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PDB: 51630 件
5R33
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BU of 5r33 by Molmil
PanDDA analysis group deposition -- Auto-refined data of Endothiapepsin for ground state model 27, DMSO-Free
分子名称: Endothiapepsin
著者Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G, Weiss, M.S.
登録日2020-02-13
公開日2020-06-03
最終更新日2020-07-08
実験手法X-RAY DIFFRACTION (0.92 Å)
主引用文献F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening.
Structure, 28, 2020
5R3I
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BU of 5r3i by Molmil
PanDDA analysis group deposition -- Auto-refined data of Endothiapepsin for ground state model 42, DMSO-Free
分子名称: Endothiapepsin
著者Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G, Weiss, M.S.
登録日2020-02-13
公開日2020-06-03
最終更新日2020-07-08
実験手法X-RAY DIFFRACTION (1.039 Å)
主引用文献F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening.
Structure, 28, 2020
5R3Y
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BU of 5r3y by Molmil
PanDDA analysis group deposition -- Auto-refined data of Endothiapepsin for ground state model 58, DMSO-Free
分子名称: Endothiapepsin
著者Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G, Weiss, M.S.
登録日2020-02-13
公開日2020-06-03
最終更新日2020-07-08
実験手法X-RAY DIFFRACTION (1.038 Å)
主引用文献F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening.
Structure, 28, 2020
5RBX
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BU of 5rbx by Molmil
PanDDA analysis group deposition -- Endothiapepsin changed state model for fragment F2X-Entry Library D10a
分子名称: 2-methyl-N-(4-methylphenyl)-L-alanine, ACETATE ION, DIMETHYL SULFOXIDE, ...
著者Weiss, M.S, Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G.
登録日2020-03-24
公開日2020-06-03
最終更新日2020-06-17
実験手法X-RAY DIFFRACTION (1 Å)
主引用文献F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening.
Structure, 28, 2020
5RCF
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BU of 5rcf by Molmil
PanDDA analysis group deposition -- Endothiapepsin changed state model for fragment F2X-Entry Library H10b
分子名称: (1R)-1-(4-fluorophenyl)-N-[2-(1H-pyrazol-1-yl)ethyl]ethan-1-amine, ACETATE ION, DIMETHYL SULFOXIDE, ...
著者Weiss, M.S, Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G.
登録日2020-03-24
公開日2020-06-03
最終更新日2020-06-17
実験手法X-RAY DIFFRACTION (1 Å)
主引用文献F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening.
Structure, 28, 2020
5RD2
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BU of 5rd2 by Molmil
PanDDA analysis group deposition -- Endothiapepsin ground state model 24
分子名称: Endothiapepsin
著者Weiss, M.S, Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G.
登録日2020-03-24
公開日2020-06-03
最終更新日2020-06-17
実験手法X-RAY DIFFRACTION (1.08 Å)
主引用文献F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening.
Structure, 28, 2020
5RDF
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BU of 5rdf by Molmil
PanDDA analysis group deposition -- Endothiapepsin ground state model 37
分子名称: ACETATE ION, DI(HYDROXYETHYL)ETHER, Endothiapepsin, ...
著者Weiss, M.S, Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G.
登録日2020-03-24
公開日2020-06-03
最終更新日2020-06-17
実験手法X-RAY DIFFRACTION (0.97 Å)
主引用文献F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening.
Structure, 28, 2020
5RDX
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BU of 5rdx by Molmil
PanDDA analysis group deposition -- Endothiapepsin ground state model 54
分子名称: Endothiapepsin
著者Weiss, M.S, Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G.
登録日2020-03-24
公開日2020-06-03
最終更新日2020-06-17
実験手法X-RAY DIFFRACTION (0.98 Å)
主引用文献F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening.
Structure, 28, 2020
5RBR
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BU of 5rbr by Molmil
PanDDA analysis group deposition -- Endothiapepsin changed state model for fragment F2X-Entry Library C04a
分子名称: 2-hydrazinyl-4-methoxypyrimidine, ACETATE ION, DIMETHYL SULFOXIDE, ...
著者Weiss, M.S, Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G.
登録日2020-03-24
公開日2020-06-03
最終更新日2024-04-24
実験手法X-RAY DIFFRACTION (0.9 Å)
主引用文献F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening.
Structure, 28, 2020
5RC6
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BU of 5rc6 by Molmil
PanDDA analysis group deposition -- Endothiapepsin changed state model for fragment F2X-Entry Library F08b
分子名称: 4-[(methylamino)methyl]phenol, ACETATE ION, DIMETHYL SULFOXIDE, ...
著者Weiss, M.S, Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G.
