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1FA0
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BU of 1fa0 by Molmil
STRUCTURE OF YEAST POLY(A) POLYMERASE BOUND TO MANGANATE AND 3'-DATP
Descriptor: 3'-DEOXYADENOSINE, 3'-DEOXYADENOSINE-5'-TRIPHOSPHATE, MANGANESE (II) ION, ...
Authors:Bard, J, Zhelkovsky, A.M, Helmling, S, Moore, C.L, Bohm, A.
Deposit date:2000-07-11
Release date:2000-08-30
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Structure of yeast poly(A) polymerase alone and in complex with 3'-dATP.
Science, 289, 2000
6XSW
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BU of 6xsw by Molmil
Structure of the Notch3 NRR in complex with an antibody Fab Fragment
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Anti-N3 Fab Heavy Chain, ...
Authors:Bard, J.
Deposit date:2020-07-16
Release date:2021-07-21
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.98 Å)
Cite:NOTCH3-targeted antibody drug conjugates regress tumors by inducing apoptosis in receptor cells and through transendocytosis into ligand cells.
Cell Rep Med, 2, 2021
3IBE
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BU of 3ibe by Molmil
Crystal Structure of a Pyrazolopyrimidine Inhibitor Bound to PI3 Kinase Gamma
Descriptor: 1-(4-{4-morpholin-4-yl-1-[1-(pyridin-3-ylcarbonyl)piperidin-4-yl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl}phenyl)-3-pyridin-4-ylurea, Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION
Authors:Bard, J, Svenson, K.
Deposit date:2009-07-15
Release date:2009-09-01
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.798 Å)
Cite:ATP-Competitive Inhibitors of the Mammalian Target of Rapamycin: Design and Synthesis of Highly Potent and Selective Pyrazolopyrimidines.
J.Med.Chem., 52, 2009
3H6K
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BU of 3h6k by Molmil
Crystal Structure of Human 11-beta-hydroxysteroid-dehydrogenase Bound to an Ortho-chlro-sulfonyl-piperazine Inhibitor
Descriptor: 3-chloro-4-({(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl}sulfonyl)benzamide, Corticosteroid 11-beta-dehydrogenase isozyme 1, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
Authors:Bard, J, Svenson, K.
Deposit date:2009-04-23
Release date:2009-12-01
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.187 Å)
Cite:Efficacious 11beta-hydroxysteroid dehydrogenase type I inhibitors in the diet-induced obesity mouse model.
J.Med.Chem., 52, 2009
3HFG
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BU of 3hfg by Molmil
Crystal Structure of Human 11-beta-hydroxysteroid-dehydrogenase Bound to an Sulfonyl-piperazine Inhibitor
Descriptor: (2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-{[3-(1H-1,2,4-triazol-1-yl)phenyl]sulfonyl}piperazine, Corticosteroid 11-beta-dehydrogenase isozyme 1, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
Authors:Bard, J, Svenson, K.
Deposit date:2009-05-11
Release date:2009-09-29
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Efficacious 11beta-hydroxysteroid dehydrogenase type I inhibitors in the diet-induced obesity mouse model.
J.Med.Chem., 52, 2009
3LJ3
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BU of 3lj3 by Molmil
PI3-kinase-gamma with a pyrrolopyridine-benzofuran inhibitor
Descriptor: (2Z)-4,6-dihydroxy-2-{[1-methyl-4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methylidene}-1-benzofuran-3(2H)-one, Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION
Authors:Bard, J, Svenson, K.
Deposit date:2010-01-25
Release date:2010-04-14
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.43 Å)
Cite:Discovery and optimization of 2-(4-substituted-pyrrolo[2,3-b]pyridin-3-yl)methylene-4-hydroxybenzofuran-3(2H)-ones as potent and selective ATP-competitive inhibitors of the mammalian target of rapamycin (mTOR).
