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5BO3
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Bianthranilate-like inhibitor with 5 atom "line" and phosphonate "hook" fishing for hydrogen bond donors in Mycobacterium tuberculosis anthranilate phosphoribosyltransferase (AnPRT; trpD)
分子名称: 2-[(2-carboxyphenyl)amino]-5-(4-phosphonobutoxy)benzoic acid, Anthranilate phosphoribosyltransferase, IMIDAZOLE
著者Evans, G.L, Baker, E.N, Lott, J.S, TB Structural Genomics Consortium (TBSGC)
登録日2015-05-27
公開日2016-06-01
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献Binding and mimicking of the phosphate-rich substrate, PRPP.
To be Published
6GC1
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Crystal structure of Trx-like and NHL repeat containing domains of human NHLRC2
分子名称: NHL repeat-containing protein 2
著者Biterova, E, Uusimaa, J, Hinttala, R, Ruddock, L.W.
登録日2018-04-16
公開日2018-09-05
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献Structural analysis of human NHLRC2, mutations of which are associated with FINCA disease.
PLoS ONE, 13, 2018
6HCX
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Influenza Virus N9 Neuraminidase A complex with Zanamivir molecule (Tern).
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, GLYCEROL, ...
著者Salinger, M.T, Hobbs, J.R, Murray, J.W, Laver, W.G, Kuhn, P, Garman, E.F.
登録日2018-08-16
公開日2018-08-29
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.3 Å)
主引用文献High Resolution Structures of Viral Neuraminidase with Drugs Bound in the Active Site. (In preparation)
To Be Published
3HXW
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BU of 3hxw by Molmil
Crystal Structure of catalytic fragment of E. coli AlaRS in complex with SerSA
分子名称: 2-HYDROXYETHYL DISULFIDE, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 5'-O-(N-(L-SERYL)-SULFAMOYL)ADENOSINE, ...
著者Guo, M, Yang, X.-L, Schimmel, P.
登録日2009-06-22
公開日2009-12-15
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (1.93 Å)
主引用文献Paradox of mistranslation of serine for alanine caused by AlaRS recognition dilemma.
Nature, 462, 2009
1TVR
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BU of 1tvr by Molmil
HIV-1 RT/9-CL TIBO
分子名称: 4-CHLORO-8-METHYL-7-(3-METHYL-BUT-2-ENYL)-6,7,8,9-TETRAHYDRO-2H-2,7,9A-TRIAZA-BENZO[CD]AZULENE-1-THIONE, REVERSE TRANSCRIPTASE
著者Das, K, Ding, J, Hsiou, Y, Arnold, E.
登録日1996-04-16
公開日1997-03-12
最終更新日2024-02-14
実験手法X-RAY DIFFRACTION (3 Å)
主引用文献Crystal structures of 8-Cl and 9-Cl TIBO complexed with wild-type HIV-1 RT and 8-Cl TIBO complexed with the Tyr181Cys HIV-1 RT drug-resistant mutant.
J.Mol.Biol., 264, 1996
6HDU
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BU of 6hdu by Molmil
Crystal structure of human Rab38 in complex with GTP
分子名称: GUANOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, Ras-related protein Rab-38
著者McGrath, E, Waschbusch, D, Khan, A.R.
登録日2018-08-19
公開日2019-08-28
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.793 Å)
主引用文献LRRK2 binds to the Rab32 subfamily in a GTP-dependent mannerviaits armadillo domain.
Small GTPases, 2019
6HEF
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BU of 6hef by Molmil
Room temperature structure of the (SR)Ca2+-ATPase Ca2-E1-CaAMPPCP form
分子名称: 1,2-DIOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, CALCIUM ION, PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER, ...
著者Hjorth-Jensen, S, Sorensen, T.L.M, Oksanen, E, Andersen, J.L, Olesen, C, Moller, J.V, Nissen, P.
登録日2018-08-20
公開日2018-08-29
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (3.538 Å)
主引用文献Membrane-protein crystals for neutron diffraction.
