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4LTP
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BU of 4ltp by Molmil
Bacterial sodium channel in high calcium, I222 space group, crystal 2
Descriptor: CALCIUM ION, Ion transport protein
Authors:Shaya, D, Findeisen, F, Abderemane-Ali, F, Arrigoni, C, Wong, S, Reddy Nurva, S, Loussouarn, G, Minor, D.L.
Deposit date:2013-07-23
Release date:2013-10-23
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (3.8 Å)
Cite:Structure of a prokaryotic sodium channel pore reveals essential gating elements and an outer ion binding site common to eukaryotic channels.
J.Mol.Biol., 426, 2014
4LTO
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BU of 4lto by Molmil
Bacterial sodium channel in high calcium, I222 space group
Descriptor: CALCIUM ION, Ion transport protein, NICKEL (II) ION
Authors:Shaya, D, Findeisen, F, Abderemane-Ali, F, Arrigoni, C, Wong, S, Reddy Nurva, S, Loussouarn, G, Minor, D.L.
Deposit date:2013-07-23
Release date:2013-10-23
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (3.46 Å)
Cite:Structure of a prokaryotic sodium channel pore reveals essential gating elements and an outer ion binding site common to eukaryotic channels.
J.Mol.Biol., 426, 2014
4LTR
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BU of 4ltr by Molmil
Bacterial sodium channel, His245Gly mutant, I222 space group
Descriptor: Ion transport protein
Authors:Shaya, D, Findeisen, F, Abderemane-Ali, F, Arrigoni, C, Wong, S, Reddy Nurva, S, Loussouarn, G, Minor, D.L.
Deposit date:2013-07-23
Release date:2013-10-23
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (5.8 Å)
Cite:Structure of a prokaryotic sodium channel pore reveals essential gating elements and an outer ion binding site common to eukaryotic channels.
J.Mol.Biol., 426, 2014
4LTQ
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BU of 4ltq by Molmil
Bacterial sodium channel in low calcium, P42 space group
Descriptor: Ion transport protein
Authors:Shaya, D, Findeisen, F, Abderemane-Ali, F, Arrigoni, C, Wong, S, Reddy Nurva, S, Loussouarn, G, Minor, D.L.
Deposit date:2013-07-23
Release date:2013-10-23
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (5.5 Å)
Cite:Structure of a prokaryotic sodium channel pore reveals essential gating elements and an outer ion binding site common to eukaryotic channels.
J.Mol.Biol., 426, 2014
2LAS
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BU of 2las by Molmil
Molecular Determinants of Paralogue-Specific SUMO-SIM Recognition
Descriptor: M-IR2_peptide, Small ubiquitin-related modifier 1
Authors:Namanja, A, Li, Y, Su, Y, Wong, S, Lu, J, Colson, L, Wu, C, Li, S, Chen, Y.
Deposit date:2011-03-20
Release date:2011-12-14
Last modified:2023-06-14
Method:SOLUTION NMR
Cite:Insights into High Affinity Small Ubiquitin-like Modifier (SUMO) Recognition by SUMO-interacting Motifs (SIMs) Revealed by a Combination of NMR and Peptide Array Analysis.
J.Biol.Chem., 287, 2012
3UW4
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BU of 3uw4 by Molmil
Crystal structure of cIAP1 BIR3 bound to GDC0152
Descriptor: Baculoviral IAP repeat-containing protein 2, Baculoviral IAP repeat-containing protein 4, GDC0152, ...
Authors:Maurer, B, Hymowitz, S.
Deposit date:2011-11-30
Release date:2012-02-22
Last modified:2023-12-06
Method:X-RAY DIFFRACTION (1.79 Å)
Cite:Discovery of a Potent Small-Molecule Antagonist of Inhibitor of Apoptosis (IAP) Proteins and Clinical Candidate for the Treatment of Cancer (GDC-0152).
J.Med.Chem., 55, 2012
3B6Z
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BU of 3b6z by Molmil
Lovastatin polyketide enoyl reductase (LovC) complexed with 2'-phosphoadenosyl isomer of crotonoyl-CoA
Descriptor: Enoyl reductase, GLYCEROL, S-{(9R,13R,15S)-17-[(2R,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxy-4-(phosphonooxy)tetrahydrofuran-2-yl]-9,13,15-trihydroxy-10,10-dimethyl-13,15-dioxido-4,8-dioxo-12,14,16-trioxa-3,7-diaza-13,15-diphosphaheptadec-1-yl}(2E)-but-2-enethioate
Authors:Ames, B.D, Smith, P.T, Ma, S.M, Wong, E.W, Xie, X, Vederas, J.C, Tang, Y, Tsai, S.-C.
