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6F5H
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BU of 6f5h by Molmil
Crystal structure of USP7 in complex with a 4-hydroxypiperidine based inhibitor
Descriptor: 3-[[4-oxidanyl-1-[(3~{R})-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-one, GLYCEROL, SULFATE ION, ...
Authors:Harrison, T, Gavory, G, O'Dowd, C, Helm, M, Flasz, J, Dossang, A, Hughes, C, Cassidy, E, McClelland, K, Odrzywol, E, Page, N, Barker, O, Miel, H, Feutron-Burton, S, Rountree, J.S.S.
Deposit date:2017-12-01
Release date:2018-04-11
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (2.16 Å)
Cite:Identification and Structure-Guided Development of Pyrimidinone Based USP7 Inhibitors.
ACS Med Chem Lett, 9, 2018
8Q61
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BU of 8q61 by Molmil
Co-crystal structure of human AKT2 with compound 3
Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 6-[4-(1-azanyl-3-methyl-3-oxidanyl-cyclobutyl)phenyl]-7-phenyl-1-propyl-pyrido[2,3-b][1,4]oxazin-2-one, GLYCEROL, ...
Authors:Harrison, T, Barker, O.
Deposit date:2023-08-10
Release date:2023-08-16
Method:X-RAY DIFFRACTION (2.32 Å)
Cite:Identification and development of a subtype-selective allosteric AKT inhibitor suitable for clinical development.
Sci Rep, 12, 2022
5N9R
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BU of 5n9r by Molmil
Crystal structure of USP7 in complex with a potent, selective and reversible small-molecule inhibitor
Descriptor: 7-bromanyl-3-[[4-oxidanyl-1-[(3~{R})-3-phenylbutanoyl]piperidin-4-yl]methyl]thieno[3,2-d]pyrimidin-4-one, DIMETHYL SULFOXIDE, GLYCEROL, ...
Authors:Harrison, T, Gavory, G, O'Dowd, C, Helm, M, Flasz, I, Arkoudis, E, Dossang, A, Hughes, C, Cassidy, E, McClelland, K, Odrzywol, E, Page, N, Barker, O, Miel, H.
Deposit date:2017-02-27
Release date:2017-12-06
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.23 Å)
Cite:Discovery and characterization of highly potent and selective allosteric USP7 inhibitors.
Nat. Chem. Biol., 14, 2018
5N9T
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BU of 5n9t by Molmil
Crystal structure of USP7 in complex with a potent, selective and reversible small-molecule inhibitor
Descriptor: 3-[4-(aminomethyl)phenyl]-2-methyl-6-[[4-oxidanyl-1-[(3~{R})-4,4,4-tris(fluoranyl)-3-phenyl-butanoyl]piperidin-4-yl]methyl]pyrazolo[4,3-d]pyrimidin-7-one, GLYCEROL, SULFATE ION, ...
Authors:Harrison, T, Gavory, G, O'Dowd, C, Helm, M, Flasz, J, Arkoudis, E, Dossang, A, Hughes, C, Cassidy, E, McClelland, K, Odrzywol, E, Page, N, Barker, O, Miel, H.
Deposit date:2017-02-27
Release date:2017-12-06
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.73 Å)
Cite:Discovery and characterization of highly potent and selective allosteric USP7 inhibitors.
Nat. Chem. Biol., 14, 2018
3UFL
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BU of 3ufl by Molmil
Discovery of Pyrrolidine-based b-Secretase Inhibitors: Lead Advancement through Conformational Design for Maintenance of Ligand Binding Efficiency
Descriptor: (1R,4'S)-3,4-dihydro-2H-spiro[naphthalene-1,3'-pyrrolidin]-4'-yl[(2S,4R)-2,4-diphenylpiperidin-1-yl]methanone, Beta-secretase 1, GLYCEROL, ...
Authors:Allison, T, Munshi, S, Soisson, S.M.
Deposit date:2011-11-01
Release date:2012-01-18
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Discovery of pyrrolidine-based beta-secretase inhibitors: Lead advancement through conformational design for maintenance of ligand binding efficiency.
