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1RGQ
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BU of 1rgq by Molmil
M9A HCV Protease complex with pentapeptide keto-amide inhibitor
分子名称: N-(PYRAZIN-2-YLCARBONYL)LEUCYLISOLEUCYL-N~1~-{1-[2-({1-CARBOXY-2-[4-(PHOSPHONOOXY)PHENYL]ETHYL}AMINO)-1,1-DIHYDROXY-2-OXOETHYL]BUT-3-ENYL}-3-CYCLOHEXYLALANINAMIDE, NS3 Protease, NS4A peptide, ...
著者Liu, Y, Stoll, V.S, Richardson, P.L, Saldivar, A, Klaus, J.L, Molla, A, Kohlbrenner, W, Kati, W.M.
登録日2003-11-12
公開日2004-10-19
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (2.9 Å)
主引用文献Hepatitis C NS3 protease inhibition by peptidyl-alpha-ketoamide inhibitors: kinetic mechanism and structure.
Arch.Biochem.Biophys., 421, 2004
6P9E
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BU of 6p9e by Molmil
Crystal structure of IL-36gamma complexed to A-552
分子名称: (2S)-2-{[4-(3-amino-4-methylphenyl)-6-methylpyrimidin-2-yl]oxy}-3-methoxy-3,3-diphenylpropanoic acid, Interleukin-36 gamma
著者Argiriadi, M.A, Todorovic, T, Su, Z, Putman, B, Kakavas, S.J, Salte, K.M, McDonald, H.A, Wetter, J.B, Paulsboe, S.E, Sun, Q, Gerstein, C.E, Medina, L, Sielaff, B, Sadhukhan, R, Stockmann, H, Richardson, P.L, Qiu, W, Henry, R.F, Herold, J.M, Shotwell, J.B, McGaraughty, S.P, Honore, P, Gopalakrishnan, S.M, Sun, C.C, Scott, V.E.
登録日2019-06-10
公開日2019-06-26
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Small Molecule IL-36 gamma Antagonist as a Novel Therapeutic Approach for Plaque Psoriasis.
Sci Rep, 9, 2019
2JOD
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BU of 2jod by Molmil
Pac1-Rshort N-terminal EC domain Pacap(6-38) complex
分子名称: Pituitary adenylate cyclase-activating polypeptide, Pituitary adenylate cyclase-activating polypeptide type I receptor
著者Olejniczak, E.T, Sun, C, Song, D, Davis-Taber, R.A, Barrett, L.W, Scott, V.E, Richardson, P.L, Pereda-lopez, A, Uchic, M.E, Solomon, L.R, Lake, M.R, Walter, K.A, Hajduk, P.J.
登録日2007-03-07
公開日2007-05-22
最終更新日2023-12-20
実験手法SOLUTION NMR
主引用文献Solution structure and mutational analysis of pituitary adenylate cyclase-activating polypeptide binding to the extracellular domain of PAC1-RS.
Proc.Natl.Acad.Sci.Usa, 104, 2007
3E8U
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BU of 3e8u by Molmil
Crystal structure and thermodynamic analysis of diagnostic Fab 106.3 complexed with BNP 5-13 (C10A) reveal basis of selective molecular recognition
分子名称: BNP peptide epitope, Fab 106.3 heavy chain, Fab 106.3 light chain
著者Longenecker, K.L, Ruan, Q, Fry, E.H, Saldana, S.S, Brophy, S.E, Richardson, P.L, Tetin, S.Y.
登録日2008-08-20
公開日2009-07-07
最終更新日2017-10-25
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Crystal structure and thermodynamic analysis of diagnostic mAb 106.3 complexed with BNP 5-13 (C10A).
