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5HVU
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Rho-associated protein kinase 1 (ROCK 1) in complex with a pyridine thiazole piperidine inhibitor
分子名称: 2-{3-[3-(piperidin-4-yl)propoxy]phenyl}-N-[4-(pyridin-4-yl)-1,3-thiazol-2-yl]acetamide, Rho-associated protein kinase 1
著者Jacobs, M.J.
登録日2016-01-28
公開日2017-02-08
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献ROCK inhibitors 2. Improving potency, selectivity and solubility through the application of rationally designed solubilizing groups.
Bioorg. Med. Chem. Lett., 2018
5HY8
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BU of 5hy8 by Molmil
Glycation restrains allosteric transition in hemoglobin: The molecular basis of oxidative stress under hyperglycemic conditions in diabetes
分子名称: Hemoglobin subunit alpha, Hemoglobin subunit beta, OXYGEN MOLECULE, ...
著者Saraswathi, N.T, Pannu, N.S, Syakhovich, V.E, Saurabh, A, Bokut, S.B, Moras, D, Ruff, M.
登録日2016-02-01
公開日2017-02-01
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Glycation restrains allosteric transition in hemoglobin: The molecular basis of oxidative stress under hyperglycemic conditions in diabetes
To Be Published
8SBD
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BU of 8sbd by Molmil
Cryo-EM structure of insulin amyloid-like fibril that is composed of two antiparallel protofilaments
分子名称: Insulin A chain, Insulin B chain
著者Wang, L.W, Hall, C, Uchikawa, E, Chen, D.L, Choi, E, Zhang, X.W, Bai, X.C.
登録日2023-04-03
公開日2023-08-30
最終更新日2023-09-27
実験手法ELECTRON MICROSCOPY (3.2 Å)
主引用文献Structural basis of insulin fibrillation.
Sci Adv, 9, 2023
5KSI
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BU of 5ksi by Molmil
Crystal structure of deoxygenated hemoglobin in complex with sphingosine phosphate and 2,3-Bisphosphoglycerate
分子名称: (2R)-2,3-diphosphoglyceric acid, (2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl dihydrogen phosphate, Hemoglobin subunit alpha, ...
著者Ahmed, M.H, Safo, M.K, Xia, Y.
登録日2016-07-08
公開日2017-07-26
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Structural and Functional Insight of Sphingosine 1-Phosphate-Mediated Pathogenic Metabolic Reprogramming in Sickle Cell Disease.
Sci Rep, 7, 2017
5HZ8
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BU of 5hz8 by Molmil
FABP4_3 in complex with 6,8-Dichloro-4-phenyl-2-piperidin-1-yl-quinoline-3-carboxylic acid
分子名称: 6,8-dichloro-4-phenyl-2-(piperidin-1-yl)quinoline-3-carboxylic acid, DIMETHYL SULFOXIDE, Fatty acid-binding protein, ...
著者Ehler, A, Rudolph, M.G.
登録日2016-02-02
公開日2016-12-14
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.12 Å)
主引用文献Design and synthesis of selective, dual fatty acid binding protein 4 and 5 inhibitors.
Bioorg. Med. Chem. Lett., 26, 2016
5HZE
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BU of 5hze by Molmil
Mek1 adopts DFG-out conformation when bound to an analog of E6201.
分子名称: (3S,4R,8S,9S,11E)-8,9,16-trihydroxy-3,4-dimethyl-14-(methylamino)-3,4,5,6,9,10-hexahydro-1H-2-benzoxacyclotetradecine-1,7(8H)-dione, Dual specificity mitogen-activated protein kinase kinase 1, MAGNESIUM ION
著者Larsen, N.A, Bloudoff, K.
登録日2016-02-02
公開日2017-05-03
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Mek1 adopts DFG-out conformation when bound to an analog of E6201.
To Be Published
5KTI
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BU of 5kti by Molmil
Structure of cow mincle complexed with KMJ1
分子名称: 2,3-dimethoxybenzoic acid, CALCIUM ION, TRIETHYLENE GLYCOL, ...
著者Feinberg, H, Rambaruth, N.D.S, Jegouzo, S.A.F, Jacobsen, K.M, Djurhuus, R, Poulsen, T.B, Taylor, M.E, Drickamer, K, Weis, W.I.
登録日2016-07-11
公開日2016-08-31
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Binding Sites for Acylated Trehalose Analogs of Glycolipid Ligands on an Extended Carbohydrate Recognition Domain of the Macrophage Receptor Mincle.
J.Biol.Chem., 291, 2016
7ROV
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BU of 7rov by Molmil
KRAS G12D Mutant in complex with GMPPCP and cyclic peptide MP-9903
分子名称: Cyclic peptide MP-9903, GLYCEROL, Isoform 2B of GTPase KRas, ...
