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4KE1
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BU of 4ke1 by Molmil
Crystal structure of BACE1 in complex with hydroxyethylamine-macrocyclic inhibitor 19
Descriptor: (12S)-12-[(1R)-2-{[(4S)-6-ethyl-3,4-dihydrospiro[chromene-2,1'-cyclobutan]-4-yl]amino}-1-hydroxyethyl]-1,13-diazatricyclo[13.3.1.1~6,10~]icosa-6(20),7,9,15(19),16-pentaene-14,18-dione, Beta-Secretase 1, GLYCEROL, ...
Authors:Whittington, D.A, Long, A.M, Li, V.
Deposit date:2013-04-25
Release date:2013-07-03
Last modified:2013-07-17
Method:X-RAY DIFFRACTION (1.91 Å)
Cite:Hydroxyethylamine-based inhibitors of BACE1: P1-P3 macrocyclization can improve potency, selectivity, and cell activity.
Bioorg.Med.Chem.Lett., 23, 2013
4KE0
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BU of 4ke0 by Molmil
Crystal structure of BACE1 in complex with hydroxyethylamine-macrocyclic inhibitor 13
Descriptor: (3S)-3-[(1R)-2-{[(4S)-6-ethyl-3,4-dihydrospiro[chromene-2,1'-cyclobutan]-4-yl]amino}-1-hydroxyethyl]-4-azabicyclo[10.3.1]hexadeca-1(16),12,14-trien-5-one, Beta-secretase 1, GLYCEROL, ...
Authors:Whittington, D.A, Long, A.M, Li, V.
Deposit date:2013-04-25
Release date:2013-07-03
Last modified:2013-07-17
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Hydroxyethylamine-based inhibitors of BACE1: P1-P3 macrocyclization can improve potency, selectivity, and cell activity.
Bioorg.Med.Chem.Lett., 23, 2013
4K9H
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BU of 4k9h by Molmil
Bace-1 inhibitor complex
Descriptor: 1-cyclopentyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-{[3-(trifluoromethyl)benzyl]amino}butan-2-yl]-6-oxo-5-(2-oxopyrrolidin-1-yl)-1,6-dihydropyridine-3-carboxamide, Beta-secretase 1
Authors:Jordan, S.R.
Deposit date:2013-04-19
Release date:2013-07-10
Last modified:2013-07-17
Method:X-RAY DIFFRACTION (2.29 Å)
Cite:Hydroxyethylamine-based inhibitors of BACE1: P1-P3 macrocyclization can improve potency, selectivity, and cell activity.
Bioorg.Med.Chem.Lett., 23, 2013
7XNA
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BU of 7xna by Molmil
Crystal structure of somatostatin receptor 2 (SSTR2) with peptide antagonist CYN 154806
Descriptor: CYN 154806, Somatostatin receptor type 2,Endo-1,4-beta-xylanase
Authors:Zhao, W, Han, S, Qiu, N, Feng, W, Lu, M, Yang, D, Wang, M.-W, Wu, B, Zhao, Q.
Deposit date:2022-04-28
Release date:2022-08-03
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:Structural insights into ligand recognition and selectivity of somatostatin receptors.
Cell Res., 32, 2022
7XMR
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BU of 7xmr by Molmil
CryoEM structure of the somatostatin receptor 2 (SSTR2) in complex with Gi1 and its endogeneous peptide ligand SST-14
Descriptor: 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, Guanine nucleotide-binding protein G(i) subunit alpha-1, ...
Authors:Wenli, Z, Shuo, H, Na, Q, Wenbo, Z, Mengjie, L, Dehua, Y, Ming-Wei, W, Wu, B, Zhao, Q.
Deposit date:2022-04-26
Release date:2022-08-03
Last modified:2022-08-17
Method:ELECTRON MICROSCOPY (3.1 Å)
Cite:Structural insights into ligand recognition and selectivity of somatostatin receptors.
Cell Res., 32, 2022
7XN9
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BU of 7xn9 by Molmil
Crystal structure of SSTR2 and L-054,522 complex
Descriptor: 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Somatostatin receptor type 2,Endo-1,4-beta-xylanase, tert-butyl (2S)-6-azanyl-2-[[(2R,3S)-3-(1H-indol-3-yl)-2-[[4-(2-oxidanylidene-3H-benzimidazol-1-yl)piperidin-1-yl]carbonylamino]butanoyl]amino]hexanoate
Authors:Zhao, W, Han, S, Qiu, N, Feng, W, Lu, M, Yang, D, Wang, M.-W, Wu, B, Zhao, Q.