Bioorg.Med.Chem.Lett., 22, 2012
4ZY3
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BU of 4zy3 by Molmil
Crystal Structure of Keap1 in Complex with a small chemical compound, K67
Descriptor: FORMIC ACID, Kelch-like ECH-associated protein 1, N,N'-[2-(2-oxopropyl)naphthalene-1,4-diyl]bis(4-ethoxybenzenesulfonamide)
Authors:Fukutomi, T, Iso, T, Suzuki, T, Takagi, K, Mizushima, T, Komatsu, M, Yamamoto, M.
Deposit date:2015-05-21
Release date:2016-05-25
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:p62/Sqstm1 promotes malignancy of HCV-positive hepatocellular carcinoma through Nrf2-dependent metabolic reprogramming
Nat Commun, 7, 2016
4R07
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BU of 4r07 by Molmil
Crystal structure of human TLR8 in complex with ORN06
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 3'-O-[(R)-{[(2R,3aR,4R,6R,6aR)-6-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-2-hydroxy-2-oxidotetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]methoxy}(hydroxy)phosphoryl]uridine 5'-(dihydrogen phosphate), ...
Authors:Tanji, H, Ohto, U, Shibata, T, Taoka, M, Yamauchi, Y, Isobe, T, Miyake, K, Shimizu, T.
Deposit date:2014-07-30
Release date:2015-01-14
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (2 Å)
Cite:Toll-like receptor 8 senses degradation products of single-stranded RNA
Nat.Struct.Mol.Biol., 22, 2015
5G2N
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BU of 5g2n by Molmil
X-ray structure of PI3Kinase Gamma in complex with Copanlisib
Descriptor: 2-azanyl-~{N}-[7-methoxy-8-(3-morpholin-4-ylpropoxy)-2,3-dihydroimidazo[1,2-c]quinazolin-5-yl]pyrimidine-5-carboxamide, PHOSPHATIDYLINOSITOL-4,5-BISPHOSPHATE 3-KINASE CATALYTIC SUBUNIT GAMMA ISOFORM, SULFATE ION
Authors:Schaefer, M, Scott, W.J, Hentemann, M.F, Rowley, R.B, Bull, C.O, Jenkins, S, Bullion, A.M, Johnson, J, Redman, A, Robbins, A.H, Esler, W, Fracasso, R.P, Garrison, T, Hamilton, M, Michels, M, Wood, J.E, Wilkie, D.P, Xiao, H, Levy, J, Liu, N, Stasik, E, Brands, M, Lefranc, J.
Deposit date:2016-04-11
Release date:2016-04-20
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (2.68 Å)
Cite:Discovery and Sar of Novel 2,3-Dihydroimidazo(1,2-C)Quinazoline Pi3K Inhibitors: Identification of Copanlisib (Bay 80-6946)
Chemmedchem, 11, 2016
3NAY
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BU of 3nay by Molmil
PDK1 in complex with inhibitor MP6
Descriptor: 3-phosphoinositide-dependent protein kinase 1, 4-(2-cyclopropylethylidene)-9-(1H-pyrazol-4-yl)-6-{[(1R)-1,2,2-trimethylpropyl]amino}benzo[c][1,6]naphthyridin-1(4H)-one
Authors:Yan, Y, Munshi, S.K, Allison, T.
Deposit date:2010-06-02
Release date:2010-11-24
Last modified:2018-01-24
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Selective inhibition of PDK1 using an allosteric kinase inhibitor and RNAi impairs cancer cell migration and anchorage-independent growth of primary tumor lines
J.Biol.Chem., 2010
3NAX
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BU of 3nax by Molmil
PDK1 in complex with inhibitor MP7
Descriptor: 1-(3,4-difluorobenzyl)-2-oxo-N-{(1R)-2-[(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)oxy]-1-phenylethyl}-1,2-dihydropyridine-3-carboxamide, 3-phosphoinositide-dependent protein kinase 1
Authors:Yan, Y, Munshi, S.K, Allison, T.