登録日2020-03-24
公開日2020-06-03
最終更新日2020-06-17
実験手法X-RAY DIFFRACTION (1.18 Å)
主引用文献F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening.
Structure, 28, 2020
5RCL
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BU of 5rcl by Molmil
PanDDA analysis group deposition -- Endothiapepsin ground state model 06
分子名称: Endothiapepsin
著者Weiss, M.S, Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G.
登録日2020-03-24
公開日2020-06-03
最終更新日2020-06-17
実験手法X-RAY DIFFRACTION (1.01 Å)
主引用文献F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening.
Structure, 28, 2020
5RCU
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BU of 5rcu by Molmil
PanDDA analysis group deposition -- Endothiapepsin ground state model 16
分子名称: ACETATE ION, DI(HYDROXYETHYL)ETHER, Endothiapepsin, ...
著者Weiss, M.S, Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G.
登録日2020-03-24
公開日2020-06-03
最終更新日2020-06-17
実験手法X-RAY DIFFRACTION (1.1 Å)
主引用文献F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening.
Structure, 28, 2020
5RDB
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BU of 5rdb by Molmil
PanDDA analysis group deposition -- Endothiapepsin ground state model 33
分子名称: ACETATE ION, DI(HYDROXYETHYL)ETHER, Endothiapepsin, ...
著者Weiss, M.S, Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G.
登録日2020-03-24
公開日2020-06-03
最終更新日2020-06-17
実験手法X-RAY DIFFRACTION (1.04 Å)
主引用文献F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening.
Structure, 28, 2020
5RDP
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BU of 5rdp by Molmil
PanDDA analysis group deposition -- Endothiapepsin ground state model 41
分子名称: Endothiapepsin
著者Weiss, M.S, Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G.
登録日2020-03-24
公開日2020-06-03
最終更新日2020-06-17
実験手法X-RAY DIFFRACTION (0.97 Å)
主引用文献F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening.
Structure, 28, 2020
5SXC
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BU of 5sxc by Molmil
Crystal Structure of PI3Kalpha in complex with fragment 8
分子名称: 5-FLUOROURACIL, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
著者Gabelli, S.B, Vogelstein, B, Miller, M.S, Amzel, L.M.
登録日2016-08-09
公開日2017-02-15
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (3.55 Å)
主引用文献Identification of allosteric binding sites for PI3K alpha oncogenic mutant specific inhibitor design.
Bioorg. Med. Chem., 25, 2017
5SX8
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BU of 5sx8 by Molmil
Crystal Structure of PI3Kalpha in complex with fragments 12 and 15
分子名称: 6-methylpyridin-2-amine, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform, ...
著者Gabelli, S.B, Vogelstein, B, Miller, M.S, Amzel, L.M.
登録日2016-08-09
公開日2017-02-15
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (3.47 Å)
主引用文献Identification of allosteric binding sites for PI3K alpha oncogenic mutant specific inhibitor design.
Bioorg. Med. Chem., 25, 2017
5SXJ
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BU of 5sxj by Molmil
Crystal Structure of PI3Kalpha in complex with fragment 29
分子名称: BENZHYDROXAMIC ACID, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
著者Gabelli, S.B, Vogelstein, B, Miller, M.S, Amzel, L.M.
登録日2016-08-09
公開日2017-02-15
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (3.42 Å)
主引用文献Identification of allosteric binding sites for PI3K alpha oncogenic mutant specific inhibitor design.
Bioorg. Med. Chem., 25, 2017
3NX7
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BU of 3nx7 by Molmil
Crystal structure of the catalytic domain of human MMP12 complexed with the inhibitor N-Hydroxy-2-(N-(2-hydroxyethyl)4-methoxyphenylsulfonamido)acetamide
分子名称: CALCIUM ION, Macrophage metalloelastase, N-hydroxy-N~2~-(2-hydroxyethyl)-N~2~-[(4-methoxyphenyl)sulfonyl]glycinamide, ...
著者Bertini, I, Calderone, V, Fragai, M, Giachetti, A, Loconte, M, Luchinat, C, Maletta, M, Nativi, C, Yeo, K.J.
登録日2010-07-13
公開日2010-07-28
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Exploring the subtleties of drug-receptor interactions: the case of matrix metalloproteinases
J.Am.Chem.Soc., 129, 2007
5SXF
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BU of 5sxf by Molmil
Crystal Structure of PI3Kalpha in complex with fragment 9
分子名称: HYDROXYPHENYL PROPIONIC ACID, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
著者Gabelli, S.B, Vogelstein, B, Miller, M.S, Amzel, L.M.