Bioorg.Med.Chem.Lett., 20, 2010
2GC8
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BU of 2gc8 by Molmil
Structure of a Proline Sulfonamide Inhibitor Bound to HCV NS5b Polymerase
Descriptor: 1-[(2-AMINO-4-CHLORO-5-METHYLPHENYL)SULFONYL]-L-PROLINE, RNA-directed RNA polymerase
Authors:Gopalsamy, A, Chopra, R, Lim, K, Ciszewski, G, Shi, M, Curran, K.J, Sukits, S.F, Svenson, K, Bard, J, Ellingboe, J.W, Agarwal, A, Krishnamurthy, G, Howe, A.Y, Orlowski, M, Feld, B, O'connell, J, Mansour, T.S.
Deposit date:2006-03-13
Release date:2006-06-13
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Discovery of Proline Sulfonamides as Potent and Selective Hepatitis C Virus NS5b Polymerase Inhibitors. Evidence for a New NS5b Polymerase Binding Site.
J.Med.Chem., 49, 2006
5CBE
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BU of 5cbe by Molmil
E10 in complex with CXCL13
Descriptor: 1,2-ETHANEDIOL, C-X-C motif chemokine 13, E10 heavy chain, ...
Authors:Tu, C, Bard, J, Mosyak, L.
Deposit date:2015-06-30
Release date:2015-11-04
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:A Combination of Structural and Empirical Analyses Delineates the Key Contacts Mediating Stability and Affinity Increases in an Optimized Biotherapeutic Single-chain Fv (scFv).
J. Biol. Chem., 291, 2016
5CBA
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BU of 5cba by Molmil
3B4 in complex with CXCL13 - 3B4-CXCL13
Descriptor: 1,2-ETHANEDIOL, 3b4 heavy chain, 3b4 light chain, ...
Authors:Tu, C, Bard, J, Mosyak, L.
Deposit date:2015-06-30
Release date:2015-11-04
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:A Combination of Structural and Empirical Analyses Delineates the Key Contacts Mediating Stability and Affinity Increases in an Optimized Biotherapeutic Single-chain Fv (scFv).
J. Biol. Chem., 291, 2016
4FUL
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BU of 4ful by Molmil
PI3 Kinase Gamma bound to a pyrmidine inhibitor
Descriptor: 4-({4-[3-(piperidin-1-ylcarbonyl)phenyl]pyrimidin-2-yl}amino)benzenesulfonamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
Authors:Gopalsamy, A, Bennett, E.M, Shi, M, Zhang, W.G, Bard, J, Yu, K.
Deposit date:2012-06-28
Release date:2012-10-17
Last modified:2012-10-31
Method:X-RAY DIFFRACTION (2.47 Å)
Cite:Identification of pyrimidine derivatives as hSMG-1 inhibitors.
Bioorg.Med.Chem.Lett., 22, 2012
4GLR
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BU of 4glr by Molmil
Structure of the anti-ptau Fab (pT231/pS235_1) in complex with phosphoepitope pT231/pS235
Descriptor: PHOSPHATE ION, anti-ptau heavy chain, anti-ptau light chain, ...
Authors:Tu, C, Mosyak, L, Bard, J.
Deposit date:2012-08-14
Release date:2012-11-21
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:An Ultra-specific Avian Antibody to Phosphorylated Tau Protein Reveals a Unique Mechanism for Phosphoepitope Recognition.
J.Biol.Chem., 287, 2012
1T0R
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BU of 1t0r by Molmil
Crystal Structure of the Toluene/o-xylene Monooxygenase Hydroxuylase from Pseudomonas stutzeri-azide bound
Descriptor: AZIDE ION, FE (III) ION, HYDROXIDE ION, ...
Authors:Sazinsky, M.H, Bard, J, Di Donato, A, Lippard, S.J.
Deposit date:2004-04-12
Release date:2004-07-27
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Crystal Structure of the Toluene/o-Xylene Monooxygenase Hydroxylase from Pseudomonas stutzeri OX1: INSIGHT INTO THE SUBSTRATE SPECIFICITY, SUBSTRATE CHANNELING, AND ACTIVE SITE TUNING OF MULTICOMPONENT MONOOXYGENASES.
J.Biol.Chem., 279, 2004
1T0S
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BU of 1t0s by Molmil
Structure of the Toluene/o-Xylene Monooxygenase Hydroxylase with 4-bromophenol bound
Descriptor: 4-BROMOPHENOL, FE (III) ION, HYDROXIDE ION, ...
