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7S8L
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BU of 7s8l by Molmil
CryoEM structure of Gq-coupled MRGPRX2 with peptide agonist Cortistatin-14
Descriptor: Cortistatin 14, Gs-mini-Gq chimera, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ...
Authors:Cao, C, Fay, J.F, Gumpper, R.H, Roth, B.L.
Deposit date:2021-09-18
Release date:2021-11-17
Last modified:2025-05-21
Method:ELECTRON MICROSCOPY (2.45 Å)
Cite:Structure, function and pharmacology of human itch GPCRs.
Nature, 600, 2021
7S8M
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BU of 7s8m by Molmil
CryoEM structure of Gi-coupled MRGPRX2 with peptide agonist Cortistatin-14
Descriptor: Cortistatin 14, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, ...
Authors:Cao, C, Fay, J.F, Gumpper, R.H, Roth, B.L.
Deposit date:2021-09-18
Release date:2021-11-17
Last modified:2025-06-04
Method:ELECTRON MICROSCOPY (2.54 Å)
Cite:Structure, function and pharmacology of human itch GPCRs.
Nature, 600, 2021
7S8N
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BU of 7s8n by Molmil
CryoEM structure of Gq-coupled MRGPRX2 with small molecule agonist (R)-Zinc-3573
Descriptor: (3R)-N,N-dimethyl-1-[(8S)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-3-amine, Gs-mini-Gq chimera, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ...
Authors:Cao, C, Fay, J.F, Gumpper, R.H, Roth, B.L.
Deposit date:2021-09-18
Release date:2021-11-17
Last modified:2025-05-28
Method:ELECTRON MICROSCOPY (2.9 Å)
Cite:Structure, function and pharmacology of human itch GPCRs.
Nature, 600, 2021
7S8P
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BU of 7s8p by Molmil
CryoEM structure of Gq-coupled MRGPRX4 with small molecule agonist MS47134
Descriptor: Gs-mini-Gq chimera, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, ...
Authors:Cao, C, Fay, J.F, Gumpper, R.H, Roth, B.L.
Deposit date:2021-09-18
Release date:2021-11-17
Last modified:2025-06-04
Method:ELECTRON MICROSCOPY (2.6 Å)
Cite:Structure, function and pharmacology of human itch GPCRs.
Nature, 600, 2021
3S98
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BU of 3s98 by Molmil
human IFNAR1
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Interferon alpha/beta receptor 1
Authors:Thomas, C, Garcia, K.C.
Deposit date:2011-06-01
Release date:2011-08-31
Last modified:2024-11-20
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structural linkage between ligand discrimination and receptor activation by type I interferons.
Cell(Cambridge,Mass.), 146, 2011
2V40
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BU of 2v40 by Molmil
Human Adenylosuccinate synthetase isozyme 2 in complex with GDP
Descriptor: ADENYLOSUCCINATE SYNTHETASE ISOZYME 2, GUANOSINE-5'-DIPHOSPHATE
Authors:Welin, M, Moche, M, Arrowsmith, C, Berglund, H, Busam, R, Collins, R, Dahlgren, L.G, Edwards, A, Flodin, S, Flores, A, Graslund, S, Hammarstrom, M, Hallberg, B.M, Holmberg-Schiavone, L, Johansson, I, Kallas, A, Karlberg, T, Kotenyova, T, Lehtio, L, Nyman, T, Ogg, D, Persson, C, Sagemark, J, Stenmark, P, Sundstrom, M, Thorsell, A.G, Tresaugues, L, van den Berg, S, Weigelt, J, Nordlund, P, Structural Genomics Consortium (SGC)
Deposit date:2007-06-27
Release date:2007-07-10
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Human Adenylosuccinate Synthetase Isozyme 2 in Complex with Gdp
To be Published
2VJX
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BU of 2vjx by Molmil
Structural and biochemical evidence for a boat-like transition state in beta-mannosidases
Descriptor: (3S,4R,5R)-3,4-DIHYDROXY-5-(HYDROXYMETHYL)PIPERIDIN-2-ONE, 1,2-ETHANEDIOL, BETA-MANNOSIDASE, ...
Authors:Tailford, L.E, Offen, W.A, Smith, N.L, Dumon, C, Moreland, C, Gratien, J, Heck, M.P, Stick, R.V, Bleriot, Y, Vasella, A, Gilbert, H.J, Davies, G.J.
Deposit date:2007-12-14
Release date:2008-04-01
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Structural and Biochemical Evidence for a Boat-Like Transition State in Beta-Mannosidases.
