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6CMJ
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BU of 6cmj by Molmil
Human CAMKK2 with GSK650393
Descriptor: 1,2-ETHANEDIOL, 2-(2-methylpropyl)-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid, Calcium/calmodulin-dependent protein kinase kinase 2, ...
Authors:Williams, S.P, Reid, R.A, Price, D.J, Drewry, D.H.
Deposit date:2018-03-05
Release date:2018-04-04
Last modified:2018-05-16
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:An orally available, brain-penetrant CAMKK2 inhibitor reduces food intake in rodent model.
Bioorg. Med. Chem. Lett., 28, 2018
3DDU
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BU of 3ddu by Molmil
Prolyl Oligopeptidase with GSK552
Descriptor: (6S)-1-chloro-3-[(4-fluorobenzyl)oxy]-6-(pyrrolidin-1-ylcarbonyl)pyrrolo[1,2-a]pyrazin-4(6H)-one, ACETATE ION, GLYCEROL, ...
Authors:Madauss, K.P, Reid, R.A, Haffner, C.D, Miller, A.B.
Deposit date:2008-06-06
Release date:2008-08-19
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.56 Å)
Cite:Pyrrolidinyl pyridone and pyrazinone analogues as potent inhibitors of prolyl oligopeptidase (POP)
Bioorg.Med.Chem.Lett., 18, 2008
5WAV
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BU of 5wav by Molmil
Fc AbVance: Increasing our knowledge of antibody structural space to enable faster and better decision-making in antibody drug discovery.
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-[2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-6)]alpha-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, Immunoglobulin gamma-1 heavy chain,Immunoglobulin gamma-1 heavy chain
Authors:Williams, S.P, Reid, R.A, Convery, M.A.
Deposit date:2017-06-27
Release date:2017-11-08
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:AbVance: Increasing our knowledge of antibody structural space to enable faster and better decision-making in antibody drug discovery.
To Be Published
5WAW
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BU of 5waw by Molmil
FcAbVance: Increasing our knowledge of antibody structural space to enable faster and better decision-making in antibody drug discovery
Descriptor: GLYCEROL, ZINC ION, fAb Heavy Chain, ...
Authors:Williams, S.P, Reid, R.A, Convery, M.
Deposit date:2017-06-27
Release date:2017-11-08
Last modified:2019-05-22
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:AbVance: Increasing our knowledge of antibody structural space to enable faster and better decision-making in antibody drug discovery.
Not Published
4Z2A
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BU of 4z2a by Molmil
Crystal structure of unglycosylated apo human furin @1.89A
Descriptor: 1,2-ETHANEDIOL, CALCIUM ION, Furin, ...
Authors:Gampe, R.T, Pearce, K, Reid, R.
Deposit date:2015-03-29
Release date:2016-05-04
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.89 Å)
Cite:BacMam production and crystal structure of nonglycosylated apo human furin at 1.89A resolution
Acta Crystallogr.,Sect.F, 2019
7LCU
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BU of 7lcu by Molmil
X-ray structure of Furin bound to BOS-318, a small molecule inhibitor
Descriptor: (1-{[2-(3,5-dichlorophenyl)-6-{[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]oxy}pyridin-4-yl]methyl}piperidin-4-yl)acetic acid, 1,2-ETHANEDIOL, CALCIUM ION, ...
Authors:Campobasso, N, Reid, R.
Deposit date:2021-01-11
Release date:2022-01-12
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.24 Å)
Cite:A highly selective, cell-permeable furin inhibitor BOS-318 rescues key features of cystic fibrosis airway disease.
Cell Chem Biol, 29, 2022
7SS8
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BU of 7ss8 by Molmil
Human P300 complexed with a proline-based inhibitor
Descriptor: 1,2-ETHANEDIOL, 1-[1-(4-chlorophenyl)cyclopentane-1-carbonyl]-N-{[3-(methylcarbamoyl)phenyl]methyl}-D-prolinamide, Histone acetyltransferase p300, ...
Authors:Shewchuk, L.M, Reid, R.A.
Deposit date:2021-11-10
Release date:2022-11-09
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Discovery of Proline-Based p300/CBP Inhibitors Using DNA-Encoded Library Technology in Combination with High-Throughput Screening.
J.Med.Chem., 65, 2022
7SSK
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BU of 7ssk by Molmil
Human P300 complexed with a glycine-based inhibitor
Descriptor: 1,2-ETHANEDIOL, ACETATE ION, Histone acetyltransferase p300, ...
Authors:Shewchuk, L.M, Reid, R.A.
Deposit date:2021-11-11
Release date:2022-11-09
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.36 Å)
Cite:Discovery of Proline-Based p300/CBP Inhibitors Using DNA-Encoded Library Technology in Combination with High-Throughput Screening.
J.Med.Chem., 65, 2022
7SZQ
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BU of 7szq by Molmil
Human P300 complexed with an azaindazole inhibitor
Descriptor: 1-[1-(4-chlorophenyl)cyclopentane-1-carbonyl]-N-1H-pyrazolo[4,3-b]pyridin-5-yl-D-prolinamide, Histone acetyltransferase p300
Authors:Shewchuk, L.M, Reid, R.A.
Deposit date:2021-11-29
Release date:2022-11-09
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Discovery of Proline-Based p300/CBP Inhibitors Using DNA-Encoded Library Technology in Combination with High-Throughput Screening.