Authors:Sazinsky, M.H, Bard, J, Di Donato, A, Lippard, S.J.
Deposit date:2004-04-12
Release date:2004-07-27
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Crystal Structure of the Toluene/o-Xylene Monooxygenase Hydroxylase from Pseudomonas stutzeri OX1: INSIGHT INTO THE SUBSTRATE SPECIFICITY, SUBSTRATE CHANNELING, AND ACTIVE SITE TUNING OF MULTICOMPONENT MONOOXYGENASES.
J.Biol.Chem., 279, 2004
1T0Q
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BU of 1t0q by Molmil
Structure of the Toluene/o-Xylene Monooxygenase Hydroxylase
Descriptor: FE (III) ION, HYDROXIDE ION, SULFANYLACETIC ACID, ...
Authors:Sazinsky, M.H, Bard, J, Di Donato, A, Lippard, S.J.
Deposit date:2004-04-12
Release date:2004-07-27
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Crystal Structure of the Toluene/o-Xylene Monooxygenase Hydroxylase from Pseudomonas stutzeri OX1: INSIGHT INTO THE SUBSTRATE SPECIFICITY, SUBSTRATE CHANNELING, AND ACTIVE SITE TUNING OF MULTICOMPONENT MONOOXYGENASES.
J.Biol.Chem., 279, 2004
5C6W
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BU of 5c6w by Molmil
anti-CXCL13 scFv - E10
Descriptor: 1,2-ETHANEDIOL, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ...
Authors:Tu, C, Bard, J, Mosyak, L.
Deposit date:2015-06-23
Release date:2015-11-04
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.54 Å)
Cite:Optimization of a scFv-based biotherapeutic by CDR side-chain clash repair
To Be Published
5C2B
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BU of 5c2b by Molmil
anti-CXCL13 parental scFv - 3B4
Descriptor: CHLORIDE ION, scFv 3B4
Authors:Tu, C, Bard, J, Mosyak, L.
Deposit date:2015-06-15
Release date:2015-11-04
Last modified:2020-06-17
Method:X-RAY DIFFRACTION (1.4049 Å)
Cite:Optimization of a scFv-based biotherapeutic by CDR side-chain clash repair
To Be Published
1IKO
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BU of 1iko by Molmil
CRYSTAL STRUCTURE OF THE MURINE EPHRIN-B2 ECTODOMAIN
Descriptor: EPHRIN-B2, alpha-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose
Authors:Toth, J, Cutforth, T, Gelinas, A.D, Bethoney, K.A, Bard, J, Harrison, C.J.
Deposit date:2001-05-03
Release date:2002-05-03
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (1.92 Å)
Cite:Crystal structure of an ephrin ectodomain.
Dev.Cell, 1, 2001
2Q85
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BU of 2q85 by Molmil
Crystal Structure of E. Coli Mur B bound to a Naphthyl Tetronic Acid inihibitor
Descriptor: (5Z)-3-(4-CHLOROPHENYL)-4-HYDROXY-5-(1-NAPHTHYLMETHYLENE)FURAN-2(5H)-ONE, FLAVIN-ADENINE DINUCLEOTIDE, UDP-N-acetylenolpyruvoylglucosamine reductase
Authors:Chopra, R, Bard, J, Svenson, K, Mansour, T.
Deposit date:2007-06-08
Release date:2007-06-26
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.51 Å)
Cite:Crystal Structure of E. Coli Mur B bound to a napthyl tetronic acid inhibitor
TO BE PUBLISHED
1K90
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BU of 1k90 by Molmil
Crystal structure of the adenylyl cyclase domain of anthrax edema factor (EF) in complex with calmodulin and 3' deoxy-ATP
Descriptor: 3'-DEOXYADENOSINE-5'-TRIPHOSPHATE, CALCIUM ION, CALMODULIN, ...
Authors:Drum, C.L, Yan, S.-Z, Bard, J, Shen, Y.-Q, Lu, D, Soelaiman, S, Grabarek, Z, Bohm, A, Tang, W.-J.
Deposit date:2001-10-26
Release date:2002-01-23
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.75 Å)
Cite:Structural basis for the activation of anthrax adenylyl cyclase exotoxin by calmodulin.
