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7MDP
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BU of 7mdp by Molmil
KRas G12C in complex with G-2897
分子名称: 1,2-ETHANEDIOL, 2,5,8,11,14,17-HEXAOXANONADECAN-19-OL, 4-(trifluoromethyl)-1,3-benzothiazol-2-amine, ...
著者Oh, A, Frank, Y, Wang, W.
登録日2021-04-05
公開日2022-03-16
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.96 Å)
主引用文献Conformation-locking antibodies for the discovery and characterization of KRAS inhibitors.
Nat.Biotechnol., 40, 2022
7RP3
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BU of 7rp3 by Molmil
Crystal structure of GNE-1952 alkylated KRAS G12C in complex with 2H11 CLAMP
分子名称: 1,2-ETHANEDIOL, 1-[4-[6-chloranyl-7-(5-methyl-1~{H}-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]propan-1-one, GLYCEROL, ...
著者Oh, A, Tam, C, Wang, W.
登録日2021-08-03
公開日2022-03-16
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Conformation-locking antibodies for the discovery and characterization of KRAS inhibitors.
Nat.Biotechnol., 40, 2022
7RP2
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BU of 7rp2 by Molmil
Crystal structure of Kas G12C in complex with 2H11 CLAMP
分子名称: 1,2-ETHANEDIOL, CACODYLATE ION, GTPase KRas, ...
著者Oh, A, Tam, C, Wang, W.
登録日2021-08-03
公開日2022-03-16
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Conformation-locking antibodies for the discovery and characterization of KRAS inhibitors.
Nat.Biotechnol., 40, 2022
7RP4
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BU of 7rp4 by Molmil
Crystal structure of KRAS G12C in complex with GNE-1952
分子名称: 1-[4-[6-chloranyl-7-(5-methyl-1~{H}-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]propan-1-one, GLYCEROL, GUANOSINE-5'-DIPHOSPHATE, ...
著者Oh, A, Tam, C, Wang, W.
登録日2021-08-03
公開日2022-03-16
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.15 Å)
主引用文献Conformation-locking antibodies for the discovery and characterization of KRAS inhibitors.
Nat.Biotechnol., 40, 2022
3G6J
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BU of 3g6j by Molmil
C3b in complex with a C3b specific Fab
分子名称: CALCIUM ION, Complement C3 alpha chain, Complement C3 beta chain, ...
著者Wiesmann, C.
登録日2009-02-06
公開日2009-03-10
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (3.1 Å)
主引用文献Structural and Functional Analysis of a C3b-specific Antibody That Selectively Inhibits the Alternative Pathway of Complement
J.Biol.Chem., 284, 2009
6U2H
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BU of 6u2h by Molmil
BRAF dimer bound to 14-3-3
分子名称: 14-3-3 protein zeta/delta, 2-{4-[(1E)-1-(hydroxyimino)-2,3-dihydro-1H-inden-5-yl]-3-(pyridin-4-yl)-1H-pyrazol-1-yl}ethanol, Serine/threonine-protein kinase B-raf
著者Liau, N.P.D, Hymowitz, S.G, Sudhamsu, J.
登録日2019-08-19
公開日2019-08-28
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Negative regulation of RAF kinase activity by ATP is overcome by 14-3-3-induced dimerization.
Nat.Struct.Mol.Biol., 27, 2020
6U2G
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BU of 6u2g by Molmil
BRAF-MEK complex with AMP-PCP bound to BRAF
分子名称: Dual specificity mitogen-activated protein kinase kinase 1, MAGNESIUM ION, PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER, ...
著者Liau, N.P.D, Wendorff, T, Hymowitz, S, Sudhamsu, J.
登録日2019-08-19
公開日2019-08-28
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.886 Å)
主引用文献Negative regulation of RAF kinase activity by ATP is overcome by 14-3-3-induced dimerization.
Nat.Struct.Mol.Biol., 27, 2020
8VW5
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BU of 8vw5 by Molmil
Crystal structure of Cbl-b TKB bound to compound 2
分子名称: CALCIUM ION, E3 ubiquitin-protein ligase CBL-B, MAGNESIUM ION, ...
著者Yu, C, Murray, J, Hsu, P.L.
登録日2024-01-31
公開日2024-07-03
実験手法X-RAY DIFFRACTION (1.76 Å)
主引用文献Optimization of a Novel DEL Hit That Binds in the Cbl-b SH2 Domain and Blocks Substrate Binding.
Acs Med.Chem.Lett., 15, 2024
8VW4
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BU of 8vw4 by Molmil
Crystal structure of Cbl-b TKB bound to compound 26
分子名称: (7-methoxy-2-{2-[(1S,3S,4S)-3-(3-methoxy-2-methyl-5-nitrophenyl)-1-methyl-5-oxo-1,5-dihydroimidazo[1,5-a]pyridin-2(3H)-yl]-2-oxoethoxy}quinolin-8-yl)acetic acid, DI(HYDROXYETHYL)ETHER, E3 ubiquitin-protein ligase CBL-B, ...