Acta Crystallogr D Struct Biol, 74, 2018
6FFX
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Crystal structure of R. ruber ADH-A, mutant F43H
分子名称: Alcohol dehydrogenase, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ZINC ION
著者Dobritzsch, D, Maurer, D, Hamnevik, E, Enugala, T.R, Widersten, M.
登録日2018-01-09
公開日2018-02-14
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Directed Evolution of Alcohol Dehydrogenase for Improved Stereoselective Redox Transformations of 1-Phenylethane-1,2-diol and Its Corresponding Acyloin.
Biochemistry, 57, 2018
6MAW
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BU of 6maw by Molmil
F9 Pilus Adhesin FmlH Lectin Domain from E. coli UTI89 in Complex with Galactoside N-[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-{[S-methyl-6-(trifluoromethyl)-[1,1'-biphenyl]-3'-yl]oxy}oxan-3-yl]acetamide
分子名称: Fimbrial adhesin FmlD, N-[2'-{[2-(acetylamino)-2-deoxy-beta-D-galactopyranosyl]oxy}-6'-(trifluoromethyl)[1,1'-biphenyl]-3-yl]methanesulfonamide
著者Klein, R.D, Hultgren, S.J.
登録日2018-08-28
公開日2019-09-04
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献Biphenyl Gal and GalNAc FmlH Lectin Antagonists of Uropathogenic E. coli (UPEC): Optimization through Iterative Rational Drug Design.
J.Med.Chem., 62, 2019
6HF6
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BU of 6hf6 by Molmil
Crystal structure of the Protease 1 (E29A,E60A,E80A) from Pyrococcus horikoshii co-crystallized with Tb-Xo4.
分子名称: Deglycase PH1704, MALONATE ION, TERBIUM(III) ION, ...
著者Engilberge, S, Wagner, T, Santoni, G, Breyton, C, Shima, S, Franzetti, B, Riobe, F, Maury, O, Girard, E.
登録日2018-08-21
公開日2019-06-19
最終更新日2024-05-15
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Protein crystal structure determination with the crystallophore, a nucleating and phasing agent.
J.Appl.Crystallogr., 52, 2019
6FHG
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BU of 6fhg by Molmil
Crystal structure of the Ts2631 endolysin from Thermus scotoductus phage with the unique N-terminal moiety responsible for peptidoglycan anchoring
分子名称: LysT endolysin, ZINC ION
著者Zeth, K, Sancho-Vaello, E, Plotka, M.
登録日2018-01-14
公開日2019-01-30
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Structure and function of the Ts2631 endolysin of Thermus scotoductus phage vB_Tsc2631 with unique N-terminal extension used for peptidoglycan binding.
Sci Rep, 9, 2019
2WMH
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BU of 2wmh by Molmil
Crystal structure of the catalytic module of a family 98 glycoside hydrolase from Streptococcus pneumoniae TIGR4 in complex with the H- disaccharide blood group antigen.
分子名称: FUCOLECTIN-RELATED PROTEIN, alpha-L-fucopyranose-(1-2)-beta-D-galactopyranose
著者Higgins, M.A, Whitworth, G.E, El Warry, N, Randriantsoa, M, Samain, E, Burke, R.D, Vocadlo, D.J, Boraston, A.B.
登録日2009-06-30
公開日2009-07-14
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Differential Recognition and Hydrolysis of Host Carbohydrate-Antigens by Streptococcus Pneumoniae Family 98 Glycoside Hydrolases.
J.Biol.Chem., 284, 2009
2X86
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BU of 2x86 by Molmil
AGME bound to ADP-B-mannose
分子名称: ADENOSINE-5'-DIPHOSPHATE, ADP-L-GLYCERO-D-MANNO-HEPTOSE-6-EPIMERASE, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ...
著者Kowatz, T, Morrison, J.P, Tanner, M.E, Naismith, J.H.
登録日2010-03-06
公開日2010-03-16
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献The Crystal Structure of the Y140F Mutant of Adp-L-Glycero-D-Manno-Heptose 6-Epimerase Bound to Adp-Beta-D-Mannose Suggests a One Base Mechanism.