著者Orth, P.
登録日2021-08-02
公開日2021-09-22
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.32 Å)
主引用文献Discovery of cell active macrocyclic peptides with on-target inhibition of KRAS signaling.
Chem Sci, 12, 2021
5KW6
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BU of 5kw6 by Molmil
Two Tandem RRM Domains of PUF60 Bound to an AdML Pre-mRNA 3' Splice Site Analogue with a Modified Binding-Site Nucleic Acid Base
分子名称: DNA (30-MER), Poly(U)-binding-splicing factor PUF60
著者Crichlow, G.V, Hsiao, H.-H, Albright, R, Lolis, E.J, Braddock, D.T.
登録日2016-07-15
公開日2017-08-23
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (1.91 Å)
主引用文献Unraveling the mechanism of recognition of the 3' splice site of the adenovirus major late promoter intron by the alternative splicing factor PUF60.
Plos One, 15, 2020
5HZ9
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BU of 5hz9 by Molmil
human FABP3 in complex with 6-Chloro-2-methyl-4-phenyl-quinoline-3-carboxylic acid
分子名称: 6-chloranyl-2-methyl-4-phenyl-quinoline-3-carboxylic acid, CHLORIDE ION, Fatty acid-binding protein, ...
著者Ehler, A, Rudolph, M.G.
登録日2016-02-02
公開日2016-12-14
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Design and synthesis of selective, dual fatty acid binding protein 4 and 5 inhibitors.
Bioorg. Med. Chem. Lett., 26, 2016
5KWL
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BU of 5kwl by Molmil
expanded poliovirus in complex with VHH 10E
分子名称: VHH 10E, VP1, VP2, ...
著者Strauss, M, Schotte, L, Filman, D.J, Hogle, J.M.
登録日2016-07-18
公開日2016-11-02
最終更新日2019-12-18
実験手法ELECTRON MICROSCOPY (4.5 Å)
主引用文献Cryo-electron Microscopy Structures of Expanded Poliovirus with VHHs Sample the Conformational Repertoire of the Expanded State.
J. Virol., 91, 2017
5HCK
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BU of 5hck by Molmil
HUMAN HCK SH3 DOMAIN, NMR, MINIMIZED AVERAGE STRUCTURE
分子名称: HEMATOPOIETIC CELL KINASE
著者Horita, D.A, Baldisseri, D.M, Zhang, W, Altieri, A.S, Smithgall, T.E, Gmeiner, W.H, Byrd, R.A.
登録日1998-03-09
公開日1998-06-17
最終更新日2024-05-01
実験手法SOLUTION NMR
主引用文献Solution structure of the human Hck SH3 domain and identification of its ligand binding site.
J.Mol.Biol., 278, 1998
5KXO
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BU of 5kxo by Molmil
Hen Egg White Lysozyme at 278K, Data set 1
分子名称: Lysozyme C, SODIUM ION
著者Russi, S, Gonzalez, A, Kenner, L.R, Keedy, D.A, Fraser, J.S, van den Bedem, H.
登録日2016-07-20
公開日2016-09-07
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.2 Å)
主引用文献Conformational variation of proteins at room temperature is not dominated by radiation damage.
J Synchrotron Radiat, 24, 2017
8SSO
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BU of 8sso by Molmil
AurA bound to danusertib and inhibiting monobody Mb2
分子名称: 1,2-ETHANEDIOL, ACETATE ION, Aurora kinase A, ...
著者Ludewig, H, Kim, C, Kern, D.
登録日2023-05-08
公開日2023-09-06
実験手法X-RAY DIFFRACTION (1.97 Å)
主引用文献A biophysical framework for double-drugging kinases.
Proc.Natl.Acad.Sci.USA, 120, 2023
5HBI
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BU of 5hbi by Molmil
SCAPHARCA DIMERIC HEMOGLOBIN, MUTANT T72I, CO-LIGANDED FORM
分子名称: CARBON MONOXIDE, HEMOGLOBIN, PROTOPORPHYRIN IX CONTAINING FE
著者Royer Junior, W.E.
登録日1998-06-24
公開日1998-11-11
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Mutational destabilization of the critical interface water cluster in Scapharca dimeric hemoglobin: structural basis for altered allosteric activity.
J.Mol.Biol., 284, 1998
5KXV
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BU of 5kxv by Molmil
Structure Proteinase K at 0.98 Angstroms
分子名称: CALCIUM ION, GLYCEROL, NITRATE ION, ...
著者Masuda, T, Suzuki, M, Inoue, S, Numata, K, Sugahara, M.
登録日2016-07-20
公開日2017-06-07
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (0.98 Å)
主引用文献Atomic resolution structure of serine protease proteinase K at ambient temperature.
