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5P7D
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BU of 5p7d by Molmil
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 310
分子名称: endothiapepsin
著者Schiebel, J, Heine, A, Klebe, G.
登録日2016-06-28
公開日2016-08-03
最終更新日2021-11-17
実験手法X-RAY DIFFRACTION (1.169 Å)
主引用文献High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits.
Structure, 24, 2016
5P7T
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BU of 5p7t by Molmil
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 326
分子名称: endothiapepsin
著者Schiebel, J, Heine, A, Klebe, G.
登録日2016-06-28
公開日2016-08-03
最終更新日2021-11-17
実験手法X-RAY DIFFRACTION (1.459 Å)
主引用文献High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits.
Structure, 24, 2016
5P86
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BU of 5p86 by Molmil
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 339
分子名称: endothiapepsin
著者Schiebel, J, Heine, A, Klebe, G.
登録日2016-06-28
公開日2016-08-03
最終更新日2021-11-17
実験手法X-RAY DIFFRACTION (1.33 Å)
主引用文献High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits.
Structure, 24, 2016
5P8L
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BU of 5p8l by Molmil
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 354
分子名称: endothiapepsin
著者Schiebel, J, Heine, A, Klebe, G.
登録日2016-06-28
公開日2016-08-03
最終更新日2021-11-17
実験手法X-RAY DIFFRACTION (1.239 Å)
主引用文献High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits.
Structure, 24, 2016
5NLK
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BU of 5nlk by Molmil
Crystal structure of CREBBP bromodomain complexd with US13A
分子名称: CREB-binding protein, ~{N}-[3-acetamido-5-[(5-ethanoyl-2-ethoxy-phenyl)carbamoyl]phenyl]furan-2-carboxamide
著者Zhu, J, Caflisch, A.
登録日2017-04-04
公開日2018-02-21
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Chemical Space Expansion of Bromodomain Ligands Guided by in Silico Virtual Couplings (AutoCouple).
ACS Cent Sci, 4, 2018
7ALR
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BU of 7alr by Molmil
Crystal structure of TD1-gatorbulin1 complex
分子名称: (2~{R})-2-oxidanyl-2-[(6~{S},9~{S},12~{S},15~{S},17~{S})-6,10,12,17-tetramethyl-3-methylidene-7-oxidanyl-2,5,8,11,14-pentakis(oxidanylidene)-13-oxa-1,4,7,10-tetrazabicyclo[13.3.0]octadecan-9-yl]ethanamide, Designed Ankyrin Repeat Protein (DARPIN) D1, GLYCEROL, ...
著者Oliva, M.A, Diaz, J.F.
登録日2020-10-07
公開日2021-03-03
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.93 Å)
主引用文献Gatorbulin-1, a distinct cyclodepsipeptide chemotype, targets a seventh tubulin pharmacological site.
Proc.Natl.Acad.Sci.USA, 118, 2021
5Y0I
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BU of 5y0i by Molmil
Solution structure of arenicin-3 derivative N1
分子名称: NZ17074(N1)
著者Liu, X.H, Wang, J.H.
登録日2017-07-17
公開日2017-07-26
実験手法SOLUTION NMR
主引用文献Antibacterial and detoxifying activity of NZ17074 analogues with multi-layers of selective antimicrobial actions against Escherichia coli and Salmonella enteritidis
Sci Rep, 7, 2017
1OLP
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BU of 1olp by Molmil
Alpha Toxin from Clostridium Absonum
分子名称: ALPHA-TOXIN, CALCIUM ION, ZINC ION
著者Briggs, D.C, Basak, A.K.
登録日2003-08-11
公開日2003-10-23
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Clostridium Absonum Alpha-Toxin: New Insights Into Clostridial Phospholipase C Substrate Binding and Specificity
J.Mol.Biol., 333, 2003
8WY7
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BU of 8wy7 by Molmil
Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor 22
分子名称: 2-[[5-[2-(4-fluoranyl-2,6-dimethyl-phenoxy)-5-(2-oxidanylpropan-2-yl)phenyl]-1-methyl-2-oxidanylidene-pyridin-4-yl]amino]-~{N}-(4-oxidanylcyclohexyl)ethanamide, Bromodomain-containing protein 4
著者Xu, H, Zhao, X, Shen, H, Xu, Y, Wu, X.
登録日2023-10-30
公開日2024-01-24
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (2.83 Å)
主引用文献Discovery of Novel Phenoxyaryl Pyridones as Bromodomain and Extra-Terminal Domain (BET) Inhibitors with High Selectivity for the Second Bromodomain (BD2) to Potentially Treat Acute Myeloid Leukemia.