Deposit date:2007-10-29
Release date:2008-09-16
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.88 Å)
Cite:Crystal structure and biochemical studies of the trans-acting polyketide enoyl reductase LovC from lovastatin biosynthesis.
Proc.Natl.Acad.Sci.USA, 109, 2012
3B70
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BU of 3b70 by Molmil
Crystal structure of Aspergillus terreus trans-acting lovastatin polyketide enoyl reductase (LovC) with bound NADP
Descriptor: Enoyl reductase, GLYCEROL, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
Authors:Ames, B.D, Smith, P.T, Ma, S.M, Wong, E.W, Xie, X, Vederas, J.C, Tang, Y, Tsai, S.-C.
Deposit date:2007-10-29
Release date:2008-09-16
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.89 Å)
Cite:Crystal structure and biochemical studies of the trans-acting polyketide enoyl reductase LovC from lovastatin biosynthesis.
Proc.Natl.Acad.Sci.USA, 109, 2012
3UW5
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BU of 3uw5 by Molmil
Crystal structure of the BIR domain of MLIAP bound to GDC0152
Descriptor: Baculoviral IAP repeat-containing protein 7, Baculoviral IAP repeat-containing protein 4, GDC-0152, ...
Authors:Maurer, B, Hymowitz, S.G.
Deposit date:2011-11-30
Release date:2012-02-22
Last modified:2017-08-02
Method:X-RAY DIFFRACTION (1.71 Å)
Cite:Discovery of a Potent Small-Molecule Antagonist of Inhibitor of Apoptosis (IAP) Proteins and Clinical Candidate for the Treatment of Cancer (GDC-0152).
J.Med.Chem., 55, 2012
6VN4
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BU of 6vn4 by Molmil
USP7 IN COMPLEX WITH LIGAND COMPOUND 1
Descriptor: 3-({4-hydroxy-1-[(2R)-2-methyl-3-phenylpropanoyl]piperidin-4-yl}methyl)quinazolin-4(3H)-one, Ubiquitin carboxyl-terminal hydrolase 7
Authors:Leger, P.R, Wustrow, D.J, Hu, D.X, Krapp, S, Maskos, K, Blaesse, M.
Deposit date:2020-01-29
Release date:2020-04-29
Last modified:2020-06-10
Method:X-RAY DIFFRACTION (2.69 Å)
Cite:Discovery of Potent, Selective, and Orally Bioavailable Inhibitors of USP7 with In Vivo Antitumor Activity.
J.Med.Chem., 63, 2020
7SZR
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BU of 7szr by Molmil
NIK bound to inhibitor G02792917
Descriptor: 1-(3-{[(1R,4R,5S)-4-hydroxy-2-methyl-3-oxo-2-azabicyclo[3.1.0]hexan-4-yl]ethynyl}phenyl)-1H-pyrazolo[3,4-b]pyridine-3-carboxamide, Mitogen-activated protein kinase kinase kinase 14, SULFATE ION
Authors:Liau, N.P.D, Hymowitz, S.G.
Deposit date:2021-11-29
Release date:2023-06-07
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Filling a nick in NIK: Extending the half-life of a NIK inhibitor through structure-based drug design.
Bioorg.Med.Chem.Lett., 89, 2023
6VN2
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BU of 6vn2 by Molmil
USP7 IN COMPLEX WITH LIGAND COMPOUND 18
Descriptor: 1-({7-[(2R)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl}methyl)-1H-pyrrole-2,5-dione, ACETATE ION, Ubiquitin carboxyl-terminal hydrolase 7
Authors:Leger, P.R, Wustrow, D.J, Hu, D.X, Krapp, S, Maskos, K, Blaesse, M.
Deposit date:2020-01-29
Release date:2020-04-29
Last modified:2020-06-17
Method:X-RAY DIFFRACTION (2.93 Å)
Cite:Discovery of Potent, Selective, and Orally Bioavailable Inhibitors of USP7 with In Vivo Antitumor Activity.