J.Med.Chem., 65, 2022
6BSL
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BU of 6bsl by Molmil
BMP1 complexed with a reverse hydroxymate - compound 22
Descriptor: 1,2-ETHANEDIOL, Bone morphogenetic protein 1, N-(2-ethoxy-4-{5-[({[(2R)-2-{(1R)-1-[formyl(hydroxy)amino]propyl}heptanoyl]amino}methyl)carbamoyl]furan-2-yl}benzene-1-carbonyl)-L-aspartic acid, ...
Authors:Gampe, R, Shewchuk, L.
Deposit date:2017-12-04
Release date:2018-08-08
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:Reverse Hydroxamate Inhibitors of Bone Morphogenetic Protein 1.
ACS Med Chem Lett, 9, 2018
6BTQ
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BU of 6btq by Molmil
BMP1 complexed with a hydroxamate - compound 2
Descriptor: 1,2-ETHANEDIOL, Bone morphogenetic protein 1, N~2~-[(2H-1,3-benzodioxol-5-yl)methyl]-N-hydroxy-N~2~-[(4-methoxyphenyl)sulfonyl]-3-thiophen-2-yl-D-alaninamide, ...
Authors:Gampe, R, Shewchuk, L.
Deposit date:2017-12-07
Release date:2018-08-08
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Reverse Hydroxamate Inhibitors of Bone Morphogenetic Protein 1.
ACS Med Chem Lett, 9, 2018
3ZNS
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BU of 3zns by Molmil
HDAC7 bound with TFMO inhibitor tmp942
Descriptor: HISTONE DEACETYLASE 7, N-{[1-methyl-4-(4-phenyl-1,3-thiazol-2-yl)piperidin-4-yl]methyl}-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide, POTASSIUM ION, ...
Authors:Lobera, M, Madauss, K.P, Pohlhaus, D.T, Trump, R.P, Nolan, M.A.
Deposit date:2013-02-15
Release date:2013-03-27
Last modified:2013-05-01
Method:X-RAY DIFFRACTION (2.45 Å)
Cite:Selective Class Iia Histone Deacetylase Inhibition Via a Non-Chelating Zinc Binding Group
Nat.Chem.Biol., 9, 2013
3ZNR
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BU of 3znr by Molmil
HDAC7 bound with inhibitor TMP269
Descriptor: HISTONE DEACETYLASE 7, N-{[4-(4-phenyl-1,3-thiazol-2-yl)tetrahydro-2H-pyran-4-yl]methyl}-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide, POTASSIUM ION, ...
Authors:Lobera, m, madauss, k, pohlhaus, d, trump, r, nolan, m.
Deposit date:2013-02-15
Release date:2013-03-27
Last modified:2013-05-01
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Selective Class Iia Histone Deacetylase Inhibition Via a Non-Chelating Zinc Binding Group
Nat.Chem.Biol., 9, 2013
6BTN
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BU of 6btn by Molmil
BMP1 complexed with a reverse hydroxymate - compound 1
Descriptor: (3S)-6-cyclohexyl-3-{3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl}-N-hydroxyhexanamide, 1,2-ETHANEDIOL, Bone morphogenetic protein 1, ...
Authors:Gampe, R, Shewchuk, L.
Deposit date:2017-12-07
Release date:2018-08-08
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Reverse Hydroxamate Inhibitors of Bone Morphogenetic Protein 1.
ACS Med Chem Lett, 9, 2018
6BSM
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BU of 6bsm by Molmil
BMP1 complexed with a reverse hydroxamate - compound 4
Descriptor: Bone morphogenetic protein 1, N-({[(2R)-2-{[hydroxy(hydroxymethyl)amino]methyl}heptanoyl]amino}methyl)-7-methoxy-1-benzofuran-2-carboxamide, ZINC ION
Authors:Gampe, R, Shewchuk, L.
Deposit date:2017-12-04
Release date:2018-08-08
Method:X-RAY DIFFRACTION (2.33 Å)
Cite:Reverse Hydroxamate Inhibitors of Bone Morphogenetic Protein 1.
ACS Med Chem Lett, 9, 2018
6BTO
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BU of 6bto by Molmil
BMP1 complexed with (2~{S})-2-[[(1~{R},3~{S},4~{S})-2-[(2~{R})-2-[2-(oxidanylamino)-2-oxidanylidene-ethyl]heptanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]carbonylamino]-2-phenyl-ethanoic acid
Descriptor: (2~{S})-2-[[(1~{R},3~{S},4~{S})-2-[(2~{R})-2-[2-(oxidanylamino)-2-oxidanylidene-ethyl]heptanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]carbonylamino]-2-phenyl-ethanoic acid, 1,2-ETHANEDIOL, Bone morphogenetic protein 1, ...
Authors:Gampe, R, Shewchuk, L.
Deposit date:2017-12-07
Release date:2018-08-08
Last modified:2019-04-24
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Reverse Hydroxamate Inhibitors of Bone Morphogenetic Protein 1.
ACS Med Chem Lett, 9, 2018
6BTP
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BU of 6btp by Molmil
BMP1 complexed with a hydroxamate
Descriptor: (1R,3S,4S)-2-{(2R)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl}-N-(3-methoxypyrazin-2-yl)-2-azabicyclo[2.2.1]heptane-3-carboxamide, Bone morphogenetic protein 1, THIOCYANATE ION, ...
Authors:Gampe, R, Shewchuk, L.
Deposit date:2017-12-07
Release date:2018-08-08
Method:X-RAY DIFFRACTION (1.93 Å)
Cite:Reverse Hydroxamate Inhibitors of Bone Morphogenetic Protein 1.
ACS Med Chem Lett, 9, 2018

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