl}-2-phenylimidazo[1,2-b]pyridazine-8-carboxamide
分子名称: (4S)-N-{4-[(2S)-2-methylmorpholin-4-yl]pyridin-3-yl}-2-phenylimidazo[1,2-b]pyridazine-8-carboxamide, Glycogen synthase kinase-3 beta
著者Lewis, H.A, Muckelbauer, J.K.
登録日2022-06-30
公開日2023-03-22
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (2.463 Å)
主引用文献Design, Structure-Activity Relationships, and In Vivo Evaluation of Potent and Brain-Penetrant Imidazo[1,2- b ]pyridazines as Glycogen Synthase Kinase-3 beta (GSK-3 beta ) Inhibitors.
J.Med.Chem., 66, 2023
6YUW
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STRUCTURE OF THE WNT DEACYLASE NOTUM IN COMPLEX WITH A PYRROLE-3-CARBOXYLIC ACID FRAGMENT 454
分子名称: 1-(cyclopropylmethyl)-2,5-dimethyl-pyrrole-3-carboxylic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, Palmitoleoyl-protein carboxylesterase NOTUM, ...
著者Ruza, R.R, Hillier, J, Jones, E.Y.
登録日2020-04-27
公開日2020-05-06
最終更新日2024-11-20
実験手法X-RAY DIFFRACTION (1.94 Å)
主引用文献Screening of a Custom-Designed Acid Fragment Library Identifies 1-Phenylpyrroles and 1-Phenylpyrrolidines as Inhibitors of Notum Carboxylesterase Activity.
J.Med.Chem., 63, 2020
6YTI
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CLK1 bound with ETH1610 (Cpd 17)
分子名称: 1,2-ETHANEDIOL, Dual specificity protein kinase CLK1, methyl 9-[(2-fluoranyl-4-methoxy-phenyl)amino]-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate
著者Schroeder, M, Chaikuad, A, Knapp, S, Structural Genomics Consortium (SGC)
登録日2020-04-24
公開日2020-07-15
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献DFG-1 Residue Controls Inhibitor Binding Mode and Affinity, Providing a Basis for Rational Design of Kinase Inhibitor Selectivity.
J.Med.Chem., 63, 2020
8Q5K
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PqsR coinducer binding domain of Pseudomonas aeruginosa with ligand 2t : 2-(4-(3-((6-chloro-1-(2-methoxyethyl)-1H-benzo[d]imidazol-2-yl)amino)-2-hydroxypropoxy)phenyl)acetonitrile
分子名称: 1,2-ETHANEDIOL, 2-[4-[(2~{S})-3-[[6-chloranyl-1-(2-methoxyethyl)benzimidazol-2-yl]amino]-2-oxidanyl-propoxy]phenyl]ethanenitrile, Multiple virulence factor regulator MvfR
著者Markham-Lee, Z.J, Emsley, J.
登録日2023-08-09
公開日2024-01-17
最終更新日2024-04-17
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Design, Synthesis, and Evaluation of New 1 H -Benzo[ d ]imidazole Based PqsR Inhibitors as Adjuvant Therapy for Pseudomonas aeruginosa Infections.
J.Med.Chem., 67, 2024
8V42
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Structure of Human Vaccinia-related Kinase 1 (VRK1) Bound to ACH000400
分子名称: (7S)-2-(3,5-difluoro-4-hydroxyanilino)-7-methyl-5-[(1,2-oxazol-5-yl)methyl]-8-(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5H)-one, DI(HYDROXYETHYL)ETHER, SULFATE ION, ...
著者Counago, R.M, de Souza, G.P, Azevedo, A, Guimaraes, C, Mascarello, A, Gama, F, Ferreira, M, Arruda, P.
登録日2023-11-28
公開日2024-09-04
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Novel Dihydropteridinone Derivatives As Potent Inhibitors of the Understudied Human Kinases Vaccinia-Related Kinase 1 and Casein Kinase 1 delta / epsilon.
J.Med.Chem., 67, 2024
7NOY
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Crystal structure of the heterocyclic toxin methyltransferase from Mycobacterium tuberculosis in complex with substrate 1-hydroxyquinolin-4(1H)-one
分子名称: 1-oxidanylquinolin-4-one, S-ADENOSYL-L-HOMOCYSTEINE, SODIUM ION, ...
著者Denkhaus, L, Sartor, P, Einsle, O, Gerhardt, S, Fetzner, S.
登録日2021-02-26
公開日2021-09-22
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Structural basis of O-methylation of (2-heptyl-)1-hydroxyquinolin-4(1H)-one and related compounds by the heterocyclic toxin methyltransferase Rv0560c of Mycobacterium tuberculosis.
J.Struct.Biol., 213, 2021
8PPG
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Human inositol 1,4,5-trisphosphate 3-kinase A (IP3K) catalytic domain in complex with beta-D-glucopyranosyl 1,3,4,6-tetrakisphosphate/ADP/Mn after reaction
分子名称: ADENOSINE-5'-DIPHOSPHATE, Inositol-trisphosphate 3-kinase A, MANGANESE (II) ION, ...