Nature, 415, 2002
1KAQ
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BU of 1kaq by Molmil
Structure of Bacillus subtilis Nicotinic Acid Mononucleotide Adenylyl Transferase
Descriptor: NICOTINATE-NUCLEOTIDE ADENYLYLTRANSFERASE, NICOTINIC ACID ADENINE DINUCLEOTIDE
Authors:Olland, A.M, Underwood, K.W, Czerwinski, R.M, Lo, M.C, Aulabaugh, A, Bard, J, Stahl, M.L, Somers, W.S, Sullivan, F.X, Chopra, R.
Deposit date:2001-11-02
Release date:2002-07-12
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (3.2 Å)
Cite:Identification, characterization, and crystal structure of Bacillus subtilis nicotinic acid mononucleotide adenylyltransferase.
J.Biol.Chem., 277, 2002
1K8T
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BU of 1k8t by Molmil
Crystal structure of the adenylyl cyclase domain of anthrax edema factor (EF)
Descriptor: CALMODULIN-SENSITIVE ADENYLATE CYCLASE, NICKEL (II) ION, SULFATE ION
Authors:Drum, C.L, Yan, S.-Z, Bard, J, Shen, Y.-Q, Lu, D, Soelaiman, S, Grabarek, Z, Bohm, A, Tang, W.-J.
Deposit date:2001-10-25
Release date:2002-01-23
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Structural basis for the activation of anthrax adenylyl cyclase exotoxin by calmodulin
Nature, 415, 2002
1K93
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BU of 1k93 by Molmil
Crystal structure of the adenylyl cyclase domain of anthrax edema factor (EF) in complex with calmodulin
Descriptor: CALCIUM ION, CALMODULIN, CALMODULIN-SENSITIVE ADENYLATE CYCLASE, ...
Authors:Drum, C.L, Yan, S.-Z, Bard, J, Shen, Y.-Q, Lu, D, Soelaiman, S, Grabarek, Z, Bohm, A, Tang, W.-J.
Deposit date:2001-10-26
Release date:2002-01-23
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.95 Å)
Cite:Structural basis for the activation of anthrax adenylyl cyclase exotoxin by calmodulin.
Nature, 415, 2002
1KAM
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BU of 1kam by Molmil
Structure of Bacillus subtilis Nicotinic Acid Mononucleotide Adenylyl Transferase
Descriptor: NICOTINATE-NUCLEOTIDE ADENYLYLTRANSFERASE
Authors:Olland, A.M, Underwood, K.W, Czerwinski, R.M, Lo, M.C, Aulabaugh, A, Bard, J, Stahl, M.L, Somers, W.S, Sullivan, F.X, Chopra, R.
Deposit date:2001-11-02
Release date:2002-07-12
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Identification, characterization, and crystal structure of Bacillus subtilis nicotinic acid mononucleotide adenylyltransferase.
J.Biol.Chem., 277, 2002
3MJW
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BU of 3mjw by Molmil
PI3 Kinase gamma with a benzofuranone inhibitor
Descriptor: (2Z)-4,6-dihydroxy-2-[(8-methoxy-1,2,3,4-tetrahydropyrazino[1,2-a]indol-10-yl)methylidene]-1-benzofuran-3(2H)-one, Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
Authors:Bard, J, Svenson, K.
Deposit date:2010-04-13
Release date:2010-06-09
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.87 Å)
Cite:5-Ureidobenzofuranone indoles as potent and efficacious inhibitors of PI3 kinase-alpha and mTOR for the treatment of breast cancer.
Bioorg.Med.Chem.Lett., 20, 2010
2ZE1
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BU of 2ze1 by Molmil
X-ray structure of Bace-1 in complex with compound 6g
Descriptor: 3-bromo-N-[4-[1-(2-carbamimidamido-2-oxo-ethyl)-5-phenyl-pyrrol-2-yl]phenyl]benzamide, Beta-secretase 1
Authors:Chopra, R, Olland, A.
Deposit date:2007-12-05
Release date:2008-12-09
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Acylguanidine inhibitors of beta-secretase: optimization of the pyrrole ring substituents extending into the S1 and S3 substrate binding pockets.
Bioorg.Med.Chem.Lett., 18, 2008

 

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