著者Yu, C, Murray, J, Hsu, P.L.
登録日2024-01-31
公開日2024-07-03
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Optimization of a Novel DEL Hit That Binds in the Cbl-b SH2 Domain and Blocks Substrate Binding.
Acs Med.Chem.Lett., 15, 2024
4EJF
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BU of 4ejf by Molmil
Allosteric peptides that bind to a caspase zymogen and mediate caspase tetramerization
分子名称: Caspase-6, PHOSPHATE ION, phage-derived peptide 419
著者Murray, J.M.
登録日2012-04-06
公開日2012-06-20
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (2.6465 Å)
主引用文献Allosteric peptides bind a caspase zymogen and mediate caspase tetramerization.
Nat.Chem.Biol., 8, 2012
2M0X
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BU of 2m0x by Molmil
Solution structure of U14Ub1, an engineered ubiquitin variant with increased affinity for USP14
分子名称: engineered ubiquitin variant
著者Phillips, A.H, Fairbrother, W.J, Corn, J.E.
登録日2012-11-08
公開日2013-06-26
最終更新日2024-05-15
実験手法SOLUTION NMR
主引用文献Conformational dynamics control ubiquitin-deubiquitinase interactions and influence in vivo signaling.
Proc.Natl.Acad.Sci.USA, 110, 2013
4E4L
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BU of 4e4l by Molmil
JAK1 kinase (JH1 domain) in complex with compound 30
分子名称: 1-[4-methyl-1-(methylsulfonyl)piperidin-4-yl]-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine, Tyrosine-protein kinase JAK1
著者Eigenbrot, C.
登録日2012-03-13
公開日2012-05-30
最終更新日2012-07-11
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Identification of Imidazo-Pyrrolopyridines as Novel and Potent JAK1 Inhibitors.
J.Med.Chem., 55, 2012
4E4M
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BU of 4e4m by Molmil
JAK2 kinase (JH1 domain) in complex with compound 30
分子名称: 1-[4-methyl-1-(methylsulfonyl)piperidin-4-yl]-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine, Tyrosine-protein kinase JAK2
著者Eigenbrot, C.
登録日2012-03-13
公開日2012-05-30
最終更新日2023-12-06
実験手法X-RAY DIFFRACTION (2.25 Å)
主引用文献Identification of Imidazo-Pyrrolopyridines as Novel and Potent JAK1 Inhibitors.
J.Med.Chem., 55, 2012
4E5W
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BU of 4e5w by Molmil
JAK1 kinase (JH1 domain) in complex with compound 26
分子名称: DI(HYDROXYETHYL)ETHER, Tyrosine-protein kinase JAK1, [4-(imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl)piperidin-1-yl][(2S)-1-(propan-2-yl)pyrrolidin-2-yl]methanone
著者Murray, J.M.
登録日2012-03-14
公開日2012-05-30
最終更新日2012-07-11
実験手法X-RAY DIFFRACTION (1.86 Å)
主引用文献Identification of Imidazo-Pyrrolopyridines as Novel and Potent JAK1 Inhibitors.
J.Med.Chem., 55, 2012
7TYQ
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BU of 7tyq by Molmil
TEAD2 bound to Compound 1
分子名称: Transcriptional enhancer factor TEF-4, ethyl (8S)-7-oxo-5-[4-(trifluoromethyl)phenyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxylate
著者Noland, C.L, Fong, R.
登録日2022-02-14
公開日2023-05-03
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (1.88 Å)
主引用文献Novel mechanism of YAP-TEAD inhibition results in targeted chromatin remodeling and reveals an expanded Hippo dependent landscape in cancers
To Be Published
7TYU
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BU of 7tyu by Molmil
TEAD2 bound to Compound 2
分子名称: (3R)-1-[(8S)-5-(4-cyclohexylphenyl)-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonyl]pyrrolidine-3-carbonitrile, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Transcriptional enhancer factor TEF-4
著者Noland, C.L, Fong, R.
登録日2022-02-14
公開日2023-05-03
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (1.78 Å)
主引用文献Novel mechanism of YAP-TEAD inhibition results in targeted chromatin remodeling and reveals an expanded Hippo dependent landscape in cancers
To Be Published
7TYP
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BU of 7typ by Molmil
TEAD2 bound to GNE-7883
分子名称: (8S)-5-(4-cyclohexylphenyl)-3-[3-(fluoromethyl)azetidine-1-carbonyl]-2-(3-methylpyrazin-2-yl)pyrazolo[1,5-a]pyrimidin-7(4H)-one, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Transcriptional enhancer factor TEF-4
著者Noland, C.L, Fong, R.
