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1RGQ
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BU of 1rgq by Molmil
M9A HCV Protease complex with pentapeptide keto-amide inhibitor
Descriptor: 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, ...
Authors:Liu, Y, Stoll, V.S, Richardson, P.L, Saldivar, A, Klaus, J.L, Molla, A, Kohlbrenner, W, Kati, W.M.
Deposit date:2003-11-12
Release date:2004-10-19
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.9 Å)
Cite: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
Descriptor: (2S)-2-{[4-(3-amino-4-methylphenyl)-6-methylpyrimidin-2-yl]oxy}-3-methoxy-3,3-diphenylpropanoic acid, Interleukin-36 gamma
Authors: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.
Deposit date:2019-06-10
Release date:2019-06-26
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2 Å)
Cite: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
Descriptor: Pituitary adenylate cyclase-activating polypeptide, Pituitary adenylate cyclase-activating polypeptide type I receptor
Authors: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.
Deposit date:2007-03-07
Release date:2007-05-22
Last modified:2023-12-20
Method:SOLUTION NMR
Cite: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
Descriptor: BNP peptide epitope, Fab 106.3 heavy chain, Fab 106.3 light chain
Authors:Longenecker, K.L, Ruan, Q, Fry, E.H, Saldana, S.S, Brophy, S.E, Richardson, P.L, Tetin, S.Y.
Deposit date:2008-08-20
Release date:2009-07-07
Last modified:2017-10-25
Method:X-RAY DIFFRACTION (2.1 Å)
Cite: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
Descriptor: (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
Authors:Jakob, C.G, Zhu, H.
Deposit date:2016-12-14
Release date:2017-03-15
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.343 Å)
Cite: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
Descriptor: (3R,4S)-1-[(2-methoxyphenyl)methyl]-N,N-dimethyl-4-(1-methylindol-3-yl)pyrrolidin-3-amine, Polycomb protein EED
Authors:Jakob, C.G, Zhu, H.
Deposit date:2016-12-07
Release date:2017-03-15
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.28 Å)
Cite: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
Descriptor: N-[4-({[(3S)-oxolan-3-yl]methyl}carbamoyl)phenyl]-1,3-dihydro-2H-isoindole-2-carboxamide, Nicotinamide phosphoribosyltransferase, SULFATE ION
Authors:Longenecker, K.L, Raich, D, Korepanova, A.V.
Deposit date:2016-11-30
Release date:2017-06-28
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.89 Å)
Cite: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
Descriptor: (3R,4S)-1-[(2-bromo-6-fluorophenyl)methyl]-N,N-dimethyl-4-(1-methyl-1H-indol-3-yl)pyrrolidin-3-amine, Polycomb protein EED
Authors:Jakob, C.G, Zhu, H.
Deposit date:2016-12-14
Release date:2017-03-15
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.45 Å)
Cite: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
Descriptor: 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
Authors:Jakob, C.G, Zhu, H.
Deposit date:2016-12-07
Release date:2017-03-15
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.64 Å)
Cite: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
Descriptor: N-{4-[1-(2-methylpropanoyl)piperidin-4-yl]phenyl}-2H-pyrrolo[3,4-c]pyridine-2-carboxamide, Nicotinamide phosphoribosyltransferase, SULFATE ION
Authors:Longenecker, K.L, Raich, D, Korepanova, A.V.
Deposit date:2016-11-30
Release date:2017-06-28
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.73 Å)
Cite: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
Descriptor: 5-fluoro-N-{4-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]phenyl}-2H-isoindole-2-carboxamide, Nicotinamide phosphoribosyltransferase
Authors:Longenecker, K.L, Raich, D, Korepanova, A.V.
Deposit date:2017-02-02
Release date:2017-06-28
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.69 Å)
Cite: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
Descriptor: N-{4-[(3-phenylpropyl)carbamoyl]phenyl}-2H-isoindole-2-carboxamide, Nicotinamide phosphoribosyltransferase
Authors:Longenecker, K.L, Raich, D, Korepanova, A.V.
Deposit date:2017-02-02
Release date:2017-06-28
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.93 Å)
Cite: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
Descriptor: (5P)-2-hydroxy-5-(6-methylquinolin-5-yl)benzoic acid, Interleukin-17A
Authors:Argiriadi, M.A, Goedken, E.R.
Deposit date:2022-08-04
Release date:2022-09-07
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.49 Å)
Cite: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
Descriptor: (5P)-N-benzyl-6-chloro-5-(quinolin-5-yl)pyridin-3-amine, GLYCEROL, Interleukin-17A
Authors:Argiriadi, M.A, Goedken, E.R.
Deposit date:2022-08-04
Release date:2022-09-07
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.94 Å)
Cite: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
Descriptor: (5P)-5-[5-(benzylamino)pyridin-3-yl]-N-[2-(morpholin-4-yl)ethyl]-1H-indazol-3-amine, Interleukin-17A
Authors:Argiriadi, M.A, Goedken, E.R.
Deposit date:2022-08-04
Release date:2022-09-07
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.28 Å)
Cite: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
Descriptor: (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
Authors:Argiriadi, M.A, Goedken, E.R.
Deposit date:2022-08-04
Release date:2022-09-07
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.02 Å)
Cite: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
Descriptor: 5-{[(4'-methoxybiphenyl-4-yl)methyl][(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl}benzene-1,2,4-tricarboxylic acid, Model peptide
Authors:Olejniczak, E.T.
Deposit date:2009-10-09
Release date:2010-01-19
Last modified:2023-07-26
Method:SOLUTION NMR
Cite: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
Descriptor: 6-(3-BROMO-2-NAPHTHYL)-1,3,5-TRIAZINE-2,4-DIAMINE, Heat shock protein HSP 90-alpha
Authors:Park, C.H.
Deposit date:2007-06-26
Release date:2008-07-01
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (3.1 Å)
Cite: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
Descriptor: 3-({2-[(2-AMINO-6-METHYLPYRIMIDIN-4-YL)ETHYNYL]BENZYL}AMINO)-1,3-OXAZOL-2(3H)-ONE, Heat shock protein HSP 90-alpha
Authors:Park, C.H.
Deposit date:2007-06-28
Release date:2008-07-01
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.8 Å)
Cite: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
Descriptor: Heat shock protein HSP 90-alpha, N-[(2-AMINO-6-METHYLPYRIMIDIN-4-YL)METHYL]-3-{[(E)-(2-OXODIHYDROFURAN-3(2H)-YLIDENE)METHYL]AMINO}BENZENESULFONAMIDE
Authors:Park, C.H.
Deposit date:2007-06-28
Release date:2008-07-01
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.85 Å)
Cite: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
Descriptor: (3E)-3-[(phenylamino)methylidene]dihydrofuran-2(3H)-one, 4-METHYL-6-(TRIFLUOROMETHYL)PYRIMIDIN-2-AMINE, Heat shock protein HSP 90-alpha
Authors:Park, C.H.
Deposit date:2007-06-27
Release date:2008-07-01
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.68 Å)
Cite: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
Descriptor: (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, ...
Authors: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.
Deposit date:2006-05-02
Release date:2007-01-23
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:P2-P4 macrocyclic inhibitors of hepatitis C virus NS3-4A serine protease.
Bioorg.Med.Chem.Lett., 16, 2006

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