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6KC4
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BU of 6kc4 by Molmil
Crystal structure of human Fer SH2 domain bound to a phosphopeptide (DEpYENVD)
Descriptor: Tyrosine-protein kinase Fer, phosphopeptide (EDpYENVD)
Authors:Matsuura, Y.
Deposit date:2019-06-27
Release date:2019-09-04
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (1.37 Å)
Cite:High-resolution structural analysis shows how different crystallographic environments can induce alternative modes of binding of a phosphotyrosine peptide to the SH2 domain of Fer tyrosine kinase.
Protein Sci., 28, 2019
4Q02
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BU of 4q02 by Molmil
Second-site screening of K-Ras in the presence of covalently attached first-site ligands
Descriptor: 3,4-difluorobenzenethiol, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ...
Authors:Sun, Q, Phan, J, Friberg, A, Camper, D.V, Olejniczak, E.T, Fesik, S.W.
Deposit date:2014-03-31
Release date:2014-09-10
Method:X-RAY DIFFRACTION (1.702 Å)
Cite:A method for the second-site screening of K-Ras in the presence of a covalently attached first-site ligand.
J.Biomol.Nmr, 60, 2014
6BU6
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BU of 6bu6 by Molmil
Crystal Structure of the Human vaccinia-related kinase bound to a bis-difluorophenol-aminopyridine inhibitor
Descriptor: 4,4'-(2-aminopyridine-3,5-diyl)bis(2,6-difluorophenol), CHLORIDE ION, GLYCEROL, ...
Authors:Counago, R.M, dos Reis, C.V, de Souza, G.P, Santiago, A.S, Azevedo, A, Guimaraes, C, Mascarello, A, Gama, F, Ferreira, M, Massirer, K.B, Arruda, P, Edwards, A.M, Elkins, J.M, Structural Genomics Consortium (SGC)
Deposit date:2017-12-08
Release date:2017-12-20
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Crystal Structure of the Human vaccinia-related kinase bound to a bis-difluorophenol-aminopyridine inhibitor
To Be Published
5XW9
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BU of 5xw9 by Molmil
Crystal Structure of Porcine pancreatic trypsin with tripeptide inhibitor, PRY, at pH 7
Descriptor: Acetylated-Pro-Arg-Tyr Inhibitor, CALCIUM ION, Trypsin
Authors:Saikhedkar, N.S, Bhoite, A.S, Giri, A.P, Kulkarni, K.A.
Deposit date:2017-06-29
Release date:2018-03-28
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2 Å)
Cite:Tripeptides derived from reactive centre loop of potato type II protease inhibitors preferentially inhibit midgut proteases of Helicoverpa armigera.
Insect Biochem. Mol. Biol., 95, 2018
5XX5
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BU of 5xx5 by Molmil
A BPTI-[5,55] variant with C14GA38I mutations
Descriptor: Pancreatic trypsin inhibitor, SULFATE ION
Authors:Islam, M.M.
Deposit date:2017-07-01
Release date:2018-07-04
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (1.38 Å)
Cite:Hydrophobic surface residues can stabilize a protein through improved water-protein interactions.
Febs J., 2019
4QLH
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BU of 4qlh by Molmil
Crystal structure of drug resistant V82S/V1082S HIV-1 Protease
Descriptor: Protease, linker
Authors:Das, A, Raskar, T, Hosur, M.V.
Deposit date:2014-06-12
Release date:2014-08-06
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.45 Å)
Cite:Crystal structure of drug resistant V82S/V1082S HIV-1 Protease
To be Published
5XGG
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BU of 5xgg by Molmil
Crystal Structure C-terminal SH3 domain of Myosin IB from Entamoeba histolytica
Descriptor: SULFATE ION, Unconventional myosin IB
Authors:Gautam, G, Gourinath, S.
Deposit date:2017-04-13
Release date:2017-08-16
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (1.72 Å)
Cite:Crystal structure of the PEG-bound SH3 domain of myosin IB from Entamoeba histolytica reveals its mode of ligand recognition
Acta Crystallogr D Struct Biol, 73, 2017
5X2S
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BU of 5x2s by Molmil
Direct Observation of Conformational Population Shifts in Hemoglobin: Crystal Structure of Half-Liganded Hemoglobin after Adding 4 mM bezafibrate pH 6.5.
Descriptor: 2-[P-[2-P-CHLOROBENZAMIDO)ETHYL]PHENOXY]-2-METHYLPROPIONIC ACID, Hemoglobin subunit alpha, Hemoglobin subunit beta, ...
Authors:Ohki, M, Park, S.-Y.
Deposit date:2017-02-02
Release date:2017-09-27
Last modified:2024-03-27
Method:X-RAY DIFFRACTION (2.39 Å)
Cite:Direct observation of conformational population shifts in crystalline human hemoglobin.
J. Biol. Chem., 292, 2017
6KHA
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BU of 6kha by Molmil
Solution structure of bovine insulin amyloid intermediate-2
Descriptor: Insulin A chain, Insulin B chain
Authors:Ratha, B.N, Kar, R.K, Brender, J.B, Bhunia, A.