J.Med.Chem., 63, 2020
6VN3
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BU of 6vn3 by Molmil
USP7 IN COMPLEX WITH LIGAND COMPOUND 23
Descriptor: 1-{[7-(5-chloro-2-{[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy}-3-methylphenyl)thieno[3,2-b]pyridin-2-yl]methyl}-1H-pyrrole-2,5-dione, Ubiquitin carboxyl-terminal hydrolase 7
Authors:Leger, P.R, Wustrow, D.J, Hu, D.X, Krapp, S, Maskos, K, Blaesse, M.
Deposit date:2020-01-29
Release date:2020-04-29
Last modified:2020-06-17
Method:X-RAY DIFFRACTION (2.73 Å)
Cite:Discovery of Potent, Selective, and Orally Bioavailable Inhibitors of USP7 with In Vivo Antitumor Activity.
J.Med.Chem., 63, 2020
6VN6
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BU of 6vn6 by Molmil
USP7 IN COMPLEX WITH LIGAND COMPOUND 14
Descriptor: Ubiquitin carboxyl-terminal hydrolase 7, ZINC ION, [(2R)-5-chloro-7-{2-[(2S)-1-chloro-2,3-dihydroxypropan-2-yl]thieno[3,2-b]pyridin-7-yl}-2,3-dihydro-1-benzofuran-2-yl](piperazin-1-yl)methanone
Authors:Leger, P.R, Wustrow, D.J, Hu, D.X, Krapp, S, Maskos, K, Blaesse, M.
Deposit date:2020-01-29
Release date:2020-04-29
Last modified:2020-06-10
Method:X-RAY DIFFRACTION (2.99 Å)
Cite:Discovery of Potent, Selective, and Orally Bioavailable Inhibitors of USP7 with In Vivo Antitumor Activity.
J.Med.Chem., 63, 2020
6VN5
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BU of 6vn5 by Molmil
USP7 IN COMPLEX WITH LIGAND COMPOUND 7
Descriptor: Ubiquitin carboxyl-terminal hydrolase 7, [(2R)-7-(2-aminopyridin-4-yl)-5-chloro-2,3-dihydro-1-benzofuran-2-yl](piperazin-1-yl)methanone
Authors:Leger, P.R, Wustrow, D.J, Hu, D.X, Krapp, S, Maskos, K, Blaesse, M.
Deposit date:2020-01-29
Release date:2020-04-29
Last modified:2020-06-10
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Discovery of Potent, Selective, and Orally Bioavailable Inhibitors of USP7 with In Vivo Antitumor Activity.
J.Med.Chem., 63, 2020
2FMJ
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BU of 2fmj by Molmil
220-loop mutant of streptomyces griseus trypsin
Descriptor: CALCIUM ION, SULFATE ION, Trypsin
Authors:Page, M.J, Di Cera, E.
Deposit date:2006-01-09
Release date:2006-05-23
Last modified:2021-10-20
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Conversion of trypsin into a Na(+)-activated enzyme.
Biochemistry, 45, 2006
4DXD
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BU of 4dxd by Molmil
Staphylococcal Aureus FtsZ in complex with 723
Descriptor: 3-[(6-chloro[1,3]thiazolo[5,4-b]pyridin-2-yl)methoxy]-2,6-difluorobenzamide, Cell division protein FtsZ, GUANOSINE-5'-DIPHOSPHATE
Authors:Lu, J, Soisson, S.M.
Deposit date:2012-02-27
Release date:2012-05-23
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.01 Å)
Cite:Restoring methicillin-resistant Staphylococcus aureus susceptibility to beta-lactam antibiotics.
Sci Transl Med, 4, 2012
3L16
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BU of 3l16 by Molmil
Discovery of (thienopyrimidin-2-yl)aminopyrimidines as Potent, Selective, and Orally Available Pan-PI3-Kinase and Dual Pan-PI3-Kinase/mTOR Inhibitors for the Treatment of Cancer
Descriptor: 5-(6-{[4-(methylsulfonyl)piperazin-1-yl]methyl}-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)pyridin-2-amine, Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
Authors:Murray, J.M, Wiesmann, C.
Deposit date:2009-12-10
Release date:2010-02-16
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Discovery of (Thienopyrimidin-2-yl)aminopyrimidines as Potent, Selective, and Orally Available Pan-PI3-Kinase and Dual Pan-PI3-Kinase/mTOR Inhibitors for the Treatment of Cancer.
