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3ZT3
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Small molecule inhibitors of the LEDGF site of HIV type 1 integrase identified by fragment screening and structure based drug design
分子名称: 1,2-ETHANEDIOL, 5-{(E)-[(2R)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YLIDENE]METHYL}-1,3-BENZODIOXOLE-4-CARBOXYLIC ACID, ACETIC ACID, ...
著者Peat, T.S, Newman, J, Rhodes, D.I, Vandergraaff, N, Le, G, Jones, E.D, Smith, J.A, Coates, J.A.V, Thienthong, N, Dolezal, O, Ryan, J.H, Savage, G.P, Francis, C.L, Deadman, J.J.
登録日2011-07-01
公開日2012-07-11
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Small Molecule Inhibitors of the Ledgf Site of Human Immunodeficiency Virus Integrase Identified by Fragment Screening and Structure Based Design.
Plos One, 7, 2012
6LZM
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COMPARISON OF THE CRYSTAL STRUCTURE OF BACTERIOPHAGE T4 LYSOZYME AT LOW, MEDIUM, AND HIGH IONIC STRENGTHS
分子名称: BETA-MERCAPTOETHANOL, CHLORIDE ION, T4 LYSOZYME
著者Bell, J.A, Wilson, K, Zhang, X.-J, Faber, H.R, Nicholson, H, Matthews, B.W.
登録日1991-01-25
公開日1992-07-15
最終更新日2021-06-30
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Comparison of the crystal structure of bacteriophage T4 lysozyme at low, medium, and high ionic strengths.
Proteins, 10, 1991
4UTU
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BU of 4utu by Molmil
Structural and biochemical characterization of the N- acetylmannosamine-6-phosphate 2-epimerase from Clostridium perfringens
分子名称: CHLORIDE ION, N-ACETYLMANNOSAMINE-6-PHOSPHATE 2-EPIMERASE, N-acetylmannosamine-6-phosphate
著者Pelissier, M.C, Sebban-Kreuzer, C, Guerlesquin, F, Brannigan, J.A, Davies, G.J, Bourne, Y, Vincent, F.
登録日2014-07-23
公開日2014-10-15
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.45 Å)
主引用文献Structural and Functional Characterization of the Clostridium Perfringens N-Acetylmannosamine-6-Phosphate 2-Epimerase Essential for the Sialic Acid Salvage Pathway
J.Biol.Chem., 289, 2014
4V0P
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Crystal structure of the MAGE homology domain of human MAGE-A3
分子名称: MELANOMA-ASSOCIATED ANTIGEN 3
著者Newman, J.A, Aitkenhead, H, Cooper, C.D.O, Pinkas, D.M, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O.
登録日2014-09-17
公開日2014-10-01
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.07 Å)
主引用文献Structures of Two Melanoma-Associated Antigens Suggest Allosteric Regulation of Effector Binding.
Plos One, 11, 2016
4UYA
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BU of 4uya by Molmil
Structure of MLK4 kinase domain with ATPgammaS
分子名称: MAGNESIUM ION, MITOGEN-ACTIVATED PROTEIN KINASE KINASE KINASE MLK4, PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER
著者Read, J.A, Brassington, C, Pollard, H.K, Phillips, C, Green, I, Overmann, R, Collier, M.
登録日2014-08-29
公開日2015-09-30
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Recurrent Mlk4 Loss-of-Function Mutations Suppress Jnk Signaling to Promote Colon Tumorigenesis.
Cancer Res., 76, 2016
4UUC
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Crystal structure of human ASB11 ankyrin repeat domain
分子名称: ANKYRIN REPEAT AND SOCS BOX PROTEIN 11
著者Pinkas, D.M, Sanvitale, C, Kragh Nielsen, T, Guo, K, Sorrell, F, Berridge, G, Ayinampudi, V, Wang, D, Newman, J.A, Tallant, C, Chaikuad, A, Canning, P, Kopec, J, Krojer, T, Vollmar, M, Allerston, C.K, Chalk, R, Burgess-Brown, N, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Bullock, A.
登録日2014-07-25
公開日2014-08-06
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Crystal Structure of Human Asb11 Ankyrin Repeat Domain
To be Published
4UVH
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Discovery of pyrimidine isoxazoles InhA in complex with compound 10
分子名称: ACETATE ION, ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH], N-(1,3-BENZOTHIAZOL-2-YL)ACETAMIDE, ...
著者Read, J.A, Gingell, H, Madhavapeddi, P, Ghorpade, S, Cowan, S.