J.Med.Chem., 67, 2024
8WY3
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BU of 8wy3 by Molmil
Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor 21
分子名称: Bromodomain-containing protein 4, ~{N}-cyclopropyl-2-[[5-[2-(4-fluoranyl-2,6-dimethyl-phenoxy)-5-(2-oxidanylpropan-2-yl)phenyl]-1-methyl-2-oxidanylidene-pyridin-4-yl]amino]ethanamide
著者Xu, H, Zhao, X, Shen, H, Xu, Y, Wu, X.
登録日2023-10-30
公開日2024-01-24
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (2.78 Å)
主引用文献Discovery of Novel Phenoxyaryl Pyridones as Bromodomain and Extra-Terminal Domain (BET) Inhibitors with High Selectivity for the Second Bromodomain (BD2) to Potentially Treat Acute Myeloid Leukemia.
J.Med.Chem., 67, 2024
8WYG
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BU of 8wyg by Molmil
Crystal Structure of the second bromodomain of human BRD2 in complex with the inhibitor 22
分子名称: 2-[[5-[2-(4-fluoranyl-2,6-dimethyl-phenoxy)-5-(2-oxidanylpropan-2-yl)phenyl]-1-methyl-2-oxidanylidene-pyridin-4-yl]amino]-~{N}-(4-oxidanylcyclohexyl)ethanamide, Bromodomain-containing protein 2
著者Xu, H, Zhao, X, Shen, H, Xu, Y, Wu, X.
登録日2023-10-30
公開日2024-01-24
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (3.13 Å)
主引用文献Discovery of Novel Phenoxyaryl Pyridones as Bromodomain and Extra-Terminal Domain (BET) Inhibitors with High Selectivity for the Second Bromodomain (BD2) to Potentially Treat Acute Myeloid Leukemia.
J.Med.Chem., 67, 2024
8WXY
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BU of 8wxy by Molmil
Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor 23
分子名称: 5-[2-(4-fluoranyl-2,6-dimethyl-phenoxy)-5-(2-oxidanylpropan-2-yl)phenyl]-1-methyl-4-[(2-morpholin-4-yl-2-oxidanylidene-ethyl)amino]pyridin-2-one, Bromodomain-containing protein 4, GLYCEROL
著者Xu, H, Zhao, X, Shen, H, Xu, Y, Wu, X.
登録日2023-10-30
公開日2024-01-24
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (2.87 Å)
主引用文献Discovery of Novel Phenoxyaryl Pyridones as Bromodomain and Extra-Terminal Domain (BET) Inhibitors with High Selectivity for the Second Bromodomain (BD2) to Potentially Treat Acute Myeloid Leukemia.
J.Med.Chem., 67, 2024
6VKL
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BU of 6vkl by Molmil
Negative stain reconstruction of the yeast exocyst octameric complex.
分子名称: Exocyst complex component EXO70, Exocyst complex component EXO84, Exocyst complex component SEC10, ...
著者Frost, A, Munson, M.
登録日2020-01-21
公開日2020-07-29
最終更新日2024-03-06
実験手法ELECTRON MICROSCOPY (15 Å)
主引用文献Exocyst structural changes associated with activation of tethering downstream of Rho/Cdc42 GTPases.
J. Cell Biol., 219, 2020
1BI9
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BU of 1bi9 by Molmil
RETINAL DEHYDROGENASE TYPE TWO WITH NAD BOUND
分子名称: CHLORIDE ION, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, RETINAL DEHYDROGENASE TYPE II
著者Newcomer, M.E, Lamb, A.L.
登録日1998-06-23
公開日1999-07-22
最終更新日2023-08-02
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献The structure of retinal dehydrogenase type II at 2.7 A resolution: implications for retinal specificity.
Biochemistry, 38, 1999
8WUL
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BU of 8wul by Molmil
Crystal structure of affinity enhanced TCR in complex with HLA-A*11:01 bound to KRAS-G12V peptide (VVGAVGVGK)
分子名称: Beta-2-microglobulin, KRAS-G12V nonamer peptide, MHC class I antigen, ...
著者Zhang, M.Y, Luo, L.J, Xu, W, Guan, F.H, Wang, X.Y, Zhu, P, Zhang, J.H, Zhou, X.Y, Wang, F, Ye, S.
登録日2023-10-20
公開日2024-05-01
最終更新日2024-05-15
実験手法X-RAY DIFFRACTION (2.36 Å)
主引用文献Identification and affinity enhancement of T-cell receptor targeting a KRAS G12V cancer neoantigen.
Commun Biol, 7, 2024
8WTE
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BU of 8wte by Molmil
Crystal structure of TCR in complex with HLA-A*11:01 bound to KRAS-G12V peptide (VVGAVGVGK)
分子名称: Beta-2-microglobulin, KRAS-G12V nonamer peptide, MHC class I antigen (Fragment), ...
著者Zhang, M.Y, Luo, L.J, Xu, W, Guan, F.H, Wang, X.Y, Zhu, P, Zhang, J.H, Zhou, X.Y, Wang, F, Ye, S.