Deposit date:2019-07-14
Release date:2020-08-12
Last modified:2020-11-18
Method:SOLUTION NMR
Cite:High-resolution structure of a partially folded insulin aggregation intermediate.
Proteins, 88, 2020
7E0Z
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BU of 7e0z by Molmil
Crystal structure of PKAc-PLN complex
Descriptor: MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, PLN, ...
Authors:Qin, J, Yuchi, Z.
Deposit date:2021-01-28
Release date:2022-04-27
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.162 Å)
Cite:Structures of PKA-phospholamban complexes reveal a mechanism of familial dilated cardiomyopathy.
Elife, 11, 2022
7E12
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BU of 7e12 by Molmil
Crystal structure of PKAc-A11E complex
Descriptor: MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, THR-ARG-SER-GLU-ILE-ARG-ARG-ALA-SER-THR-ILE-GLU, ...
Authors:Qin, J, Lin, L, Yuchi, Z.
Deposit date:2021-01-28
Release date:2022-04-27
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.796 Å)
Cite:Structures of PKA-phospholamban complexes reveal a mechanism of familial dilated cardiomyopathy.
Elife, 11, 2022
7E11
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BU of 7e11 by Molmil
Crystal structure of PKAc-PLN R9C complex
Descriptor: MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, PLN, ...
Authors:Qin, J, Lin, L, Yuchi, Z.
Deposit date:2021-01-28
Release date:2022-04-27
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (3.43 Å)
Cite:Structures of PKA-phospholamban complexes reveal a mechanism of familial dilated cardiomyopathy.
Elife, 11, 2022
6BNR
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BU of 6bnr by Molmil
Carbonmonoxy hemoglobin in complex with the antisickling agent 5-methoxy-2-(pyridin-2-ylmethoxy)benzaldehyde (INN310)
Descriptor: 2-[(4-methoxy-2-methylphenoxy)methyl]pyridine, CARBON MONOXIDE, Hemoglobin subunit alpha, ...
Authors:Pagare, P.P, Musayev, F.N, Safo, M.K.
Deposit date:2017-11-17
Release date:2018-09-05
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Rational design of pyridyl derivatives of vanillin for the treatment of sickle cell disease.
Bioorg. Med. Chem., 26, 2018
5XJN
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BU of 5xjn by Molmil
cytochrome P450 CREJ in complex with (4-ethylphenyl) dihydrogen phosphate
Descriptor: (4-ethylphenyl) dihydrogen phosphate, Cytochrome P450, PROTOPORPHYRIN IX CONTAINING FE
Authors:Dong, S, Du, L, Li, S, Feng, Y.
Deposit date:2017-05-03
Release date:2017-07-12
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Selective oxidation of aliphatic C-H bonds in alkylphenols by a chemomimetic biocatalytic system
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
6BO1
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BU of 6bo1 by Molmil
Mono-adduct formed after 3 days in the reaction of dichlorido(1,3-dimethylbenzimidazol-2-ylidene)(eta6-p-cymene)ruthenium(II) with HEWL
Descriptor: Lysozyme C, SODIUM ION, dichloro(1,3-dimethyl-1H-benzimidazol-3-ium-2-yl)ruthenium
Authors:Sullivan, M.P, Hartinger, C.G, Goldstone, D.C.
Deposit date:2017-11-17
Release date:2018-05-16
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.24 Å)
Cite:Unexpected arene ligand exchange results in the oxidation of an organoruthenium anticancer agent: the first X-ray structure of a protein-Ru(carbene) adduct.
Chem. Commun. (Camb.), 54, 2018
5X7E
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BU of 5x7e by Molmil
Crystal structure of vitamin D hydroxylase cytochrome P450 105A1 (R84A mutant) in complex with 1,25-dihydroxyvitamin D2
Descriptor: (1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5S)-5,6-dimethyl-6-oxidanyl-hept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydr o-1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol, PROTOPORPHYRIN IX CONTAINING FE, Vitamin D3 dihydroxylase
Authors:Hayashi, K, Yasuda, K, Shiro, Y, Sugimoto, H, Sakaki, T.
Deposit date:2017-02-25
Release date:2017-05-10
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Production of an active form of vitamin D2 by genetically engineered CYP105A1
Biochem. Biophys. Res. Commun., 486, 2017
6BP0
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BU of 6bp0 by Molmil
Crystal Structure of the Human vaccinia-related kinase 1 bound to (R)-2-phenylaminopteridinone inhibitor
Descriptor: (7R)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-5,7,8-trimethyl-7,8-dihydropteridin-6(5H)-one, 1,2-ETHANEDIOL, CHLORIDE ION, ...