Nat.Chem.Biol., 4, 2008
2V5X
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BU of 2v5x by Molmil
Crystal structure of HDAC8-inhibitor complex
Descriptor: (2R)-N~8~-HYDROXY-2-{[(5-METHOXY-2-METHYL-1H-INDOL-3-YL)ACETYL]AMINO}-N~1~-[2-(2-PHENYL-1H-INDOL-3-YL)ETHYL]OCTANEDIAMIDE, HISTONE DEACETYLASE 8, POTASSIUM ION, ...
Authors:Di Marco, S, Vannini, A, Volpari, C, Gallinari, P, Jones, P, Mattu, M, Carfi, A, Defrancesco, R, Steinkuhler, C.
Deposit date:2007-07-10
Release date:2007-09-04
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Substrate Binding to Histone Deacetylases as Revealed by Crystal Structure of Hdac8-Substrate Complex
Embo Rep., 8, 2007
3S8W
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BU of 3s8w by Molmil
D2 domain of human IFNAR2
Descriptor: CHLORIDE ION, Interferon alpha/beta receptor 2
Authors:Thomas, C, Garcia, K.C.
Deposit date:2011-05-31
Release date:2011-08-31
Last modified:2024-11-27
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Structural linkage between ligand discrimination and receptor activation by type I interferons.
Cell(Cambridge,Mass.), 146, 2011
2V30
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BU of 2v30 by Molmil
Human orotidine 5'-phosphate decarboxylase domain of uridine monophospate synthetase (UMPS) in complex with its product UMP.
Descriptor: OROTIDINE 5'-PHOSPHATE DECARBOXYLASE, URIDINE-5'-MONOPHOSPHATE
Authors:Moche, M, Ogg, D, Arrowsmith, C, Berglund, H, Busam, R, Collins, R, Dahlgren, L.G, Edwards, A, Flodin, S, Flores, A, Graslund, S, Hammarstrom, M, Hallberg, B.M, Holmberg-Schiavone, L, Johansson, I, Kallas, A, Karlberg, T, Kotenyova, T, Lehtio, L, Nyman, T, Persson, C, Sagemark, J, Stenmark, P, Sundstrom, M, Thorsell, A.G, van den Berg, S, Weigelt, J, Welin, M, Nordlund, P, Structural Genomics Consortium (SGC)
Deposit date:2007-06-10
Release date:2007-07-24
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:The Crystal Structure of Human Orotidine 5'-Decarboxylase Domain of Human Uridine Monophosphate Synthetase (Umps)
To be Published
2V60
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BU of 2v60 by Molmil
Structure of human MAO B in complex with the selective inhibitor 7-(3- chlorobenzyloxy)-4-carboxaldehyde-coumarin
Descriptor: 7-[(3-CHLOROBENZYL)OXY]-2-OXO-2H-CHROMENE-4-CARBALDEHYDE, AMINE OXIDASE (FLAVIN-CONTAINING) B, FLAVIN-ADENINE DINUCLEOTIDE
Authors:Binda, C, Wang, J, Pisani, L, Caccia, C, Carotti, A, Salvati, P, Edmondson, D.E, Mattevi, A.
Deposit date:2007-07-12
Release date:2007-10-16
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structures of Human Monoamine Oxidase B Complexes with Selective Noncovalent Inhibitors: Safinamide and Coumarin Analogs.
J.Med.Chem., 50, 2007
2VMJ
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BU of 2vmj by Molmil
Type 1 Copper-Binding Loop of Nitrite Reductase mutant: 130- CAPEGMVPWHVVSGM-144 to 130-CTPHPFM-136
Descriptor: 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, DISSIMILATORY COPPER-CONTAINING NITRITE REDUCTASE, ZINC ION
Authors:Sato, K, Firbank, S.J, Li, C, Banfield, M.J, Dennison, C.
Deposit date:2008-01-28
Release date:2008-12-23
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:The Importance of the Long Type 1 Copper-Binding Loop of Nitrite Reductase for Structure and Function.
Chemistry, 14, 2008
2V61
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BU of 2v61 by Molmil
Structure of human MAO B in complex with the selective inhibitor 7-(3- chlorobenzyloxy)-4-(methylamino)methyl-coumarin
Descriptor: 7-[(3-CHLOROBENZYL)OXY]-4-[(METHYLAMINO)METHYL]-2H-CHROMEN-2-ONE, AMINE OXIDASE (FLAVIN-CONTAINING) B, FLAVIN-ADENINE DINUCLEOTIDE
Authors:Binda, C, Wang, J, Pisani, L, Caccia, C, Carotti, A, Salvati, P, Edmondson, D.E, Mattevi, A.
Deposit date:2007-07-13
Release date:2007-10-16
Last modified:2024-11-20
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Structures of Human Monoamine Oxidase B Complexes with Selective Noncovalent Inhibitors: Safinamide and Coumarin Analogs.