Sci Rep, 7, 2017
8DYC
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BU of 8dyc by Molmil
Human CYP3A4 bound to a substrate
分子名称: 2-butyl-6-(butylamino)-1H-benzo[de]isoquinoline-1,3(2H)-dione, Cytochrome P450 3A4, GLYCEROL, ...
著者Sevrioukova, I.F.
登録日2022-08-04
公開日2022-10-26
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Crystal Structure of CYP3A4 Complexed with Fluorol Identifies the Substrate Access Channel as a High-Affinity Ligand Binding Site.
Int J Mol Sci, 23, 2022
8SSP
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BU of 8ssp by Molmil
AurA bound to danusertib and activating monobody Mb1
分子名称: 1,2-ETHANEDIOL, 1,3-PROPANDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ...
著者Ludewig, H, Kim, C, Kern, D.
登録日2023-05-08
公開日2023-09-06
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献A biophysical framework for double-drugging kinases.
Proc.Natl.Acad.Sci.USA, 120, 2023
8DOH
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BU of 8doh by Molmil
Dehaloperoxidase B in complex with Bisphenol F
分子名称: 4,4'-methylenediphenol, Dehaloperoxidase B, GLYCEROL, ...
著者de Serrano, V.S, Yun, D, Ghiladi, R.
登録日2022-07-13
公開日2022-11-02
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献Oxidation of bisphenol A (BPA) and related compounds by the multifunctional catalytic globin dehaloperoxidase.
J.Inorg.Biochem., 238, 2023
5L15
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BU of 5l15 by Molmil
The crystal structure of neuraminidase in complex with oseltamivir from A/Shanghai/2/2013 (H7N9) influenza virus
分子名称: (3R,4R,5S)-4-(acetylamino)-5-amino-3-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ...
著者Yang, H, Stevens, J.
登録日2016-07-28
公開日2017-08-09
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Drug Susceptibility Evaluation of an Influenza A(H7N9) Virus by Analyzing Recombinant Neuraminidase Proteins.
J. Infect. Dis., 216, 2017
5L1V
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BU of 5l1v by Molmil
X-ray Structure of M81C mutant of Cytochrome P450 PntM with pentalenolactone F
分子名称: PROTOPORPHYRIN IX CONTAINING FE, Pentalenolactone synthase, pentalenolactone F
著者Duan, L, Jogl, G, Cane, D.E.
登録日2016-07-29
公開日2016-09-14
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.12 Å)
主引用文献The Cytochrome P450-Catalyzed Oxidative Rearrangement in the Final Step of Pentalenolactone Biosynthesis: Substrate Structure Determines Mechanism.
J.Am.Chem.Soc., 138, 2016
5KXL
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BU of 5kxl by Molmil
Hen Egg White Lysozyme at 100K, Data set 2
分子名称: ACETATE ION, CHLORIDE ION, Lysozyme C, ...
著者Russi, S, Gonzalez, A, Kenner, L.R, Keedy, D.A, Fraser, J.S, van den Bedem, H.
登録日2016-07-20
公開日2016-09-07
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.198 Å)
主引用文献Conformational variation of proteins at room temperature is not dominated by radiation damage.
J Synchrotron Radiat, 24, 2017
5KXS
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BU of 5kxs by Molmil
Hen Egg White Lysozyme at 278K, Data set 4
分子名称: Lysozyme C, SODIUM ION
著者Russi, S, Gonzalez, A, Kenner, L.R, Keedy, D.A, Fraser, J.S, van den Bedem, H.
登録日2016-07-20
公開日2016-09-07
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.2 Å)
主引用文献Conformational variation of proteins at room temperature is not dominated by radiation damage.
J Synchrotron Radiat, 24, 2017
8DOG
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BU of 8dog by Molmil
Dehaloperoxidase B in complex with Bisphenol E
分子名称: 4-[1-(4-hydroxyphenyl)ethyl]phenol, Dehaloperoxidase B, GLYCEROL, ...
著者de Serrano, V.S, Yun, D, Ghiladi, R.
登録日2022-07-13
公開日2022-11-02
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (1.48 Å)
主引用文献Oxidation of bisphenol A (BPA) and related compounds by the multifunctional catalytic globin dehaloperoxidase.
J.Inorg.Biochem., 238, 2023
8DOJ
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BU of 8doj by Molmil
Dehaloperoxidase B in complex with 3,3'-Biphenol
分子名称: (1P)-[1,1'-biphenyl]-3,3'-diol, Dehaloperoxidase B, GLYCEROL, ...
著者de Serrano, V.S, Yun, D, Ghiladi, R.
登録日2022-07-13
公開日2022-11-02
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (1.3 Å)
主引用文献Oxidation of bisphenol A (BPA) and related compounds by the multifunctional catalytic globin dehaloperoxidase.
J.Inorg.Biochem., 238, 2023

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