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8QGM
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Crystal structure of NAD kinase 1 from Listeria monocytogenes in complex with a di-adenosine derivative
分子名称: 8-[3-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-methyl-amino]prop-1-ynyl]-6-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-[(dimethylsulfamoylamino)methyl]-3,4-bis(oxidanyl)oxolan-2-yl]purine, CITRIC ACID, NAD kinase 1
著者Gelin, M, Labesse, G, Lionne, C.
登録日2023-09-05
公開日2025-03-19
実験手法X-RAY DIFFRACTION (1.66 Å)
主引用文献Crystal structure of NAD kinase 1 from Listeria monocytogenes in complex with a di-adenosine derivative
To Be Published
8QG3
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Crystal structure of NAD kinase 1 from Listeria monocytogenes in complex with a di-adenosine derivative
分子名称: CITRIC ACID, GLYCEROL, NAD kinase 1, ...
著者Gelin, M, Labesse, G, Lionne, C.
登録日2023-09-05
公開日2025-03-19
実験手法X-RAY DIFFRACTION (1.84 Å)
主引用文献Crystal structure of NAD kinase 1 from Listeria monocytogenes in complex with a di-adenosine derivative
To Be Published
8QGG
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Crystal structure of NAD kinase 1 from Listeria monocytogenes in complex with a di-adenosine derivative
分子名称: (2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-[[3-[6-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]prop-2-ynyl-(3-oxidanylpropyl)amino]methyl]oxolane-3,4-diol, CITRIC ACID, GLYCEROL, ...
著者Gelin, M, Labesse, G, Lionne, C.
登録日2023-09-05
公開日2025-03-19
実験手法X-RAY DIFFRACTION (1.59 Å)
主引用文献Crystal structure of NAD kinase 1 from Listeria monocytogenes in complex with a di-adenosine derivative
To Be Published
8HVE
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BU of 8hve by Molmil
Crystal structure of Thaumatin (1 s)
分子名称: 1,2-ETHANEDIOL, L(+)-TARTARIC ACID, Thaumatin I
著者Nam, K.H.
登録日2022-12-26
公開日2023-11-08
最終更新日2024-10-30
実験手法X-RAY DIFFRACTION (1.13 Å)
主引用文献Crystal structure of Thaumatin (1 s)
To Be Published
4ECF
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Crystal structure of an ABC-type phosphate transport system, periplasmic component (LVIS_0633) from Lactobacillus brevis ATCC 367 at 1.55 A resolution
分子名称: 1,2-ETHANEDIOL, ABC-type phosphate transport system, periplasmic component, ...
著者Joint Center for Structural Genomics (JCSG)
登録日2012-03-26
公開日2012-04-11
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献Crystal structure of an ABC-type phosphate transport system, periplasmic component (LVIS_0633) from Lactobacillus brevis ATCC 367 at 1.55 A resolution
To be published
3TOD
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BU of 3tod by Molmil
Crystal Structure of C-lobe of Bovine lactoferrin Complexed with 1-Butyl-1H-Pyrazole-5-carboxylic acid at 1.38 A Resolution
分子名称: 1-butyl-1H-pyrazole-5-carboxylic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CARBONATE ION, ...
著者Shukla, P.K, Gautam, L, Sinha, M, Kaur, P, Sharma, S, Singh, T.P.
登録日2011-09-05
公開日2011-09-21
最終更新日2024-11-20
実験手法X-RAY DIFFRACTION (1.38 Å)
主引用文献Crystal Structure of C-lobe of Bovine lactoferrin Complexed with 1-Butyl-1H-Pyrazole-5-carboxylic acid at 1.38 A Resolution
TO BE PUBLISHED
4Y67
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BU of 4y67 by Molmil
Structure of Plasmodium falciparum DXR in complex with a beta-substituted fosmidomycin analogue, RC176, and manganese
分子名称: 1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplast, MANGANESE (II) ION, ...
著者Sooriyaarachchi, S, Bergfors, T, Jones, T.A, Mowbray, S.L.
登録日2015-02-12
公開日2015-04-01
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Synthesis and Bioactivity of beta-Substituted Fosmidomycin Analogues Targeting 1-Deoxy-d-xylulose-5-phosphate Reductoisomerase.