Proteins, 76, 2009
5U8F
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BU of 5u8f by Molmil
Polycomb protein EED in complex with inhibitor: (3R,4S)-1-[(1S)-7-fluoro-2,3-dihydro-1H-inden-1-yl]-N,N-dimethyl-4-(1-methyl-1H-indol-3-yl)pyrrolidin-3-amine
分子名称: (3R,4S)-1-[(1S)-7-fluoro-2,3-dihydro-1H-inden-1-yl]-N,N-dimethyl-4-(1-methyl-1H-indol-3-yl)pyrrolidin-3-amine, Polycomb protein EED
著者Jakob, C.G, Zhu, H.
登録日2016-12-14
公開日2017-03-15
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.343 Å)
主引用文献SAR of amino pyrrolidines as potent and novel protein-protein interaction inhibitors of the PRC2 complex through EED binding.
Bioorg. Med. Chem. Lett., 27, 2017
5U69
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BU of 5u69 by Molmil
Polycomb protein EED in complex with inhibitor: (3R,4S)-1-[(2-methoxyphenyl)methyl]-N,N-dimethyl-4-(1-methylindol-3-yl)pyrrolidin-3-amine
分子名称: (3R,4S)-1-[(2-methoxyphenyl)methyl]-N,N-dimethyl-4-(1-methylindol-3-yl)pyrrolidin-3-amine, Polycomb protein EED
著者Jakob, C.G, Zhu, H.
登録日2016-12-07
公開日2017-03-15
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.28 Å)
主引用文献SAR of amino pyrrolidines as potent and novel protein-protein interaction inhibitors of the PRC2 complex through EED binding.
Bioorg. Med. Chem. Lett., 27, 2017
5U2M
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BU of 5u2m by Molmil
Crystal structure of human NAMPT with A-1293201
分子名称: N-[4-({[(3S)-oxolan-3-yl]methyl}carbamoyl)phenyl]-1,3-dihydro-2H-isoindole-2-carboxamide, Nicotinamide phosphoribosyltransferase, SULFATE ION
著者Longenecker, K.L, Raich, D, Korepanova, A.V.
登録日2016-11-30
公開日2017-06-28
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.89 Å)
主引用文献Discovery and Characterization of Novel Nonsubstrate and Substrate NAMPT Inhibitors.
Mol. Cancer Ther., 16, 2017
5U8A
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BU of 5u8a by Molmil
Polycomb protein EED in complex with inhibitor: (3R,4S)-1-[(2-bromo-6-fluorophenyl)methyl]-N,N-dimethyl-4-(1-methyl-1H-indol-3-yl)pyrrolidin-3-amine
分子名称: (3R,4S)-1-[(2-bromo-6-fluorophenyl)methyl]-N,N-dimethyl-4-(1-methyl-1H-indol-3-yl)pyrrolidin-3-amine, Polycomb protein EED
著者Jakob, C.G, Zhu, H.
登録日2016-12-14
公開日2017-03-15
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.45 Å)
主引用文献SAR of amino pyrrolidines as potent and novel protein-protein interaction inhibitors of the PRC2 complex through EED binding.
Bioorg. Med. Chem. Lett., 27, 2017
5U6D
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BU of 5u6d by Molmil
Polycomb protein EED in complex with inhibitor: 2-[4-(4-{(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl}phenyl)-1H-pyrazol-1-yl]acetamide
分子名称: 2-[4-(4-{(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl}phenyl)-1H-pyrazol-1-yl]acetamide, Polycomb protein EED
著者Jakob, C.G, Zhu, H.
登録日2016-12-07
公開日2017-03-15
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.64 Å)
主引用文献SAR of amino pyrrolidines as potent and novel protein-protein interaction inhibitors of the PRC2 complex through EED binding.
Bioorg. Med. Chem. Lett., 27, 2017
5U2N
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BU of 5u2n by Molmil
Crystal structure of human NAMPT with A-1326133
分子名称: N-{4-[1-(2-methylpropanoyl)piperidin-4-yl]phenyl}-2H-pyrrolo[3,4-c]pyridine-2-carboxamide, Nicotinamide phosphoribosyltransferase, SULFATE ION
著者Longenecker, K.L, Raich, D, Korepanova, A.V.