Deposit date:2010-06-02
Release date:2010-11-24
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Genetic and pharmacological inhibition of PDK1 in cancer cells: characterization of a selective allosteric kinase inhibitor.
J.Biol.Chem., 286, 2011
6AZ3
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BU of 6az3 by Molmil
Cryo-EM structure of of the large subunit of Leishmania ribosome bound to paromomycin
Descriptor: 60S ribosomal protein L10, putative, 60S ribosomal protein L11 (L5, ...
Authors:Shalev-Benami, M, Zhang, Y, Rozenberg, H, Nobe, Y, Taoka, M, Matzov, D, Zimmerman, E, Bashan, A, Isobe, T, Jaffe, C.L, Yonath, A, Skiniotis, G.
Deposit date:2017-09-09
Release date:2017-12-06
Last modified:2022-04-13
Method:ELECTRON MICROSCOPY (2.5 Å)
Cite:Atomic resolution snapshot of Leishmania ribosome inhibition by the aminoglycoside paromomycin.
Nat Commun, 8, 2017
3QKL
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BU of 3qkl by Molmil
Spirochromane Akt Inhibitors
Descriptor: GSK-3 beta peptide, N-{(2S)-3-[(3S)-8',9'-dihydro-1H,3'H-spiro[piperidine-3,7'-pyrano[3,2-e]indazol]-1-yl]-2-hydroxypropyl}-N-(2-ethoxyethyl)-2,6-dimethylbenzenesulfonamide, RAC-alpha serine/threonine-protein kinase
Authors:Kallan, N.C, Spencer, K.L, Blake, J.F, Xu, R, Heizer, J, Bencsik, J.R, Mitchell, I.S, Gloor, S.L, Martinson, M, Risom, T, Gross, S.D, Morales, T, Vigers, G.P.A, Brandhuber, B.J, Skelton, N.J.
Deposit date:2011-02-01
Release date:2011-03-30
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Discovery and SAR of spirochromane Akt inhibitors.
Bioorg.Med.Chem.Lett., 21, 2011
3QKK
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BU of 3qkk by Molmil
Spirochromane Akt Inhibitors
Descriptor: GSK-3 beta peptide, N-(2-ethoxyethyl)-N-{(2S)-2-hydroxy-3-[(2R)-6-hydroxy-4-oxo-3,4-dihydro-1'H-spiro[chromene-2,3'-piperidin]-1'-yl]propyl}-2,6-dimethylbenzenesulfonamide, RAC-alpha serine/threonine-protein kinase
Authors:Kallan, N.C, Spencer, K.L, Blake, J.F, Xu, R, Heizer, J, Bencsik, J.R, Mitchell, I.S, Gloor, S.L, Martinson, M, Risom, T, Gross, S.D, Morales, T, Vigers, G.P.A, Brandhuber, B.J, Skelton, N.J.
Deposit date:2011-02-01
Release date:2011-03-30
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Discovery and SAR of spirochromane Akt inhibitors.
Bioorg.Med.Chem.Lett., 21, 2011
3QKM
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BU of 3qkm by Molmil
Spirocyclic sulfonamides as AKT inhibitors
Descriptor: N-(2-ethoxyethyl)-N-{(2S)-2-hydroxy-3-[(5R)-2-(quinazolin-4-yl)-2,7-diazaspiro[4.5]dec-7-yl]propyl}-2,6-dimethylbenzenesulfonamide, RAC-alpha serine/threonine-protein kinase
Authors:Xu, R, Banka, A, Blake, J.F, Mitchell, I.S, Wallace, E.M, Gloor, S.L, Martinson, M, Risom, T, Gross, S.D, Morales, T, Vigers, G.P.A, Brandhuber, B.J, Skelton, N.J.
Deposit date:2011-02-01
Release date:2011-04-06
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Discovery of spirocyclic sulfonamides as potent Akt inhibitors with exquisite selectivity against PKA.