J.Med.Chem., 58, 2015
4Y6P
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Structure of Plasmodium falciparum DXR in complex with a beta-substituted fosmidomycin analogue, RC177, and manganese
分子名称: 1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplast, CALCIUM ION, ...
著者Sooriyaarachchi, S, Bergfors, T, Jones, T.A, Mowbray, S.L.
登録日2015-02-13
公開日2015-04-01
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Synthesis and Bioactivity of beta-Substituted Fosmidomycin Analogues Targeting 1-Deoxy-d-xylulose-5-phosphate Reductoisomerase.
J.Med.Chem., 58, 2015
6O2L
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BU of 6o2l by Molmil
NMR structure of the 2:1 complex of a carbazole derivative BMVC bound to c-MYC G-quadruplex
分子名称: 3,6-bis[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-9H-carbazole, DNA (5'-D(*TP*GP*AP*GP*GP*GP*TP*GP*GP*GP*TP*AP*GP*GP*GP*TP*GP*GP*GP*TP*AP*A)-3')
著者Lin, C, Liu, W, Yang, D.
登録日2019-02-24
公開日2019-10-23
最終更新日2024-05-01
実験手法SOLUTION NMR
主引用文献Structures of 1:1 and 2:1 complexes of BMVC and MYC promoter G-quadruplex reveal a mechanism of ligand conformation adjustment for G4-recognition.
Nucleic Acids Res., 47, 2019
4E6U
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BU of 4e6u by Molmil
Structure of LpxA from Acinetobacter baumannii at 1.4A resolution (P63 form)
分子名称: 1,2-ETHANEDIOL, Acyl-[acyl-carrier-protein]--UDP-N-acetylglucosamine O-acyltransferase, SULFATE ION
著者Badger, J, Chie-Leon, B, Logan, C, Sridhar, V, Sankaran, B, Zwart, P.H, Nienaber, V.
登録日2012-03-16
公開日2012-12-12
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.41 Å)
主引用文献Structure determination of LpxA from the lipopolysaccharide-synthesis pathway of Acinetobacter baumannii.
Acta Crystallogr.,Sect.F, 68, 2012
4XXX
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BU of 4xxx by Molmil
Structure of PE-PPE domains of ESX-1 secreted protein EspB, C2221
分子名称: CHLORIDE ION, ESX-1 secretion-associated protein EspB, GLYCEROL
著者Piton, J, Pojer, F, Korotkov, K.V.
登録日2015-01-30
公開日2015-02-18
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Structure of EspB, a secreted substrate of the ESX-1 secretion system of Mycobacterium tuberculosis.
J.Struct.Biol., 191, 2015
1TJP
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BU of 1tjp by Molmil
Crystal Structure Of Wild-Type Tryptophan Synthase Complexed With 1-[(2-hydroxylphenyl)amino]3-glycerolphosphate
分子名称: 1-[(2-HYDROXYLPHENYL)AMINO]3-GLYCEROLPHOSPHATE, PYRIDOXAL-5'-PHOSPHATE, SODIUM ION, ...
著者Kulik, V, Hartmann, E, Weyand, M, Frey, M, Gierl, A, Niks, D, Dunn, M.F, Schlichting, I.
登録日2004-06-07
公開日2005-12-27
最終更新日2025-03-26
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献On the structural basis of the catalytic mechanism and the regulation of the alpha subunit of tryptophan synthase from Salmonella typhimurium and BX1 from maize, two evolutionarily related enzymes.
J.Mol.Biol., 352, 2005
9D2A
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BU of 9d2a by Molmil
Crystal structure of (+)-sabinene synthase from Thuja plicata: condition 3
分子名称: 1,2-ETHANEDIOL, COBALT (II) ION, Sabinene synthase
著者Gaynes, M.N, Christianson, D.W.
登録日2024-08-08
公開日2024-11-27
最終更新日2024-12-11
実験手法X-RAY DIFFRACTION (2.21 Å)
主引用文献Structure and Function of Sabinene Synthase, a Monoterpene Cyclase That Generates a Highly Strained [3.1.0] Bicyclic Product.