登録日2014-08-05
公開日2015-09-30
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.89 Å)
主引用文献Hitting the Target in More Than One Way: Novel, Direct Inhibitors of Mycobacterium Tuberculosis Enoyl Acp Reductase
To be Published
4UWJ
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Crystal structure of Aspergillus fumigatus N-myristoyl transferase in complex with myristoyl CoA and a capped pyrazole sulphonamide ligand
分子名称: 2,6-dichloro-N-(difluoromethyl)-4-[3-(piperidin-4-yl)propyl]-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)benzenesulfonamide, GLYCYLPEPTIDE N-TETRADECANOYLTRANSFERASE, TETRADECANOYL-COA
著者Robinson, D.A, Brand, S, Norcross, N.R, Thompson, S, Harrison, J.R, Smith, V.C, Torrie, L.S, McElroy, S.P, Hallyburton, I, Norval, S, Stojanovski, L, Simeons, F.R.C, Frearson, J.A, Brenk, R, Fairlamb, A.H, Ferguson, M.A.J, Wyatt, P.G, Gilbert, I.H, Read, K.D.
登録日2014-08-12
公開日2014-12-03
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Lead optimization of a pyrazole sulfonamide series of Trypanosoma brucei N-myristoyltransferase inhibitors: identification and evaluation of CNS penetrant compounds as potential treatments for stage 2 human African trypanosomiasis.
J. Med. Chem., 57, 2014
4UWI
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Crystal structure of Aspergillus fumigatus N-myristoyl transferase in complex with myristoyl CoA and a pyrazole sulphonamide ligand
分子名称: 2,6-dichloro-4-[3-(4-methylpiperazin-1-yl)propyl]-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)benzenesulfonamide, GLYCYLPEPTIDE N-TETRADECANOYLTRANSFERASE, TETRADECANOYL-COA
著者Robinson, D.A, Brand, S, Norcross, N.R, Thompson, S, Harrison, J.R, Smith, V.C, Torrie, L.S, McElroy, S.P, Hallyburton, I, Norval, S, Stojanovski, L, Simeons, F.R.C, Frearson, J.A, Brenk, R, Fairlamb, A.H, Ferguson, M.A.J, Wyatt, P.G, Gilbert, I.H, Read, K.D.
登録日2014-08-12
公開日2014-12-03
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Lead optimization of a pyrazole sulfonamide series of Trypanosoma brucei N-myristoyltransferase inhibitors: identification and evaluation of CNS penetrant compounds as potential treatments for stage 2 human African trypanosomiasis.
J. Med. Chem., 57, 2014
4WK5
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Crystal structure of a Isoprenoid Synthase family member from Thermotoga neapolitana DSM 4359, target EFI-509458
分子名称: Geranyltranstransferase
著者Toro, R, Bhosle, R, Vetting, M.W, Al Obaidi, N.F, Morisco, L.L, Wasserman, S.R, Sojitra, S, Stead, M, Washington, E, Scott Glenn, A, Chowdhury, S, Evans, B, Hillerich, B, Love, J, Seidel, R.D, Whalen, K.L, Gerlt, J.A, Poulter, C.D, Almo, S.C, Enzyme Function Initiative (EFI)
登録日2014-10-01
公開日2014-11-19
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Crystal structure of a Isoprenoid Synthase family member from Thermotoga neapolitana DSM 4359, target EFI-509458
To be published
4WMJ
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BU of 4wmj by Molmil
Colias eurytheme Phosphoglucose isomerase. Homodimer from 4-5(18) genotype.
分子名称: Glucose-6-phosphate isomerase
著者Hill, J.A, Watt, W.B.
登録日2014-10-09
公開日2015-10-14
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Structure and Function of Phosphoglucose Isomerase In Colias Eurytheme
Thesis, Stanford University, 2013
4WG2
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P411BM3-CIS T438S I263F regioselective C-H amination catalyst
分子名称: Bifunctional P-450/NADPH-P450 reductase, PROTOPORPHYRIN IX CONTAINING FE, SULFATE ION
著者Hyster, T.K, Farwell, C.C, Buller, A.R, McIntosh, J.A, Arnold, F.H.
登録日2014-09-17
公開日2014-11-05
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (2.66 Å)
主引用文献Enzyme-controlled nitrogen-atom transfer enables regiodivergent C-h amination.
J.Am.Chem.Soc., 136, 2014
4WUT
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CRYSTAL STRUCTURE OF AN ABC TRANSPORTER SOLUTE BINDING PROTEIN (IPR025997) FROM AGROBACTERIUM VITIS (Avi_5133, TARGET EFI-511220) WITH BOUND D-FUCOSE
分子名称: ABC transporter substrate binding protein (Ribose), CALCIUM ION, CHLORIDE ION, ...