Bioorg.Med.Chem.Lett., 21, 2011
3B0W
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BU of 3b0w by Molmil
Crystal structure of the orphan nuclear receptor ROR(gamma)t ligand-binding domain in complex with digoxin
Descriptor: DIGOXIN, Nuclear receptor ROR-gamma
Authors:Fujita-Sato, S, Ito, S, Isobe, T, Ohyama, T, Wakabayashi, K, Morishita, K, Ando, O, Isono, F.
Deposit date:2011-06-17
Release date:2011-07-06
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Structural Basis of Digoxin That Antagonizes ROR{gamma}t Receptor Activity and Suppresses Th17 Cell Differentiation and Interleukin (IL)-17 Production
J.Biol.Chem., 286, 2011
3NUT
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BU of 3nut by Molmil
Crystal structure of the methyltransferase CobJ
Descriptor: GLYCEROL, Precorrin-3 methylase, S-ADENOSYL-L-HOMOCYSTEINE
Authors:Pickersgill, R.W, Hutchison, T, To, T.T.
Deposit date:2010-07-07
Release date:2011-07-20
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.22 Å)
Cite:Crystal structure of the methyltransferase CobJ
TO BE PUBLISHED
2BM2
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BU of 2bm2 by Molmil
human beta-II tryptase in complex with 4-(3-Aminomethyl-phenyl)- piperidin-1-yl-(5-phenethyl- pyridin-3-yl)-methanone
Descriptor: 1-[3-(1-{[5-(2-PHENYLETHYL)PYRIDIN-3-YL]CARBONYL}PIPERIDIN-4-YL)PHENYL]METHANAMINE, HUMAN BETA2 TRYPTASE
Authors:Maignan, S, Guilloteau, J.-P, Dupuy, A, Levell, J, Astles, P, Eastwood, P, Cairns, J, Houille, O, Aldous, S, Merriman, G, Whiteley, B, Pribish, J, Czekaj, M, Liang, G, Davidson, J, Harrison, T, Morley, A, Watson, S, Fenton, G, Mccarthy, C, Romano, J, Mathew, R, Engers, D, Gardyan, M, Sides, K, Kwong, J, Tsay, J, Rebello, S, Shen, L, Wang, J, Luo, Y, Giardino, O, Lim, H.-K, Smith, K, Pauls, H.
Deposit date:2005-03-09
Release date:2005-03-22
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Structure Based Design of 4-(3-Aminomethylphenyl) Piperidinyl-1-Amides: Novel, Potent, Selective, and Orally Bioavailable Inhibitors of Bii Tryptase
Bioorg.Med.Chem., 13, 2005
1F53
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BU of 1f53 by Molmil
NMR STRUCTURE OF KILLER TOXIN-LIKE PROTEIN SKLP
Descriptor: YEAST KILLER TOXIN-LIKE PROTEIN
Authors:Ohki, S, Kariya, E, Hiraga, K, Wakamiya, A, Isobe, T, Oda, K, Kainosho, M.
Deposit date:2000-06-12
Release date:2000-12-27
Last modified:2022-02-16
Method:SOLUTION NMR
Cite:NMR structure of Streptomyces killer toxin-like protein, SKLP: further evidence for the wide distribution of single-domain betagamma-crystallin superfamily proteins.
J.Mol.Biol., 305, 2001
1GWB
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BU of 1gwb by Molmil
STRUCTURE OF GLYCOPROTEIN 1B
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETIC ACID, PLATELET GLYCOPROTEIN IB ALPHA CHAIN, ...
Authors:Emsley, J, Uff, S, Clemetson, K.J.M, Clemetson, J.M, Harrison, T.
Deposit date:2002-03-14
Release date:2003-02-06
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Crystal Structure of the Platelet Glycoprotein Ib-Alpha N-Terminal Domain Reveals an Unmasking Mechanism of Receptor Activation
J.Biol.Chem., 277, 2002
4XUC
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BU of 4xuc by Molmil
Synthesis and evaluation of heterocyclic catechol mimics as inhibitors of catechol-O-methyltransferase (COMT): Structure with Cmpd18 (1-(biphenyl-3-yl)-3-hydroxypyridin-4(1H)-one)
Descriptor: 1-(biphenyl-3-yl)-3-hydroxypyridin-4(1H)-one, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Catechol O-methyltransferase, ...