J.Med.Chem., 53, 2010
3L17
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BU of 3l17 by Molmil
Discovery of (thienopyrimidin-2-yl)aminopyrimidines as Potent, Selective, and Orally Available Pan-PI3-Kinase and Dual Pan-PI3-Kinase/mTOR Inhibitors for the Treatment of Cancer
Descriptor: 4-methyl-5-(6-{[4-(methylsulfonyl)piperazin-1-yl]methyl}-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)pyrimidin-2-amine, Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
Authors:Murray, J.M, Wiesmann, C.
Deposit date:2009-12-10
Release date:2010-02-16
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (3 Å)
Cite:Discovery of (Thienopyrimidin-2-yl)aminopyrimidines as Potent, Selective, and Orally Available Pan-PI3-Kinase and Dual Pan-PI3-Kinase/mTOR Inhibitors for the Treatment of Cancer.
J.Med.Chem., 53, 2010
3L13
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BU of 3l13 by Molmil
Crystal Structures of Pan-PI3-Kinase and Dual Pan-PI3-Kinase/mTOR Inhibitors
Descriptor: Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, [3-(6-{[4-(methylsulfonyl)piperazin-1-yl]methyl}-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenyl]methanol
Authors:Murray, J.M, Wiesmann, C.
Deposit date:2009-12-10
Release date:2010-02-16
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (3 Å)
Cite:Discovery of (Thienopyrimidin-2-yl)aminopyrimidines as Potent, Selective, and Orally Available Pan-PI3-Kinase and Dual Pan-PI3-Kinase/mTOR Inhibitors for the Treatment of Cancer.
J.Med.Chem., 53, 2010
5EDS
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BU of 5eds by Molmil
Crystal structure of human PI3K-gamma in complex with benzimidazole inhibitor 5
Descriptor: 4-azanyl-6-[[(1~{S})-1-[6-fluoranyl-1-(3-methylsulfonylphenyl)benzimidazol-2-yl]ethyl]amino]pyrimidine-5-carbonitrile, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION
Authors:Whittington, D.A, Tang, J, Yakowec, P.
Deposit date:2015-10-21
Release date:2015-12-30
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Discovery, Optimization, and in Vivo Evaluation of Benzimidazole Derivatives AM-8508 and AM-9635 as Potent and Selective PI3K delta Inhibitors.
J.Med.Chem., 59, 2016
5UJO
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BU of 5ujo by Molmil
X-Ray Crystal Structure of Ruthenocenyl-7-Aminodesacetoxycephalosporanic Acid Covalent Acyl-Enyzme Complex with CTX-M-14 E166A Beta-Lactamase
Descriptor: Beta-lactamase, POTASSIUM ION, ruthenocenyl-7-aminodesacetoxycephalosporanic acid, ...
Authors:Lewandowski, E.M, Chen, Y.
Deposit date:2017-01-18
Release date:2017-02-08
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.35 Å)
Cite:Antibacterial Properties of Metallocenyl-7-ADCA Derivatives and Structure in Complex with CTX-Mbeta-Lactamase.
Organometallics, 36, 2017
7QOT
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BU of 7qot by Molmil
Factor XI and Plasma Kallikrein apple domain structures reveals different kininogen bound complexes
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Coagulation factor XIa heavy chain, Kininogen-1 light chain, ...
Authors:Li, C, Awital, B, Wong, S, Dreveny, I, Meijers, J, Emsley, J.
Deposit date:2021-12-28
Release date:2023-01-18
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (3.24 Å)
Cite:Plasma kallikrein structure reveals apple domain disc rotated conformation compared to factor XI.
J Thromb Haemost, 17, 2019
7QOX
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BU of 7qox by Molmil
Factor XI and Plasma Kallikrein apple domain structures reveals different kininogen bound complexes
Descriptor: 1-(2-METHOXY-ETHOXY)-2-{2-[2-(2-METHOXY-ETHOXY]-ETHOXY}-ETHANE, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL, ...
Authors:Li, C, Awital, B, Wong, S, Dreveny, I, Meijers, J, Emsley, J.
Deposit date:2021-12-29
Release date:2023-01-18
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.32 Å)
Cite:Plasma kallikrein structure reveals apple domain disc rotated conformation compared to factor XI.
J Thromb Haemost, 17, 2019

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