登録日2016-08-09
公開日2017-02-15
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (3.46 Å)
主引用文献Identification of allosteric binding sites for PI3K alpha oncogenic mutant specific inhibitor design.
Bioorg. Med. Chem., 25, 2017
5SXK
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BU of 5sxk by Molmil
Crystal Structure of PI3Kalpha in complex with fragment 18
分子名称: 2-methylbenzene-1,3-diamine, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
著者Gabelli, S.B, Vogelstein, B, Miller, M.S, Amzel, L.M.
登録日2016-08-09
公開日2017-02-15
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (3.55 Å)
主引用文献Identification of allosteric binding sites for PI3K alpha oncogenic mutant specific inhibitor design.
Bioorg. Med. Chem., 25, 2017
6EKW
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BU of 6ekw by Molmil
Direct-evolutioned unspecific peroxygenase from Agrocybe aegerita, in complex with naphthalene
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, Aromatic peroxygenase, CHLORIDE ION, ...
著者Ramirez-Escudero, M, Sanz-Aparicio, J.
登録日2017-09-27
公開日2018-12-12
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.43 Å)
主引用文献Structural Insights into the Substrate Promiscuity of a Laboratory-Evolved Peroxygenase.
Acs Chem.Biol., 13, 2018
2PJ8
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BU of 2pj8 by Molmil
CRYSTAL STRUCTURE OF ACTIVATED PORCINE PANCREATIC CARBOXYPEPTIDASE B 2-(3-Aminomethyl-phenyl)-3-{[(R)-1-(biphenyl-4-sulfonylamino)-2-methyl-propyl]-hydroxy-phosphinoyl}-propionic acid COMPLEX
分子名称: (2S)-2-[3-(AMINOMETHYL)PHENYL]-3-[(R)-{(1R)-1-[(BIPHENYL-4-YLSULFONYL)AMINO]-2-METHYLPROPYL}(HYDROXY)PHOSPHORYL]PROPANOIC ACID, Carboxypeptidase B, ZINC ION
著者Adler, M, Whitlow, M.
登録日2007-04-15
公開日2008-01-22
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Structures of potent selective peptide mimetics bound to carboxypeptidase B.
Acta Crystallogr.,Sect.D, 64, 2008
3KJD
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BU of 3kjd by Molmil
Human poly(ADP-ribose) polymerase 2, catalytic fragment in complex with an inhibitor ABT-888
分子名称: (2R)-2-(7-carbamoyl-1H-benzimidazol-2-yl)-2-methylpyrrolidinium, GLYCEROL, Poly [ADP-ribose] polymerase 2
著者Karlberg, T, Schutz, P, Arrowsmith, C.H, Berglund, H, Bountra, C, Collins, R, Edwards, A.M, Flodin, S, Flores, A, Graslund, S, Hammarstrom, M, Johansson, A, Johansson, I, Kallas, A, Kotenyova, T, Kotzsch, A, Kraulis, P, Nielsen, T.K, Moche, M, Nordlund, P, Nyman, T, Persson, C, Roos, A.K, Siponen, M.I, Thorsell, A.G, Tresaugues, L, Van Den Berg, S, Weigelt, J, Welin, M, Wisniewska, M, Schuler, H, Structural Genomics Consortium (SGC)
登録日2009-11-03
公開日2009-11-17
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Crystal structure of the catalytic domain of human PARP2 in complex with PARP inhibitor ABT-888.
Biochemistry, 49, 2010
5IXT
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BU of 5ixt by Molmil
The crystal structure of the Arabidopsis receptor kinase HAESA LRR ectdomain in complex with a N-terminal extended IDA peptide hormone ligand.
分子名称: 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ...
著者Santiago, J, Hothorn, M.
登録日2016-03-23
公開日2016-04-20
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.94 Å)
主引用文献Mechanistic insight into a peptide hormone signaling complex mediating floral organ abscission.
Elife, 5, 2016
8IEG
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BU of 8ieg by Molmil
Bre1(mRBD-RING)/Rad6-Ub/nucleosome complex
分子名称: DNA (147-MER), E3 ubiquitin-protein ligase BRE1, Histone H2A type 1-B/E, ...
著者Ai, H, Deng, Z, Pan, M, Liu, L.
登録日2023-02-15
公開日2023-09-06
最終更新日2023-09-20
実験手法ELECTRON MICROSCOPY (3.44 Å)
主引用文献Mechanistic insights into nucleosomal H2B monoubiquitylation mediated by yeast Bre1-Rad6 and its human homolog RNF20/RNF40-hRAD6A.
Mol.Cell, 83, 2023

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件を2024-08-28に公開中

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