Deposit date:2022-04-28
Release date:2022-08-03
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Structural insights into ligand recognition and selectivity of somatostatin receptors.
Cell Res., 32, 2022
7XMS
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BU of 7xms by Molmil
CryoEM structure of somatostatin receptor 4 (SSTR4) in complex with Gi1 and its endogeneous ligand SST-14
Descriptor: 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, Guanine nucleotide-binding protein G(i) subunit alpha-1, ...
Authors:Wenli, Z, Shuo, H, Na, Q, Wenbo, Z, Mengjie, L, Dehua, Y, Ming-Wei, W, Wu, B, Zhao, Q.
Deposit date:2022-04-26
Release date:2022-08-03
Last modified:2022-08-17
Method:ELECTRON MICROSCOPY (2.9 Å)
Cite:Structural insights into ligand recognition and selectivity of somatostatin receptors.
Cell Res., 32, 2022
7XMT
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BU of 7xmt by Molmil
CryoEM structure of somatostatin receptor 4 (SSTR4) with Gi1 and J-2156
Descriptor: (2~{S})-2-[[(2~{S})-4-azanyl-2-[(4-methylnaphthalen-1-yl)sulfonylamino]butanoyl]amino]-3-phenyl-propanimidic acid, 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:Wenli, Z, Shuo, H, Na, Q, Wenbo, Z, Mengjie, L, Dehua, Y, Ming-Wei, W, Wu, B, Zhao, Q.
Deposit date:2022-04-26
Release date:2022-08-03
Last modified:2022-08-17
Method:ELECTRON MICROSCOPY (2.8 Å)
Cite:Structural insights into ligand recognition and selectivity of somatostatin receptors.
Cell Res., 32, 2022
4DH6
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BU of 4dh6 by Molmil
Structure of Bace-1 (Beta-Secretase) in Complex with (2R)-N-((2S,3R)-1-(benzo[d][1,3]dioxol-5-yl)-3-hydroxy-4-((S)-6'-neopentyl-3',4'-dihydrospiro[cyclobutane-1,2'-pyrano[2,3-b]pyridine]-4'-ylamino)butan-2-yl)-2-methoxypropanamide
Descriptor: (2R)-N-[(2S,3R)-1-(1,3-benzodioxol-5-yl)-4-{[(4'S)-6'-(2,2-dimethylpropyl)-3',4'-dihydrospiro[cyclobutane-1,2'-pyrano[2,3-b]pyridin]-4'-yl]amino}-3-hydroxybutan-2-yl]-2-methoxypropanamide, Beta-secretase 1, GLYCEROL, ...
Authors:Sickmier, E.A.
Deposit date:2012-01-27
Release date:2012-04-18
Last modified:2013-07-03
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Design and preparation of a potent series of hydroxyethylamine containing beta-secretase inhibitors that demonstrate robust reduction of central beta-amyloid.
J.Med.Chem., 55, 2012
4DUS
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BU of 4dus by Molmil
Structure of Bace-1 (Beta-Secretase) in complex with N-((2S,3R)-1-(4-fluorophenyl)-3-hydroxy-4-((6'-neopentyl-3',4'-dihydrospiro[cyclobutane-1,2'-pyrano[2,3-b]pyridin]-4'-yl)amino)butan-2-yl)acetamide
Descriptor: Beta-secretase 1, GLYCEROL, IODIDE ION, ...
Authors:Sickmier, E.A.
Deposit date:2012-02-22
Release date:2012-10-10
Last modified:2014-07-02
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:A Potent and Orally Efficacious, Hydroxyethylamine-Based Inhibitor of beta-Secretase.
ACS Med Chem Lett, 3, 2012
4DI2
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BU of 4di2 by Molmil
Crystal structure of BACE1 in complex with hydroxyethylamine inhibitor 37
Descriptor: (2R)-N-{(2S,3R)-4-{[(4'S)-6'-(2,2-dimethylpropyl)-3',4'-dihydrospiro[cyclobutane-1,2'-pyrano[2,3-b]pyridin]-4'-yl]amino}-3-hydroxy-1-[3-(1,3-thiazol-2-yl)phenyl]butan-2-yl}-2-methoxypropanamide, Beta-secretase 1, GLYCEROL
Authors:Whittington, D.A, Long, A.M.
Deposit date:2012-01-30
Release date:2012-10-10
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:Design and synthesis of potent, orally efficacious hydroxyethylamine derived beta-site amyloid precursor protein cleaving enzyme (BACE1) inhibitors.