Protein Sci., 19, 2010
2WNK
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BU of 2wnk by Molmil
Structure of SporoSAG from Toxoplasma gondii
分子名称: SPOROZOITE-SPECIFIC SAG PROTEIN
著者Crawford, J, Lamb, E, Grujic, O, Grigg, M.E, Boulanger, M.J.
登録日2009-07-09
公開日2010-02-02
最終更新日2019-04-03
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献Structural and Functional Characterization of Sporosag: A Sag2 Related Surface Antigen from Toxoplasma Gondii.
J.Biol.Chem., 285, 2010
5NHO
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BU of 5nho by Molmil
Human Erk2 with an Erk1/2 inhibitor
分子名称: (6~{S})-5-(2-methoxyethyl)-6-methyl-2-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-6,7-dihydro-1~{H}-pyrrolo[3,2-c]pyridin-4-one, Mitogen-activated protein kinase 1, SULFATE ION
著者Debreczeni, J.E, Ward, R.A, Bethel, P, Cook, C, Davies, E, Eckersley, K, Fairley, G, Feron, L, Flemington, V, Graham, M.A, Greenwood, R, Hopcroft, P, Howard, T.D, Hudson, J, James, M, Jones, C.D, Jones, C.R, Lamont, S, Lewis, R, Lindsay, N, Roberts, K, Simpson, I, StGallay, S, Swallow, S, Tonge, M.
登録日2017-03-22
公開日2017-04-19
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2.24 Å)
主引用文献Structure-Guided Discovery of Potent and Selective Inhibitors of ERK1/2 from a Modestly Active and Promiscuous Chemical Start Point.
J. Med. Chem., 60, 2017
3I5D
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BU of 3i5d by Molmil
Crystal structure of the ATP-gated P2X4 ion channel in the closed, apo state at 3.5 Angstroms (R3)
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, P2X purinoceptor
著者Kawate, T, Michel, J.C, Gouaux, E.
登録日2009-07-05
公開日2009-08-04
最終更新日2021-10-13
実験手法X-RAY DIFFRACTION (3.46 Å)
主引用文献Crystal structure of the ATP-gated P2X(4) ion channel in the closed state.
Nature, 460, 2009
6FDQ
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BU of 6fdq by Molmil
Structure of Chlamydia trachomatis effector protein Cdu1 bound to Compound 5
分子名称: Deubiquitinase and deneddylase Dub1, N-benzyl-2-[(Z)-iminomethyl]pyrimidine-5-carboxamide
著者Ramirez, Y, Kisker, C, Altmann, E.
登録日2017-12-26
公開日2018-08-15
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Structural Basis of Substrate Recognition and Covalent Inhibition of Cdu1 from Chlamydia trachomatis.
ChemMedChem, 13, 2018
5B03
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BU of 5b03 by Molmil
Structure of MoeN5-Sso7d fusion protein in complex with geranyl pyrophosphate
分子名称: GERANYL DIPHOSPHATE, MoeN5,DNA-binding protein 7d
著者Ko, T.-P, Zhang, L, Chen, C.-C, Guo, R.-T, Oldfield, E.O.
登録日2015-10-27
公開日2016-03-23
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Moenomycin Biosynthesis: Structure and Mechanism of Action of the Prenyltransferase MoeN5.
Angew.Chem.Int.Ed.Engl., 55, 2016
5NHV
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BU of 5nhv by Molmil
Human Erk2 with an Erk1/2 inhibitor
分子名称: 7-[2-(oxan-4-ylamino)pyrimidin-4-yl]-3,4-dihydro-2~{H}-pyrrolo[1,2-a]pyrazin-1-one, Mitogen-activated protein kinase 1, SULFATE ION
著者Debreczeni, J.E, Ward, R.A, Bethel, P, Cook, C, Davies, E, Eckersley, K, Fairley, G, Feron, L, Flemington, V, Graham, M.A, Greenwood, R, Hopcroft, P, Howard, T.D, Hudson, J, James, M, Jones, C.D, Jones, C.R, Lamont, S, Lewis, R, Lindsay, N, Roberts, K, Simpson, I, StGallay, S, Swallow, S, Tonge, M.