登録日2016-11-30
公開日2017-06-28
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.73 Å)
主引用文献Discovery and Characterization of Novel Nonsubstrate and Substrate NAMPT Inhibitors.
Mol. Cancer Ther., 16, 2017
5UPF
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BU of 5upf by Molmil
Crystal structure of human NAMPT with isoindoline urea inhibitor compound 53
分子名称: 5-fluoro-N-{4-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]phenyl}-2H-isoindole-2-carboxamide, Nicotinamide phosphoribosyltransferase
著者Longenecker, K.L, Raich, D, Korepanova, A.V.
登録日2017-02-02
公開日2017-06-28
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.69 Å)
主引用文献SAR and characterization of non-substrate isoindoline urea inhibitors of nicotinamide phosphoribosyltransferase (NAMPT).
Bioorg. Med. Chem. Lett., 27, 2017
5UPE
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BU of 5upe by Molmil
Crystal structure of human NAMPT with isoindoline urea inhibitor compound 5
分子名称: N-{4-[(3-phenylpropyl)carbamoyl]phenyl}-2H-isoindole-2-carboxamide, Nicotinamide phosphoribosyltransferase
著者Longenecker, K.L, Raich, D, Korepanova, A.V.
登録日2017-02-02
公開日2017-06-28
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.93 Å)
主引用文献SAR and characterization of non-substrate isoindoline urea inhibitors of nicotinamide phosphoribosyltransferase (NAMPT).
Bioorg. Med. Chem. Lett., 27, 2017
8DYG
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BU of 8dyg by Molmil
IL17A homodimer bound to Compound 7
分子名称: (5P)-2-hydroxy-5-(6-methylquinolin-5-yl)benzoic acid, Interleukin-17A
著者Argiriadi, M.A, Goedken, E.R.
登録日2022-08-04
公開日2022-09-07
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.49 Å)
主引用文献Identification and structure-based drug design of cell-active inhibitors of interleukin 17A at a novel C-terminal site.
Sci Rep, 12, 2022
8DYH
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BU of 8dyh by Molmil
IL17A homodimer bound to Compound 6
分子名称: (5P)-N-benzyl-6-chloro-5-(quinolin-5-yl)pyridin-3-amine, GLYCEROL, Interleukin-17A
著者Argiriadi, M.A, Goedken, E.R.
登録日2022-08-04
公開日2022-09-07
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.94 Å)
主引用文献Identification and structure-based drug design of cell-active inhibitors of interleukin 17A at a novel C-terminal site.
Sci Rep, 12, 2022
8DYI
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BU of 8dyi by Molmil
IL17A homodimer bound to Compound 5
分子名称: (5P)-5-[5-(benzylamino)pyridin-3-yl]-N-[2-(morpholin-4-yl)ethyl]-1H-indazol-3-amine, Interleukin-17A
著者Argiriadi, M.A, Goedken, E.R.
登録日2022-08-04
公開日2022-09-07
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.28 Å)
主引用文献Identification and structure-based drug design of cell-active inhibitors of interleukin 17A at a novel C-terminal site.
Sci Rep, 12, 2022
8DYF
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BU of 8dyf by Molmil
IL17A homodimer bound to Compound 10
分子名称: (5M)-3-[({2-[2-(2-{2-[2-({[(5M)-3-carboxy-5-(5,8-dihydroquinolin-4-yl)phenyl]amino}methyl)phenoxy]ethoxy}ethoxy)ethoxy]phenyl}methyl)amino]-5-(quinolin-4-yl)benzoic acid, Interleukin-17A
著者Argiriadi, M.A, Goedken, E.R.
登録日2022-08-04
公開日2022-09-07
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.02 Å)
主引用文献Identification and structure-based drug design of cell-active inhibitors of interleukin 17A at a novel C-terminal site.