著者Vetting, M.W, Al Obaidi, N.F, Toro, R, Morisco, L.L, Benach, J, Wasserman, S.R, Attonito, J.D, Scott Glenn, A, Chamala, S, Chowdhury, S, Lafleur, J, Love, J, Seidel, R.D, Whalen, K.L, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI)
登録日2014-11-03
公開日2014-12-17
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献CRYSTAL STRUCTURE OF AN ABC TRANSPORTER SOLUTE BINDING PROTEIN (IPR025997) FROM AGROBACTERIUM VITIS (Avi_5133, TARGET EFI-511220) WITH BOUND D-FUCOSE
To be published
4X09
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Structure of human RNase 6 in complex with sulphate anions
分子名称: GLYCEROL, Ribonuclease K6, SULFATE ION
著者Prats-Ejarque, G, Arranz-Trullen, J, Blanco, J.A, Pulido, D, Moussaoui, M, Boix, E.
登録日2014-11-21
公開日2016-04-06
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.722 Å)
主引用文献The first crystal structure of human RNase 6 reveals a novel substrate-binding and cleavage site arrangement.
Biochem.J., 473, 2016
4WN9
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Structure of the Nitrogenase MoFe Protein from Clostridium pasteurianum Pressurized with Xenon
分子名称: 3-HYDROXY-3-CARBOXY-ADIPIC ACID, FE (III) ION, FE(8)-S(7) CLUSTER, ...
著者Morrison, C.N, Hoy, J.A, Rees, D.C.
登録日2014-10-11
公開日2015-03-18
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Substrate Pathways in the Nitrogenase MoFe Protein by Experimental Identification of Small Molecule Binding Sites.
Biochemistry, 54, 2015
4WT7
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Crystal structure of an ABC transporter solute binding protein (IPR025997) from Agrobacterium vitis (Avi_5165, Target EFI-511223) with bound allitol
分子名称: ABC transporter substrate binding protein (Ribose), CHLORIDE ION, D-allitol
著者Vetting, M.W, Al Obaidi, N.F, Toro, R, Morisco, L.L, Benach, J, Wasserman, S.R, Attonito, J.D, Scott Glenn, A, Chamala, S, Chowdhury, S, Lafleur, J, Love, J, Seidel, R.D, Whalen, K.L, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI)
登録日2014-10-29
公開日2014-11-12
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Crystal structure of an ABC transporter solute binding protein (IPR025997) from Agrobacterium vitis (Avi_5165, Target EFI-511223) with bound allitol
To be published
4WWQ
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Apo structure of the Grb7 SH2 domain
分子名称: Growth factor receptor-bound protein 7, MALONIC ACID
著者Watson, G.M, Ambaye, N.D, Wilce, M.C, Wilce, J.A.
登録日2014-11-12
公開日2015-09-23
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Cyclic Peptides Incorporating Phosphotyrosine Mimetics as Potent and Specific Inhibitors of the Grb7 Breast Cancer Target.
J.Med.Chem., 58, 2015
4X6S
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Grb7 SH2 domain with phosphotyrosine mimetic inhibitor peptide
分子名称: Growth factor receptor-bound protein 7, Phosphotyrosine mimetic inhibitor peptide G7-TEM1
著者Watson, G.M, Panjikar, S, Wilce, M.C, Wilce, J.A.
登録日2014-12-09
公開日2015-09-23
最終更新日2015-10-28
実験手法X-RAY DIFFRACTION (2.55 Å)
主引用文献Cyclic Peptides Incorporating Phosphotyrosine Mimetics as Potent and Specific Inhibitors of the Grb7 Breast Cancer Target.
J.Med.Chem., 58, 2015
4WNA
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Structure of the Nitrogenase MoFe Protein from Azotobacter vinelandii Pressurized with Xenon
分子名称: 3-HYDROXY-3-CARBOXY-ADIPIC ACID, FE (III) ION, FE(8)-S(7) CLUSTER, ...
著者Morrison, C.N, Hoy, J.A, Zhang, L, Einsle, O, Rees, D.C.
登録日2014-10-11
公開日2015-03-18
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Substrate Pathways in the Nitrogenase MoFe Protein by Experimental Identification of Small Molecule Binding Sites.
Biochemistry, 54, 2015
4WS9
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Crystal structure of sMAT N159G from Sulfolobus solfataricus
分子名称: PHOSPHATE ION, S-adenosylmethionine synthase
著者Wang, F, Brady, E.L, Singh, S, Clinger, J.A, Huber, T.D, Thorson, J.S, Phillips Jr, G.N.
登録日2014-10-26
公開日2014-11-05
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.803 Å)
主引用文献Crystal structure of sMAT N159G from Sulfolobus solfataricus.