Authors:Counago, R.M, dos Reis, C.V, de Souza, G.P, Azevedo, A, Guimaraes, C, Mascarello, A, Gama, F, Ferreira, M, Massirer, K.B, Arruda, P, Edwards, A.M, Elkins, J, Structural Genomics Consortium (SGC)
Deposit date:2017-11-21
Release date:2017-12-06
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Crystal Structure of the Human vaccinia-related kinase 1 bound to (R)-2-phenylaminopteridinone inhibitor
To Be Published
6BHC
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BU of 6bhc by Molmil
Crystal structure of pseduokinase PEAK1 (Sugen Kinase 269)
Descriptor: Pseudopodium-enriched atypical kinase 1
Authors:Ha, B.H, Boggon, T.J.
Deposit date:2017-10-30
Release date:2017-12-13
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:The crystal structure of pseudokinase PEAK1 (Sugen kinase 269) reveals an unusual catalytic cleft and a novel mode of kinase fold dimerization.
J. Biol. Chem., 293, 2018
6B4N
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BU of 6b4n by Molmil
a hydroxymethyl functionality at the 4-position of the 2-phenyloxazole moiety of HIV-1 protease inhibitors involving the P2' ligands
Descriptor: CHLORIDE ION, Protease, SODIUM ION, ...
Authors:Wang, Y.-F, Agniswamy, J, Weber, I.T.
Deposit date:2017-09-27
Release date:2017-11-22
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:Design, Synthesis, Biological Evaluation, and X-ray Studies of HIV-1 Protease Inhibitors with Modified P2' Ligands of Darunavir.
ChemMedChem, 12, 2017
5XR7
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BU of 5xr7 by Molmil
Crystal structure of RabA1a (Q72K) in complex with GTP
Descriptor: GUANOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, Ras-related protein RABA1a
Authors:Yun, J.S, Chang, J.H.
Deposit date:2017-06-07
Release date:2018-06-13
Last modified:2024-03-27
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Crystal structure and subcellular localization of RabA1a from Arabidopsis thaliana
To Be Published
5XRF
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BU of 5xrf by Molmil
Crystal structure of Da-36, a thrombin-like enzyme from Deinagkistrodon acutus
Descriptor: DI(HYDROXYETHYL)ETHER, Snake venom serine protease Da-36, alpha-D-mannopyranose-(1-6)-beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Lin, C.-C, Wu, W.-G, Fan, Q, Tian, J, Zhang, Z, Zheng, Y.
Deposit date:2017-06-08
Release date:2018-06-13
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Crystal structure of Da-36, a thrombin-like enzyme from Deinagkistrodon acutus
To Be Published
4Q1W
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BU of 4q1w by Molmil
Mutations Outside the Active Site of HIV-1 Protease Alter Enzyme Structure and Dynamic Ensemble of the Active Site to Confer Drug Resistance
Descriptor: (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, ACETATE ION, ASPARTYL PROTEASE, ...
Authors:Ragland, D.A, Nalam, M.N.L, Cao, H, Nalivaika, E.A, Cai, Y, Kurt-Yilmaz, N, Schiffer, C.A.
Deposit date:2014-04-04
Release date:2015-02-18
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Drug resistance conferred by mutations outside the active site through alterations in the dynamic and structural ensemble of HIV-1 protease.
J.Am.Chem.Soc., 136, 2014
4Q5J
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BU of 4q5j by Molmil
Crystal structure of SeMet derivative BRI1 in complex with BKI1
Descriptor: BRI1 kinase inhibitor 1, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, Protein BRASSINOSTEROID INSENSITIVE 1
Authors:Wang, J, Wang, J, Chen, L, Wu, J.W, Wang, Z.X.
Deposit date:2014-04-17
Release date:2014-10-29
Last modified:2023-12-06
Method:X-RAY DIFFRACTION (2.772 Å)
Cite:Structural insights into the negative regulation of BRI1 signaling by BRI1-interacting protein BKI1.
Cell Res., 24, 2014
4Q5M
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BU of 4q5m by Molmil
D30N tethered HIV-1 protease dimer/saquinavir complex
Descriptor: (2S)-N-[(2S,3R)-4-[(2S,3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1 -phenyl-butan-2-yl]-2-(quinolin-2-ylcarbonylamino)butanediamide, Protease
Authors:Prashar, V, Bihani, S.C, Ferrer, J.L, Hosur, M.V.
Deposit date:2014-04-17
Release date:2015-04-08
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (1.795 Å)
Cite:Structural Basis of Why Nelfinavir-Resistant D30N Mutant of HIV-1 Protease Remains Susceptible to Saquinavir.
Chem.Biol.Drug Des., 86, 2015
6M75
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BU of 6m75 by Molmil
C-Myc DNA binding protein complex
Descriptor: DNA (5'-D(*TP*CP*TP*TP*AP*TP*T)-3'), RNA-binding motif, single-stranded-interacting protein 1, ...
Authors:Aggarwal, P, Bhavesh, N.S.
Deposit date:2020-03-17
Release date:2021-03-17
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.57 Å)
Cite:Hinge like domain motion facilitates human RBMS1 protein binding to proto-oncogene c-myc promoter.
Nucleic Acids Res., 49, 2021

223532

数据于2024-08-07公开中

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