Sci Rep, 12, 2022
2KP8
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BU of 2kp8 by Molmil
Ligand bound to a model peptide that mimics the open fusogenic form
分子名称: 5-{[(4'-methoxybiphenyl-4-yl)methyl][(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl}benzene-1,2,4-tricarboxylic acid, Model peptide
著者Olejniczak, E.T.
登録日2009-10-09
公開日2010-01-19
最終更新日2023-07-26
実験手法SOLUTION NMR
主引用文献Non-peptide entry inhibitors of HIV-1 that target the gp41 coiled coil pocket.
Bioorg.Med.Chem.Lett., 20, 2010
2QF6
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BU of 2qf6 by Molmil
HSP90 complexed with A56322
分子名称: 6-(3-BROMO-2-NAPHTHYL)-1,3,5-TRIAZINE-2,4-DIAMINE, Heat shock protein HSP 90-alpha
著者Park, C.H.
登録日2007-06-26
公開日2008-07-01
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (3.1 Å)
主引用文献Discovery and design of novel HSP90 inhibitors using multiple fragment-based design strategies.
Chem.Biol.Drug Des., 70, 2007
2QG2
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BU of 2qg2 by Molmil
HSP90 complexed with A917985
分子名称: 3-({2-[(2-AMINO-6-METHYLPYRIMIDIN-4-YL)ETHYNYL]BENZYL}AMINO)-1,3-OXAZOL-2(3H)-ONE, Heat shock protein HSP 90-alpha
著者Park, C.H.
登録日2007-06-28
公開日2008-07-01
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Discovery and design of novel HSP90 inhibitors using multiple fragment-based design strategies.
Chem.Biol.Drug Des., 70, 2007
2QG0
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BU of 2qg0 by Molmil
HSP90 complexed with A943037
分子名称: Heat shock protein HSP 90-alpha, N-[(2-AMINO-6-METHYLPYRIMIDIN-4-YL)METHYL]-3-{[(E)-(2-OXODIHYDROFURAN-3(2H)-YLIDENE)METHYL]AMINO}BENZENESULFONAMIDE
著者Park, C.H.
登録日2007-06-28
公開日2008-07-01
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Discovery and design of novel HSP90 inhibitors using multiple fragment-based design strategies.
Chem.Biol.Drug Des., 70, 2007
2QFO
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BU of 2qfo by Molmil
HSP90 complexed with A143571 and A516383
分子名称: (3E)-3-[(phenylamino)methylidene]dihydrofuran-2(3H)-one, 4-METHYL-6-(TRIFLUOROMETHYL)PYRIMIDIN-2-AMINE, Heat shock protein HSP 90-alpha
著者Park, C.H.
登録日2007-06-27
公開日2008-07-01
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (1.68 Å)
主引用文献Discovery and design of novel HSP90 inhibitors using multiple fragment-based design strategies.
CHEM.BIOL.DRUG DES., 70, 2007
2GVF
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BU of 2gvf by Molmil
HCV NS3-4A protease domain complexed with a macrocyclic ketoamide inhibitor, SCH419021
分子名称: (6R,8S,11S)-11-CYCLOHEXYL-N-(1-{[(2-{[(1S)-2-(DIMETHYLAMINO)-2-OXO-1-PHENYLETHYL]AMINO}-2-OXOETHYL)AMINO](OXO)ACETYL}BUTYL)-10,13-DIOXO-2,5-DIOXA-9,12-DIAZATRICYCLO[14.3.1.1~6,9~]HENICOSA-1(20),16,18-TRIENE-8-CARBOXAMIDE, Polyprotein, ZINC ION, ...
著者Arasappan, A, Njoroge, F.G, Chen, K.X, Venkatraman, S, Parekh, T.N, Gu, H, Pichardo, J, Butkiewicz, N, Prongay, A, Madison, V, Girijavallabhan, V.
登録日2006-05-02
公開日2007-01-23
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献P2-P4 macrocyclic inhibitors of hepatitis C virus NS3-4A serine protease.
Bioorg.Med.Chem.Lett., 16, 2006

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