登録日2023-10-18
公開日2024-05-01
最終更新日2024-05-15
実験手法X-RAY DIFFRACTION (2.17 Å)
主引用文献Identification and affinity enhancement of T-cell receptor targeting a KRAS G12V cancer neoantigen.
Commun Biol, 7, 2024
5GQQ
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BU of 5gqq by Molmil
Structure of ALG-2/HEBP2 Complex
分子名称: CALCIUM ION, CHLORIDE ION, Heme-binding protein 2, ...
著者Liu, X, Ma, J, Zhang, H, Feng, Y.
登録日2016-08-08
公開日2016-11-02
最終更新日2024-03-20
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Structural and Functional Study of Apoptosis-linked Gene-2Heme-binding Protein 2 Interactions in HIV-1 Production.
J. Biol. Chem., 291, 2016
7BTA
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BU of 7bta by Molmil
Crystal structure of Rheb D60K mutant bound to GDP
分子名称: GTP-binding protein Rheb, GUANOSINE-5'-DIPHOSPHATE, PHOSPHATE ION
著者Zhang, C, Zhang, T, Ding, J.
登録日2020-03-31
公開日2020-06-17
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Molecular basis for the functions of dominantly active Y35N and inactive D60K Rheb mutants in mTORC1 signaling.
J Mol Cell Biol, 12, 2020
7BTC
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BU of 7btc by Molmil
Crystal structure of Rheb Y35N mutant bound to GDP
分子名称: GTP-binding protein Rheb, GUANOSINE-5'-DIPHOSPHATE
著者Zhang, C, Zhang, T, Ding, J.
登録日2020-04-01
公開日2020-06-17
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (2.101 Å)
主引用文献Molecular basis for the functions of dominantly active Y35N and inactive D60K Rheb mutants in mTORC1 signaling.
J Mol Cell Biol, 12, 2020
5NXS
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BU of 5nxs by Molmil
Crystal Structure of Human Pro-myostatin Precursor at 4.2 A Resolution with Experimental Phases from SeMet labelling
分子名称: Growth/differentiation factor 8
著者Cotton, T.R, Fischer, G, Hyvonen, M.
登録日2017-05-10
公開日2018-01-17
最終更新日2018-02-21
実験手法X-RAY DIFFRACTION (4.19 Å)
主引用文献Structure of the human myostatin precursor and determinants of growth factor latency.
EMBO J., 37, 2018
7BTD
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BU of 7btd by Molmil
Crystal structure of Rheb Y35N mutant bound to GppNHp
分子名称: GTP-binding protein Rheb, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER
著者Zhang, C, Zhang, T, Ding, J.
登録日2020-04-01
公開日2020-06-17
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Molecular basis for the functions of dominantly active Y35N and inactive D60K Rheb mutants in mTORC1 signaling.
J Mol Cell Biol, 12, 2020
5Y0H
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BU of 5y0h by Molmil
Solution structure of arenicin-3 derivative N6
分子名称: N6
著者Liu, X.H, Wang, J.H.
登録日2017-07-17
公開日2017-07-26
最終更新日2023-06-14
実験手法SOLUTION NMR
主引用文献Antibacterial and detoxifying activity of NZ17074 analogues with multi-layers of selective antimicrobial actions against Escherichia coli and Salmonella enteritidis
Sci Rep, 7, 2017
5Y0J
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BU of 5y0j by Molmil
Solution structure of arenicin-3 derivative N2
分子名称: N2
著者Liu, X.H, Wang, J.H.
登録日2017-07-17
公開日2017-07-26
最終更新日2023-06-14
実験手法SOLUTION NMR
主引用文献Antibacterial and detoxifying activity of NZ17074 analogues with multi-layers of selective antimicrobial actions against Escherichia coli and Salmonella enteritidis
Sci Rep, 7, 2017
5NTU
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BU of 5ntu by Molmil
Crystal Structure of human Pro-myostatin Precursor at 2.6 A Resolution
分子名称: 1,2-ETHANEDIOL, CHLORIDE ION, Growth/differentiation factor 8
著者Cotton, T.R, Fischer, G, Hyvonen, M.
登録日2017-04-28
公開日2018-01-17
最終更新日2018-02-21
実験手法X-RAY DIFFRACTION (2.58 Å)
主引用文献Structure of the human myostatin precursor and determinants of growth factor latency.
EMBO J., 37, 2018
5UOR
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BU of 5uor by Molmil
Structure-Based Design of ASK1 Inhibitors as Potential First-in-Class Agents for Heart Failure
分子名称: 6-{[(2S)-4-methylmorpholin-2-yl]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 5, SULFATE ION
著者Dougan, D.R.
登録日2017-02-01
公開日2017-06-07
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (2.75 Å)
主引用文献Structure-Based Design of ASK1 Inhibitors as Potential Agents for Heart Failure.
ACS Med Chem Lett, 8, 2017

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