J.Med.Chem., 50, 2007
2UZ9
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BU of 2uz9 by Molmil
Human guanine deaminase (guaD) in complex with zinc and its product Xanthine.
Descriptor: GUANINE DEAMINASE, XANTHINE, ZINC ION
Authors:Moche, M, Welin, M, Arrowsmith, C, Berglund, H, Busam, R, Collins, R, Dahlgren, L.G, Edwards, A, Flodin, S, Flores, A, Graslund, S, Hammarstrom, M, Hallberg, B.M, Holmberg-Schiavone, L, Johansson, I, Kallas, A, Karlberg, T, Kotenyova, T, Lehtio, L, Nyman, T, Ogg, D, Persson, C, Sagemark, J, Stenmark, P, Sundstrom, M, Thorsell, A.G, van den berg, S, Weigelt, J, Nordlund, P, Structural Genomics Consortium (SGC)
Deposit date:2007-04-26
Release date:2007-05-08
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Human Guanine Deaminase (Guad) in Complex with Zinc and its Product Xhantine
To be Published
2V1W
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BU of 2v1w by Molmil
Crystal structure of human LIM protein RIL (PDLIM4) PDZ domain bound to the C-terminal peptide of human alpha-actinin-1
Descriptor: 1,2-ETHANEDIOL, MAGNESIUM ION, PDZ AND LIM DOMAIN PROTEIN 4, ...
Authors:Soundararajan, M, Shrestha, L, Pike, A.C.W, Salah, E, Burgess-Brown, N, Elkins, J, Umeano, C, Ugochukwu, E, von Delft, F, Arrowsmith, C.H, Edwards, A, Weigelt, J, Sundstrom, M, Doyle, D.
Deposit date:2007-05-30
Release date:2007-06-12
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Unusual Binding Interactions in Pdz Domain Crystal Structures Help Explain Binding Mechanisms.
Protein Sci., 19, 2010
6TE6
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BU of 6te6 by Molmil
Crystal structure of Dot1L in complex with an inhibitor (compound 3).
Descriptor: Histone-lysine N-methyltransferase, H3 lysine-79 specific, ~{N}1-[(~{S})-(3-chlorophenyl)-pyridin-2-yl-methyl]-4-methylsulfonyl-~{N}2-pyrimidin-2-yl-benzene-1,2-diamine
Authors:Scheufler, C, Stauffer, F, Be, C, Moebitz, H.
Deposit date:2019-11-11
Release date:2019-12-11
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.98 Å)
Cite:New Potent DOT1L Inhibitors forin VivoEvaluation in Mouse.
Acs Med.Chem.Lett., 10, 2019
5J9Y
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BU of 5j9y by Molmil
EGFR-T790M in complex with pyrazolopyrimidine inhibitor 1b
Descriptor: (R)-1-(3-(4-amino-3-(naphthalen-1-yl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)prop-2-en-1-one, Epidermal growth factor receptor
Authors:Becker, C, Engel, J, Rauh, D.
Deposit date:2016-04-11
Release date:2016-08-17
Last modified:2024-11-20
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Insight into the Inhibition of Drug-Resistant Mutants of the Receptor Tyrosine Kinase EGFR.
Angew.Chem.Int.Ed.Engl., 55, 2016
9ODR
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BU of 9odr by Molmil
Structure of CRBN TBD bound to compound C1
Descriptor: (3S)-3-(6-oxo-6,8-dihydro-2H,7H-spiro[furo[2,3-e]isoindole-3,4'-piperidin]-7-yl)piperidine-2,6-dione, Protein cereblon, ZINC ION
Authors:Strickland, C, Rice, C.
Deposit date:2025-04-27
Release date:2025-05-28
Last modified:2025-06-25
Method:X-RAY DIFFRACTION (2.42 Å)
Cite:Discovery and Characterization of PVTX-321 as a Potent and Orally Bioavailable Estrogen Receptor Degrader for ER+/HER2- Breast Cancer.
J.Med.Chem., 68, 2025
9ODS
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BU of 9ods by Molmil
Structure of CRBN TBD bound to compound C3
Descriptor: (1P)-1-[(4S)-8H-spiro[furo[2,3-c]imidazo[1,2-a]pyridine-7,4'-piperidin]-3-yl]pyrimidine-2,4(1H,3H)-dione, Protein cereblon, ZINC ION
Authors:Strickland, C, Rice, C.
Deposit date:2025-04-27
Release date:2025-05-28
Last modified:2025-06-25
Method:X-RAY DIFFRACTION (2.61 Å)
Cite:Discovery and Characterization of PVTX-321 as a Potent and Orally Bioavailable Estrogen Receptor Degrader for ER+/HER2- Breast Cancer.