登録日2022-02-14
公開日2023-05-03
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Novel mechanism of YAP-TEAD inhibition results in targeted chromatin remodeling and reveals an expanded Hippo dependent landscape in cancers
To Be Published
2ICE
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BU of 2ice by Molmil
CRIg bound to C3c
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, Complement C3 alpha chain, ...
著者Wiesmann, C.
登録日2006-09-12
公開日2006-11-07
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (3.1 Å)
主引用文献Structure of C3b in complex with CRIg gives insights into regulation of complement activation.
Nature, 444, 2006
2ICC
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BU of 2icc by Molmil
Extracellular Domain of CRIg
分子名称: V-set and immunoglobulin domain-containing protein 4
著者Wiesmann, C.
登録日2006-09-12
公開日2006-11-07
最終更新日2017-10-18
実験手法X-RAY DIFFRACTION (1.2 Å)
主引用文献Structure of C3b in complex with CRIg gives insights into regulation of complement activation.
Nature, 444, 2006
2ICF
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BU of 2icf by Molmil
CRIg bound to C3b
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, Complement C3 alpha chain, ...
著者Wiesmann, C.
登録日2006-09-12
公開日2006-11-07
最終更新日2020-07-29
実験手法X-RAY DIFFRACTION (4.1 Å)
主引用文献Structure of C3b in complex with CRIg gives insights into regulation of complement activation.
Nature, 444, 2006
6CHN
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BU of 6chn by Molmil
Phosphopantetheine adenylyltransferase (CoaD) in complex with methyl (R)-4-(3-(2-cyano-1-((5-methyl-7-oxo-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino)ethyl)phenoxy)piperidine-1-carboxylate
分子名称: DI(HYDROXYETHYL)ETHER, Phosphopantetheine adenylyltransferase, SULFATE ION, ...
著者Mamo, M, Appleton, B.A.
登録日2018-02-22
公開日2018-04-04
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (2.03 Å)
主引用文献Discovery and Optimization of Phosphopantetheine Adenylyltransferase Inhibitors with Gram-Negative Antibacterial Activity.
J. Med. Chem., 61, 2018
6CHO
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BU of 6cho by Molmil
Phosphopantetheine adenylyltransferase (CoaD) in complex with (R)-2-((1-(3-(4-methoxyphenoxy)phenyl)ethyl)amino)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
分子名称: 2-({(1R)-1-[3-(4-methoxyphenoxy)phenyl]ethyl}amino)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7(6H)-one, Phosphopantetheine adenylyltransferase, SULFATE ION, ...
著者Mamo, M, Appleton, B.A.
登録日2018-02-22
公開日2018-04-04
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Discovery and Optimization of Phosphopantetheine Adenylyltransferase Inhibitors with Gram-Negative Antibacterial Activity.
J. Med. Chem., 61, 2018
6CKW
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BU of 6ckw by Molmil
Phosphopantetheine adenylyltransferase (CoaD) in complex with (R)-3-((7-(((S)-2-amino-2-(2-methoxyphenyl)ethyl)amino)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino)-3-(3-chlorophenyl)propanenitrile
分子名称: (3R)-3-[(7-{[(2S)-2-amino-2-(2-methoxyphenyl)ethyl]amino}-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]-3-(3-chlorophenyl)propanenitrile, DIMETHYL SULFOXIDE, Phosphopantetheine adenylyltransferase, ...
著者Mamo, M, Appleton, B.A.
登録日2018-03-01
公開日2018-04-04
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (2.06 Å)
主引用文献Discovery and Optimization of Phosphopantetheine Adenylyltransferase Inhibitors with Gram-Negative Antibacterial Activity.
J. Med. Chem., 61, 2018
6CHM
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BU of 6chm by Molmil
Phosphopantetheine adenylyltransferase (CoaD) in complex with N-(2-(5-methoxy-1H-indol-3-yl)ethyl)pivalamide
分子名称: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2,2-dimethylpropanamide, Phosphopantetheine adenylyltransferase, SULFATE ION
著者Mamo, M, Appleton, B.A.
登録日2018-02-22
公開日2018-04-04
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (2.28 Å)
主引用文献Discovery and Optimization of Phosphopantetheine Adenylyltransferase Inhibitors with Gram-Negative Antibacterial Activity.
J. Med. Chem., 61, 2018
6CHP
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BU of 6chp by Molmil
Phosphopantetheine adenylyltransferase (CoaD) in complex with methyl (R)-4-(3-(2-cyano-1-((5-methyl-1H-imidazo[4,5-b]pyridin-2-yl)amino)ethyl)benzyl)piperidine-1-carboxylate
分子名称: Phosphopantetheine adenylyltransferase, SULFATE ION, TETRAETHYLENE GLYCOL, ...
著者Mamo, M, Appleton, B.A.
登録日2018-02-22
公開日2018-04-04
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (1.94 Å)
主引用文献Discovery and Optimization of Phosphopantetheine Adenylyltransferase Inhibitors with Gram-Negative Antibacterial Activity.
J. Med. Chem., 61, 2018

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