J.Med.Chem., 55, 2012
4FS4
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BU of 4fs4 by Molmil
Structure of BACE Bound to (S)-4-(3'-methoxy-[1,1'-biphenyl]-3-yl)-1,4-dimethyl-6-oxotetrahydropyrimidin-2(1H)-iminium
Descriptor: (6S)-2-amino-6-(3'-methoxybiphenyl-3-yl)-3,6-dimethyl-5,6-dihydropyrimidin-4(3H)-one, Beta-secretase 1, L(+)-TARTARIC ACID
Authors:Strickland, C, Stamford, A.
Deposit date:2012-06-26
Release date:2012-10-10
Last modified:2014-07-23
Method:X-RAY DIFFRACTION (1.74 Å)
Cite:A Potent and Orally Efficacious, Hydroxyethylamine-Based Inhibitor of beta-Secretase.
ACS Med Chem Lett, 3, 2012
4HF4
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BU of 4hf4 by Molmil
Crystal Structure of PDE10A with a biaryl ether inhibitor (1-(1-(3-(4-(benzo[d]thiazol-2-ylamino)phenoxy)pyrazin-2-yl)piperidin-4-yl)ethanol)
Descriptor: (1S)-1-(1-{3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl}piperidin-4-yl)ethanol, GLYCEROL, SULFATE ION, ...
Authors:Chmait, S, Jordan, S.
Deposit date:2012-10-04
Release date:2012-12-12
Method:X-RAY DIFFRACTION (2 Å)
Cite:Discovery of selective biaryl ethers as PDE10A inhibitors: Improvement in potency and mitigation of Pgp-mediated efflux.
Bioorg.Med.Chem.Lett., 22, 2012
4HEU
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BU of 4heu by Molmil
Crystal Structure of PDE10A with a biaryl ether inhibitor ((1-(3-(4-((1H-benzo[d]imidazol-2-yl)amino)phenoxy)pyridin-2-yl)piperidin-4-yl)methanol)
Descriptor: (1-{3-[4-(1H-benzimidazol-2-ylamino)phenoxy]pyridin-2-yl}piperidin-4-yl)methanol, SULFATE ION, ZINC ION, ...
Authors:Chmait, S, Jordan, S.
Deposit date:2012-10-04
Release date:2012-12-12
Method:X-RAY DIFFRACTION (2 Å)
Cite:Discovery of selective biaryl ethers as PDE10A inhibitors: Improvement in potency and mitigation of Pgp-mediated efflux.
Bioorg.Med.Chem.Lett., 22, 2012
5HZW
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BU of 5hzw by Molmil
Crystal structure of the orphan region of human endoglin/CD105 in complex with BMP9
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Growth/differentiation factor 2, Maltose-binding periplasmic protein,Endoglin, ...
Authors:Bokhove, M, Saito, T, Jovine, L.
Deposit date:2016-02-03
Release date:2017-06-07
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (4.451 Å)
Cite:Structural Basis of the Human Endoglin-BMP9 Interaction: Insights into BMP Signaling and HHT1.
Cell Rep, 19, 2017
5I04
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BU of 5i04 by Molmil
Crystal structure of the orphan region of human endoglin/CD105
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Maltose-binding periplasmic protein,Endoglin, TRIETHYLENE GLYCOL, ...
Authors:Saito, T, Bokhove, M, de Sanctis, D, Jovine, L.
Deposit date:2016-02-03
Release date:2017-06-07
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.42 Å)
Cite:Structural Basis of the Human Endoglin-BMP9 Interaction: Insights into BMP Signaling and HHT1.
Cell Rep, 19, 2017
6M1H
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BU of 6m1h by Molmil
CryoEM structure of human PAC1 receptor in complex with maxadilan
Descriptor: 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, Guanine nucleotide-binding protein G(s) subunit alpha isoforms short, ...
Authors:Song, X, Wang, J, Zhang, D, Wang, H.W, Ma, Y.
Deposit date:2020-02-26
Release date:2020-03-11
Last modified:2020-05-27
Method:ELECTRON MICROSCOPY (3.6 Å)
Cite:Cryo-EM structures of PAC1 receptor reveal ligand binding mechanism.
Cell Res., 30, 2020
6M1I
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BU of 6m1i by Molmil
CryoEM structure of human PAC1 receptor in complex with PACAP38
Descriptor: 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, Guanine nucleotide-binding protein G(s) subunit alpha isoforms short, ...
Authors:Song, X, Wang, J, Zhang, D, Wang, H.W, Ma, Y.
Deposit date:2020-02-26
Release date:2020-03-11
Last modified:2020-05-27
Method:ELECTRON MICROSCOPY (3.5 Å)
Cite:Cryo-EM structures of PAC1 receptor reveal ligand binding mechanism.