J.Med.Chem., 68, 2025
6Y7T
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BU of 6y7t by Molmil
Engineered conjugation of lysine-specific molecular tweezers with ExoS derived peptidic inhibitor enhance affinity towards target protein 14-3-3 through ditopic binding
Descriptor: 14-3-3 protein sigma, ExoSTWZ molecular tweezer, Exoenzyme S, ...
Authors:Guillory, X, Ottmann, C.
Deposit date:2020-03-02
Release date:2021-03-31
Last modified:2024-11-13
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Supramolecular Enhancement of a Natural 14-3-3 Protein Ligand.
J.Am.Chem.Soc., 143, 2021
5J3I
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BU of 5j3i by Molmil
NMR solution structure of [Sp, Sp]-PT dsDNA
Descriptor: DNA (5'-D(*CP*GP*(SSG)P*CP*CP*GP*CP*CP*GP*A)-3'), DNA (5'-D(*TP*CP*GP*GP*CP*GP*(SSG)P*CP*CP*G)-3')
Authors:Lan, W, Hu, Z, Cao, C.
Deposit date:2016-03-30
Release date:2016-11-16
Last modified:2024-05-15
Method:SOLUTION NMR
Cite:Structural investigation into physiological DNA phosphorothioate modification
Sci Rep, 6, 2016
6YM5
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BU of 6ym5 by Molmil
Crystal structure of BAY-091 with PIP4K2A
Descriptor: (2~{R})-2-[[3-cyano-2-[4-(2-fluoranyl-3-methyl-phenyl)phenyl]-1,7-naphthyridin-4-yl]amino]butanoic acid, PHOSPHATE ION, Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha
Authors:Holton, S.J, Wortmann, L, Braeuer, N, Irlbacher, H, Weiske, J, Lechner, C, Meier, R, Puetter, V, Christ, C, ter Laak, T, Lienau, P, Lesche, R, Nicke, B, Bauser, M, Haegebarth, A, von Nussbaum, F, Mumberg, D, Lemos, C.
Deposit date:2020-04-07
Release date:2021-04-14
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Discovery and Characterization of the Potent and Highly Selective 1,7-Naphthyridine-Based Inhibitors BAY-091 and BAY-297 of the Kinase PIP4K2A.
J.Med.Chem., 64, 2021
6YM3
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BU of 6ym3 by Molmil
Crystal structure of Compound 1 with PIP4K2A
Descriptor: (2~{R})-2-[[3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-5,8-dihydro-1,7-naphthyridin-4-yl]amino]propanoic acid, PHOSPHATE ION, Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha
Authors:Holton, S.J, Wortmann, L, Braeuer, N, Irlbacher, H, Weiske, J, Lechner, C, Meier, R, Puetter, V, Christ, C, ter Laak, T, Lienau, P, Lesche, R, Nicke, B, Bauser, M, Haegebarth, A, von Nussbaum, F, Mumberg, D, Lemos, C.
Deposit date:2020-04-07
Release date:2021-04-14
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Discovery and Characterization of the Potent and Highly Selective 1,7-Naphthyridine-Based Inhibitors BAY-091 and BAY-297 of the Kinase PIP4K2A.
J.Med.Chem., 64, 2021
6YM4
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BU of 6ym4 by Molmil
Crystal structure of BAY-297 with PIP4K2A
Descriptor: (2~{R})-2-[[2-[4-(3-chloranyl-2-fluoranyl-phenyl)phenyl]-3-cyano-1,7-naphthyridin-4-yl]amino]butanamide, GLYCEROL, Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha
Authors:Holton, S.J, Wortmann, L, Braeuer, N, Irlbacher, H, Weiske, J, Lechner, C, Meier, R, Puetter, V, Christ, C, ter Laak, T, Lienau, P, Lesche, R, Nicke, B, Bauser, M, Haegebarth, A, von Nussbaum, F, Mumberg, D, Lemos, C.
Deposit date:2020-04-07
Release date:2021-04-14
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Discovery and Characterization of the Potent and Highly Selective 1,7-Naphthyridine-Based Inhibitors BAY-091 and BAY-297 of the Kinase PIP4K2A.
J.Med.Chem., 64, 2021
4CG3
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BU of 4cg3 by Molmil
Structural and functional studies on a thermostable polyethylene therephtalate degrading hydrolase from Thermobifida fusca
Descriptor: CUTINASE, SULFATE ION
Authors:Roth, C, Wei, R, Oeser, T, Then, J, Foellner, C, Zimmermann, W, Straeter, N.
Deposit date:2013-11-20
Release date:2014-06-25
Last modified:2024-11-06
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Structural and Functional Studies on a Thermostable Polyethylene Terephthalate Degrading Hydrolase from Thermobifida Fusca.
Appl.Microbiol.Biotechnol., 98, 2014

238582

数据于2025-07-09公开中

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