Biochemistry, 63, 2024
9CZU
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BU of 9czu by Molmil
HPK1 kinase domain T165E,S171E phosphomimetic mutant in complex with compound 9
分子名称: 6-methoxy-4-[(methylamino)methyl]-2-(6-{4-[(2S)-4,4,4-trifluorobutan-2-yl]-4H-1,2,4-triazol-3-yl}pyridin-2-yl)-2,3-dihydro-1H-isoindol-1-one, Mitogen-activated protein kinase kinase kinase kinase 1, SULFATE ION
著者Johnson, E, Mc Tigue, M.
登録日2024-08-05
公開日2024-12-18
最終更新日2025-01-08
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Discovery of PF-07265028, A Selective Small Molecule Inhibitor of Hematopoietic Progenitor Kinase 1 (HPK1) for the Treatment of Cancer.
J.Med.Chem., 67, 2024
9CZT
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HPK1 kinase domain T165E,S171E phosphomimetic mutant in complex with compound 6
分子名称: 4-(aminomethyl)-2-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}-2,3-dihydro-1H-isoindol-1-one, Mitogen-activated protein kinase kinase kinase kinase 1
著者Johnson, E, Mc Tigue, M.
登録日2024-08-05
公開日2024-12-18
最終更新日2025-01-08
実験手法X-RAY DIFFRACTION (1.69 Å)
主引用文献Discovery of PF-07265028, A Selective Small Molecule Inhibitor of Hematopoietic Progenitor Kinase 1 (HPK1) for the Treatment of Cancer.
J.Med.Chem., 67, 2024
9CZW
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HPK1 kinase domain T165E,S171E phosphomimetic mutant in complex with compound 13
分子名称: 6-(dimethylamino)-4-[(methylamino)methyl]-2-[6-(4-propyl-4H-1,2,4-triazol-3-yl)pyridin-2-yl]-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-1-one, Mitogen-activated protein kinase kinase kinase kinase 1
著者Johnson, E, Mc Tigue, M.
登録日2024-08-05
公開日2024-12-18
最終更新日2025-01-08
実験手法X-RAY DIFFRACTION (1.59 Å)
主引用文献Discovery of PF-07265028, A Selective Small Molecule Inhibitor of Hematopoietic Progenitor Kinase 1 (HPK1) for the Treatment of Cancer.
J.Med.Chem., 67, 2024
4ETY
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BU of 4ety by Molmil
Crystal structure of a strand-swapped dimer of Mouse Leukocyte-associated immunoglobulin-like receptor 1 (NYSGRC-006047) Extra Cellular Domain
分子名称: 1,2-ETHANEDIOL, Leukocyte-associated immunoglobulin-like receptor 1
著者Sampathkumar, P, Almo, S.C, New York Structural Genomics Research Consortium (NYSGRC), Atoms-to-Animals: The Immune Function Network (IFN)
登録日2012-04-24
公開日2012-06-06
最終更新日2024-11-06
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Crystal structure of a strand-swapped dimer of Mouse Leukocyte-associated immunoglobulin-like receptor 1 Extra Cellular Domain
to be published
9D00
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BU of 9d00 by Molmil
HPK1 kinase domain T165E,S171E phosphomimetic mutant in complex with compound 53
分子名称: 4-[(1R)-1-aminopropyl]-6-methoxy-2-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}-2,3-dihydro-1H-isoindol-1-one, Mitogen-activated protein kinase kinase kinase kinase 1
著者Johnson, E, McTigue, M, Cronin, C.N.
登録日2024-08-05
公開日2024-12-18
最終更新日2025-01-08
実験手法X-RAY DIFFRACTION (1.951 Å)
主引用文献Discovery of PF-07265028, A Selective Small Molecule Inhibitor of Hematopoietic Progenitor Kinase 1 (HPK1) for the Treatment of Cancer.
J.Med.Chem., 67, 2024
4YK5
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Crystal Structures of mPGES-1 Inhibitor Complexes
分子名称: 2-(2-METHOXYETHOXY)ETHANOL, 3-[1-(4-chlorobenzyl)-5-(2-fluoro-2'-methylbiphenyl-4-yl)-3-methyl-1H-indol-2-yl]-2,2-dimethylpropanoic acid, GLUTATHIONE, ...