Cell Res., 30, 2020
7C2E
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BU of 7c2e by Molmil
GLP-1R-Gs complex structure with a small molecule full agonist
Descriptor: 2-[[4-[6-[(4-cyano-2-fluoranyl-phenyl)methoxy]pyridin-2-yl]-3,6-dihydro-2~{H}-pyridin-1-yl]methyl]-3-[[(2~{S})-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid, Glucagon-like peptide 1 receptor, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ...
Authors:Ma, H, Yuan, D.P, Huang, W, Wenge, Z, Xu, E.
Deposit date:2020-05-07
Release date:2020-08-26
Last modified:2020-12-16
Method:ELECTRON MICROSCOPY (4.2 Å)
Cite:Structural insights into the activation of GLP-1R by a small molecule agonist.
Cell Res., 30, 2020
5VKI
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BU of 5vki by Molmil
Crystal structure of P[19] rotavirus VP8* complexed with mucin core 2
Descriptor: GLYCEROL, Outer capsid protein VP4, SULFATE ION, ...
Authors:Xu, S, Liu, Y, Woodruff, A, Zhong, W, Jiang, X, Kennedy, M.A.
Deposit date:2017-04-21
Release date:2017-11-08
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structural basis of glycan specificity of P[19] VP8*: Implications for rotavirus zoonosis and evolution.
PLoS Pathog., 13, 2017
5VKS
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BU of 5vks by Molmil
Crystal structure of P[19] rotavirus VP8* complexed with LNFPI
Descriptor: GLYCEROL, Outer capsid protein VP4, SULFATE ION, ...
Authors:Xu, S, Liu, Y, Woodruff, A, Zhong, W, Jiang, X, Kennedy, M.A.
Deposit date:2017-04-22
Release date:2017-11-08
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.94 Å)
Cite:Structural basis of glycan specificity of P[19] VP8*: Implications for rotavirus zoonosis and evolution.
PLoS Pathog., 13, 2017
7E14
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BU of 7e14 by Molmil
Compound2_GLP-1R_OWL833_Gs complex structure
Descriptor: 3-[(1S,2S)-1-(5-[(4S)-2,2-dimethyloxan-4-yl]-2-{(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methyl-1H-indazol-5-yl)-2-oxo-2,3-dihydro-1H-imidazol-1-yl]-4-methyl-2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1H-indol-1-yl)-2-methylcyclopropyl]-1,2,4-oxadiazol-5(4H)-one, CHOLESTEROL, G protein, ...
Authors:Cong, Z.T, Chen, L.N, Ma, H.L, Yang, D.H, Xu, H.E, Zhang, Y, Wang, M.W.
Deposit date:2021-01-30
Release date:2021-07-07
Last modified:2024-03-27
Method:ELECTRON MICROSCOPY (2.9 Å)
Cite:Molecular insights into ago-allosteric modulation of the human glucagon-like peptide-1 receptor.
Nat Commun, 12, 2021
7XQL
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BU of 7xql by Molmil
complex structure of LegA15 with GNP
Descriptor: Ankyrin repeat-containing protein, PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER
Authors:Chen, T.T, Lin, Y.L.
Deposit date:2022-05-07
Release date:2023-05-17
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.272 Å)
Cite:Atypical Legionella GTPase effector hijacks host vesicular transport factor p115 to regulate host lipid droplet.
Sci Adv, 8, 2022
7CU2
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BU of 7cu2 by Molmil
CRYSTAL STRUCTURE OF STREPTOMYCES ALBOGRISEOLUS FLAVIN-DEPENDENT TRYPTOPHAN 6-HALOGENASE THAL IN COMPLEX WITH REDUCED FAD
Descriptor: DIHYDROFLAVINE-ADENINE DINUCLEOTIDE, Tryptophan 6-halogenase
Authors:Chitnumsub, P, Jaruwat, A, Phintha, A, Chaiyen, P.
Deposit date:2020-08-20
Release date:2020-11-25
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Dissecting the low catalytic capability of flavin-dependent halogenases.
J.Biol.Chem., 296, 2020
7CU0
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BU of 7cu0 by Molmil
Crystal structure of Streptomyces albogriseolus flavin-dependent tryptophan 6-halogenase Thal in complex with tryptophan
Descriptor: TRYPTOPHAN, Tryptophan 6-halogenase
Authors:Chitnumsub, P, Jaruwat, A, Phintha, A, Chaiyen, P.
Deposit date:2020-08-20
Release date:2020-11-25
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Dissecting the low catalytic capability of flavin-dependent halogenases.
J.Biol.Chem., 296, 2020

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數據於2024-06-19公開中

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