登録日2017-03-22
公開日2017-04-19
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Structure-Guided Discovery of Potent and Selective Inhibitors of ERK1/2 from a Modestly Active and Promiscuous Chemical Start Point.
J. Med. Chem., 60, 2017
6F6D
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BU of 6f6d by Molmil
The catalytic domain of KDM6B in complex with H3(17-33)K18IA21M peptide
分子名称: 2-OXOGLUTARIC ACID, FE (III) ION, Histone 3 peptide H3(17-33)K18IA21M, ...
著者Jones, S.E, Olsen, L, Gajhede, M.
登録日2017-12-05
公開日2018-10-17
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.81810677 Å)
主引用文献Structural Basis of Histone Demethylase KDM6B Histone 3 Lysine 27 Specificity.
Biochemistry, 57, 2018
4CYJ
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BU of 4cyj by Molmil
Chaetomium thermophilum Pan2:Pan3 complex
分子名称: ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, PAB-DEPENDENT POLY(A)-SPECIFIC RIBONUCLEASE SUBUNIT PAN3-LIKE PROTEIN, ...
著者Wolf, J, Valkov, E, Allen, M.D, Meineke, B, Gordiyenko, Y, McLaughlin, S.H, Olsen, T.M, Robinson, C.V, Bycroft, M, Stewart, M, Passmore, L.A.
登録日2014-04-11
公開日2014-06-11
最終更新日2014-07-30
実験手法X-RAY DIFFRACTION (2.59 Å)
主引用文献Structural Basis for Pan3 Binding to Pan2 and its Function in Mrna Recruitment and Deadenylation
Embo J., 33, 2014
1KU8
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BU of 1ku8 by Molmil
Crystal structure of Jacalin
分子名称: JACALIN ALPHA CHAIN, JACALIN BETA CHAIN
著者Bourne, Y, Astoul, C.H, Zamboni, V, Peumans, W.J, Menu-Bouaouiche, L, Van Damme, E.J.M, Barre, A, Rouge, P.
登録日2002-01-21
公開日2002-06-19
最終更新日2023-08-16
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献Structural basis for the unusual carbohydrate-binding specificity of jacalin towards galactose and mannose.
Biochem.J., 364, 2002
3FUT
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BU of 3fut by Molmil
Apo-form of T. thermophilus 16S rRNA A1518 and A1519 methyltransferase (KsgA) in space group P21212
分子名称: Dimethyladenosine transferase
著者Demirci, H, Belardinelli, R, Seri, E, Gregory, S.T, Gualerzi, C, Dahlberg, A.E, Jogl, G.
登録日2009-01-14
公開日2009-03-31
最終更新日2017-11-01
実験手法X-RAY DIFFRACTION (1.52 Å)
主引用文献Structural rearrangements in the active site of the Thermus thermophilus 16S rRNA methyltransferase KsgA in a binary complex with 5'-methylthioadenosine.
J.Mol.Biol., 388, 2009
4QFD
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Co-crystal structure of compound 2 (3-(7-hydroxy-2-oxo-4-phenyl-2H-chromen-6-yl)propanoic acid) and FAD bound to human DAAO at 2.85A
分子名称: 3-(7-hydroxy-2-oxo-4-phenyl-2H-chromen-6-yl)propanoic acid, D-amino-acid oxidase, FLAVIN-ADENINE DINUCLEOTIDE, ...
著者Edwards, T.E, Chun, L, Arakaki, T.L.
登録日2014-05-20
公開日2014-07-16
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2.85 Å)
主引用文献Novel human D-amino acid oxidase inhibitors stabilize an active-site lid-open conformation.
Biosci.Rep., 34, 2014
2WRT
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The 2.4 Angstrom structure of the Fasciola hepatica mu class GST, GST26
分子名称: CHLORIDE ION, GLUTATHIONE S-TRANSFERASE CLASS-MU 26 KDA ISOZYME 51
著者Line, K, Isupov, M.N, LaCourse, E.J, Brophy, P.M, Littlechild, J.A.
登録日2009-09-02
公開日2010-09-29
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献The 2.5 Angstrom Structure of a Mu Class Gst from Fasciola Hepatica
To be Published

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