To Be Published
4WZZ
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CRYSTAL STRUCTURE OF AN ABC TRANSPORTER SOLUTE BINDING PROTEIN (IPR025997) FROM CLOSTRIDIUM PHYTOFERMENTAS (Cphy_0583, TARGET EFI-511148) WITH BOUND L-RHAMNOSE
分子名称: 1,2-ETHANEDIOL, Putative sugar ABC transporter, substrate-binding protein, ...
著者Vetting, M.W, Al Obaidi, N.F, Toro, R, Morisco, L.L, Benach, J, Wasserman, S.R, Attonito, J.D, Scott Glenn, A, Chamala, S, Chowdhury, S, Lafleur, J, Love, J, Seidel, R.D, Whalen, K.L, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI)
登録日2014-11-20
公開日2014-12-17
最終更新日2020-07-29
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献CRYSTAL STRUCTURE OF AN ABC TRANSPORTER SOLUTE BINDING PROTEIN (IPR025997) FROM CLOSTRIDIUM PHYTOFERMENTAS (Cphy_0583, TARGET EFI-511148) WITH BOUND L-RHAMNOSE
To be published
4WWH
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CRYSTAL STRUCTURE OF AN ABC TRANSPORTER SOLUTE BINDING PROTEIN (IPR025997) FROM MYCOBACTERIUM SMEGMATIS (MSMEG_1704, TARGET EFI-510967) WITH BOUND D-GALACTOSE
分子名称: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ABC transporter, beta-D-galactopyranose
著者Vetting, M.W, Al Obaidi, N.F, Toro, R, Morisco, L.L, Benach, J, Wasserman, S.R, Attonito, J.D, Scott Glenn, A, Chamala, S, Chowdhury, S, Lafleur, J, Love, J, Seidel, R.D, Whalen, K.L, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI)
登録日2014-11-11
公開日2014-11-26
最終更新日2020-07-29
実験手法X-RAY DIFFRACTION (1.2 Å)
主引用文献CRYSTAL STRUCTURE OF AN ABC TRANSPORTER SOLUTE BINDING PROTEIN (IPR025997) FROM MYCOBACTERIUM SMEGMATIS (MSMEG_1704, TARGET EFI-510967) WITH BOUND D-GALACTOSE
To be published
4WYQ
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Crystal structure of the Dicer-TRBP interface
分子名称: Endoribonuclease Dicer, Poly(UNK), RISC-loading complex subunit TARBP2
著者Wilson, R.C, Doudna, J.A.
登録日2014-11-18
公開日2014-12-17
最終更新日2019-12-25
実験手法X-RAY DIFFRACTION (3.2 Å)
主引用文献Dicer-TRBP Complex Formation Ensures Accurate Mammalian MicroRNA Biogenesis.
Mol.Cell, 57, 2015
4X8R
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CRYSTAL STRUCTURE OF A TRAP PERIPLASMIC SOLUTE BINDING PROTEIN FROM Rhodobacter sphaeroides (Rsph17029_2138, TARGET EFI-510205) WITH BOUND Glucuronate
分子名称: PHOSPHATE ION, TRAP dicarboxylate transporter, DctP subunit, ...
著者Yadava, U, Vetting, M.W, Al Obaidi, N.F, Toro, R, Morisco, L.L, Benach, J, Wasserman, S.R, Attonito, J.D, Scott Glenn, A, Chamala, S, Chowdhury, S, Lafleur, J, Love, J, Seidel, R.D, Whalen, K.L, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI)
登録日2014-12-10
公開日2014-12-24
最終更新日2020-07-29
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献CRYSTAL STRUCTURE OF A TRAP PERIPLASMIC SOLUTE BINDING PROTEIN FROM Rhodobacter sphaeroides (Rsph17029_2138, TARGET EFI-510205) WITH BOUND Glucuronate
To be published
4WUV
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Crystal Structure of a putative D-Mannonate oxidoreductase from Haemophilus influenza (Avi_5165, TARGET EFI-513796) with bound NAD
分子名称: 1,2-ETHANEDIOL, 2-hydroxycyclohexanecarboxyl-CoA dehydrogenase, NICOTINAMIDE-ADENINE-DINUCLEOTIDE
著者Yadava, U, Vetting, M.W, Al Obaidi, N.F, Toro, R, Morisco, L.L, Benach, J, Wasserman, S.R, Attonito, J.D, Scott Glenn, A, Chamala, S, Chowdhury, S, Lafleur, J, Love, J, Seidel, R.D, Whalen, K.L, Gerlt, J.A, Almo, S.C.
登録日2014-11-03
公開日2014-11-26
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (1.551 Å)
主引用文献Crystal structure of a putative D-Mannonate oxidoreductase from Haemophilus influenza (Avi_5165, TARGET EFI-513796) with bound NAD
To be published

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