Authors:Allison, T, Wolkenberg, S, Sanders, J.M, Soisson, S.M.
Deposit date:2015-01-25
Release date:2015-04-15
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Synthesis and Evaluation of Heterocyclic Catechol Mimics as Inhibitors of Catechol-O-methyltransferase (COMT).
Acs Med.Chem.Lett., 6, 2015
4XUD
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BU of 4xud by Molmil
Synthesis and evaluation of heterocyclic catechol mimics as inhibitors of catechol-O-methyltransferase (COMT): Structure with Cmpd32 ([1-(biphenyl-3-yl)-5-hydroxy-4-oxo-1,4-dihydropyridin-3-yl]boronic acid)
Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Catechol O-methyltransferase, MAGNESIUM ION, ...
Authors:Allison, T, Wolkenberg, S, Sanders, J.M, Soisson, S.M.
Deposit date:2015-01-25
Release date:2015-04-15
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Synthesis and Evaluation of Heterocyclic Catechol Mimics as Inhibitors of Catechol-O-methyltransferase (COMT).
Acs Med.Chem.Lett., 6, 2015
4XUE
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BU of 4xue by Molmil
Synthesis and evaluation of heterocyclic catechol mimics as inhibitors of catechol-O-methyltransferase (COMT): Structure with Cmpd27b
Descriptor: 2-(biphenyl-3-yl)-5-hydroxy-3-methylpyrimidin-4(3H)-one, Catechol O-methyltransferase, MAGNESIUM ION, ...
Authors:Allison, T, Wolkenberg, S, Sanders, J.M, Soisson, S.M.
Deposit date:2015-01-25
Release date:2015-04-15
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Synthesis and Evaluation of Heterocyclic Catechol Mimics as Inhibitors of Catechol-O-methyltransferase (COMT).
Acs Med.Chem.Lett., 6, 2015
6IF5
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BU of 6if5 by Molmil
Crystal structure of monkey TLR7 in complex with 2',3'-cGMP (Guanosine 2',3'-cyclic phosphate)
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, GUANOSINE-5'-PHOSPHATE-2',3'-CYCLIC PHOSPHATE, ...
Authors:Zhang, Z, Ohto, U, Shimizu, T.
Deposit date:2018-09-18
Release date:2019-01-30
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structural Analyses of Toll-like Receptor 7 Reveal Detailed RNA Sequence Specificity and Recognition Mechanism of Agonistic Ligands.
Cell Rep, 25, 2018
8GZC
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BU of 8gzc by Molmil
Crystal structure of EP300 HAT domain in complex with compound 10
Descriptor: (2~{R},4~{R})-4-fluoranyl-1-[1-(4-methoxyphenyl)cyclohexyl]carbonyl-~{N}-(1~{H}-pyrazolo[4,3-b]pyridin-5-yl)pyrrolidine-2-carboxamide, Histone acetyltransferase p300, ZINC ION
Authors:Takahashi, M, Hanzawa, H.
Deposit date:2022-09-26
Release date:2023-01-11
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2 Å)
Cite:Discovery of DS-9300: A Highly Potent, Selective, and Once-Daily Oral EP300/CBP Histone Acetyltransferase Inhibitor.
J.Med.Chem., 66, 2023
8OVJ
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BU of 8ovj by Molmil
CRYO-EM STRUCTURE OF LEISHMANIA MAJOR 80S RIBOSOME : PARENTAL STRAIN
Descriptor: 40S ribosomal protein S12, 40S ribosomal protein S14, 40S ribosomal protein S19-like protein, ...
Authors:Rajan, K.S, Yonath, A.
Deposit date:2023-04-26
Release date:2024-05-08
Last modified:2024-05-22
Method:ELECTRON MICROSCOPY (2.4 Å)
Cite:Structural and mechanistic insights into the function of Leishmania ribosome lacking a single pseudouridine modification.
Cell Rep, 43, 2024

 

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