著者Luz, J.G, Antonysamy, S, Kuklish, S.L, Fisher, M.J.
登録日2015-03-04
公開日2015-07-15
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.42 Å)
主引用文献Crystal Structures of mPGES-1 Inhibitor Complexes Form a Basis for the Rational Design of Potent Analgesic and Anti-Inflammatory Therapeutics.
J.Med.Chem., 58, 2015
4Y73
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Crystal structure of IRAK4 kinase domain with inhibitor
分子名称: 5-{[(1R,2S)-2-aminocyclohexyl]amino}-N-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide, Interleukin-1 receptor-associated kinase 4
著者Lesburg, C.A.
登録日2015-02-13
公開日2015-05-20
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (2.14 Å)
主引用文献Discovery of 5-Amino-N-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide Inhibitors of IRAK4.
Acs Med.Chem.Lett., 6, 2015
4YC2
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Crystal structure of the stabilized inner domain of clade A/E HIV-1 gp120 from E. coli in complex with the antibody A32.
分子名称: The antibody A32 Fab heavy chain., The antibody A32 Fab light chain., The stabilized inner domain of clade A/E HIV-1 gp120 from E. coli
著者Tolbert, W.D, Gohain, N, Pazgier, M.
登録日2015-02-19
公開日2016-03-02
最終更新日2024-11-06
実験手法X-RAY DIFFRACTION (3.02 Å)
主引用文献Paring Down HIV Env: Design and Crystal Structure of a Stabilized Inner Domain of HIV-1 gp120 Displaying a Major ADCC Target of the A32 Region.
Structure, 24, 2016
4YDK
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Crystal structure of broadly and potently neutralizing antibody C38-VRC16.01 in complex with HIV-1 clade AE strain 93TH057 gp120
分子名称: 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, DI(HYDROXYETHYL)ETHER, ...
著者Zhou, T, Moquin, S, Zheng, A, Kwong, P.D.
登録日2015-02-22
公開日2015-06-03
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (2.051 Å)
主引用文献Structural Repertoire of HIV-1-Neutralizing Antibodies Targeting the CD4 Supersite in 14 Donors.
Cell, 161, 2015
9CMY
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Human DJ-1, 6.5-18.5 min mixing with methylglyoxal, fixed target serial crystallography
分子名称: Protein deglycase DJ-1
著者Zielinski, K, Dolamore, C, Dalton, K, Meisburger, S, Smith, N, Termini, J, Henning, R, Srajer, V, Hekstra, D, Pollack, L, Wilson, M.A.
登録日2024-07-15
公開日2025-03-12
実験手法X-RAY DIFFRACTION (1.69 Å)
主引用文献Resolving DJ-1 Glyoxalase Catalysis Using Mix-and-Inject Serial Crystallography at a Synchrotron.
Biorxiv, 2024
9D52
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Structure of PAK4 in complex with compound 18
分子名称: 1,2-ETHANEDIOL, 2-cyano-N-[3-({6-[(5-cyclopropyl-1,3-thiazol-2-yl)amino]pyrazin-2-yl}amino)bicyclo[1.1.1]pentan-1-yl]acetamide, Serine/threonine-protein kinase PAK 4
著者Boone, C, Suto, R, Olland, A.
登録日2024-08-13
公開日2025-04-02
最終更新日2025-07-16
実験手法X-RAY DIFFRACTION (2.449 Å)
主引用文献Identification of a p21-activated kinase 1 (PAK1) inhibitor with 10-fold selectivity against PAK2.
Bioorg.Med.Chem.Lett., 127, 2025
4YHQ
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Crystal structure of multidrug resistant clinical isolate PR20 with GRL-5010A
分子名称: (3R,3aS,6aS)-4,4-difluorohexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate, CHLORIDE ION, GLYCEROL, ...
著者Agniswamy, J, Weber, I.T.
登録日2015-02-27
公開日2015-06-10
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.3 Å)
主引用文献Substituted Bis-THF Protease Inhibitors with Improved Potency against Highly Resistant Mature HIV-1 Protease PR20.
J.Med.Chem., 58, 2015

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