著者Marquez-Monino, M.A, Gonzalez, B.
登録日2023-07-07
公開日2024-02-28
最終更新日2024-03-27
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献Substrate promiscuity of inositol 1,4,5-trisphosphate kinase driven by structurally-modified ligands and active site plasticity.
Nat Commun, 15, 2024
8PPJ
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Human inositol 1,4,5-trisphosphate 3-kinase A (IP3K) catalytic domain in complex with beta-D-glucopyranosylmethanol 3,4,6,1'-tetrakisphosphate/ADP/Mn after reaction
分子名称: ADENOSINE-5'-DIPHOSPHATE, Inositol-trisphosphate 3-kinase A, MANGANESE (II) ION, ...
著者Marquez-Monino, M.A, Gonzalez, B.
登録日2023-07-07
公開日2024-02-28
最終更新日2024-03-27
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献Substrate promiscuity of inositol 1,4,5-trisphosphate kinase driven by structurally-modified ligands and active site plasticity.
Nat Commun, 15, 2024
8PPE
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Human inositol 1,4,5-trisphosphate 3-kinase A (IP3K) catalytic domain in complex with DL-6-deoxy-6-phosphoryloxymethyl-scyllo-inositol 1,2,4-trisphosphate/ADP/Mn
分子名称: ADENOSINE-5'-DIPHOSPHATE, DL-6-deoxy-6-phosphoryloxymethyl-scyllo-inositol 1,2,4-trisphosphate, GLYCEROL, ...
著者Marquez-Monino, M.A, Gonzalez, B.
登録日2023-07-07
公開日2024-02-28
最終更新日2024-03-27
実験手法X-RAY DIFFRACTION (1.59 Å)
主引用文献Substrate promiscuity of inositol 1,4,5-trisphosphate kinase driven by structurally-modified ligands and active site plasticity.
Nat Commun, 15, 2024
8PPH
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Human inositol 1,4,5-trisphosphate 3-kinase A (IP3K) catalytic domain in complex with alpha-D-glucopyranosyl 1,3,4-trisphosphate/ATP/Mn
分子名称: ADENOSINE-5'-TRIPHOSPHATE, Inositol-trisphosphate 3-kinase A, MANGANESE (II) ION, ...
著者Marquez-Monino, M.A, Gonzalez, B.
登録日2023-07-07
公開日2024-02-28
最終更新日2024-03-27
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Substrate promiscuity of inositol 1,4,5-trisphosphate kinase driven by structurally-modified ligands and active site plasticity.
Nat Commun, 15, 2024
4TU1
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Structure of Toxoplasma gondii fructose 1,6 bisphosphate aldolase
分子名称: Fructose-1,6-bisphosphate aldolase, GLYCEROL
著者Boucher, L.E, Bosch, J, Seattle Structural Genomics Center for Infectious Disease (SSGCID)
登録日2014-06-23
公開日2014-09-03
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Structure of Toxoplasma gondii fructose-1,6-bisphosphate aldolase.
Acta Crystallogr.,Sect.F, 70, 2014
1EX9
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CRYSTAL STRUCTURE OF THE PSEUDOMONAS AERUGINOSA LIPASE COMPLEXED WITH RC-(RP,SP)-1,2-DIOCTYLCARBAMOYL-GLYCERO-3-O-OCTYLPHOSPHONATE
分子名称: CALCIUM ION, LACTONIZING LIPASE, OCTYL-PHOSPHINIC ACID 1,2-BIS-OCTYLCARBAMOYLOXY-ETHYL ESTER
著者Nardini, M, Lang, D.A, Liebeton, K, Jaeger, K.-E, Dijkstra, B.W.
登録日2000-05-02
公開日2000-10-18
最終更新日2024-10-09
実験手法X-RAY DIFFRACTION (2.54 Å)
主引用文献Crystal structure of pseudomonas aeruginosa lipase in the open conformation. The prototype for family I.1 of bacterial lipases.
J.Biol.Chem., 275, 2000
6ZLN
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CLK1 bound with GW807982X (Cpd 8)
分子名称: 1,2-ETHANEDIOL, 4-(6-ethoxypyrazolo[1,5-b]pyridazin-3-yl)-~{N}-[3-methoxy-5-(trifluoromethyl)phenyl]pyrimidin-2-amine, Dual specificity protein kinase CLK1
著者Schroeder, M, Chaikuad, A, Knapp, S, Structural Genomics Consortium (SGC)
登録日2020-06-30
公開日2020-08-26
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献DFG-1 Residue Controls Inhibitor Binding Mode and Affinity, Providing a Basis for Rational Design of Kinase Inhibitor Selectivity.
J.Med.Chem., 63, 2020

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