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1ANP
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BU of 1anp by Molmil
SOLUTION CONFORMATION OF AN ATRIAL NATRIURETIC PEPTIDE VARIANT SELECTIVE FOR THE TYPE-A RECEPTOR
Descriptor: ATRIAL NATRIURETIC PEPTIDE
Authors:Fairbrother, W.J, Mcdowell, R.S, Cunningham, B.C.
Deposit date:1994-04-06
Release date:1995-04-07
Last modified:2011-07-13
Method:SOLUTION NMR
Cite:Solution conformation of an atrial natriuretic peptide variant selective for the type A receptor.
Biochemistry, 33, 1994
2FDP
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BU of 2fdp by Molmil
Crystal structure of beta-secretase complexed with an amino-ethylene inhibitor
Descriptor: Beta-secretase 1, N1-((2S,3S,5R)-3-AMINO-6-(4-FLUOROPHENYLAMINO)-5-METHYL-6-OXO-1-PHENYLHEXAN-2-YL)-N3,N3-DIPROPYLISOPHTHALAMIDE
Authors:Yang, W, Lu, W, Lu, Y, Zhong, M, Sun, J, Thomas, A.E, Wilkinson, J.M, Fucini, R.V, Lam, M, Randal, M, Shi, X.P, Jacobs, J.W, McDowell, R.S, Gordon, E.M, Ballinger, M.D.
Deposit date:2005-12-14
Release date:2006-01-24
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Aminoethylenes: a tetrahedral intermediate isostere yielding potent inhibitors of the aspartyl protease BACE-1.
J.Med.Chem., 49, 2006
1T49
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BU of 1t49 by Molmil
Allosteric Inhibition of Protein Tyrosine Phosphatase 1B
Descriptor: 3-(3,5-DIBROMO-4-HYDROXY-BENZOYL)-2-ETHYL-BENZOFURAN-6-SULFONIC ACID (4-SULFAMOYL-PHENYL)-AMIDE, MAGNESIUM ION, Protein-tyrosine phosphatase, ...
Authors:Wiesmann, C, Barr, K.J, Kung, J, Zhu, J, Shen, W, Fahr, B.J, Zhong, M, Taylor, L, Randal, M, McDowell, R.S, Hansen, S.K.
Deposit date:2004-04-28
Release date:2004-07-20
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Allosteric inhibition of protein tyrosine phosphatase 1B.
Nat.Struct.Mol.Biol., 11, 2004
1T4J
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BU of 1t4j by Molmil
Allosteric Inhibition of Protein Tyrosine Phosphatase 1B
Descriptor: 3-(3,5-DIBROMO-4-HYDROXY-BENZOYL)-2-ETHYL-BENZOFURAN-6-SULFONIC ACID [4-(THIAZOL-2-YLSULFAMOYL)-PHENYL]-AMIDE, Protein-tyrosine phosphatase, non-receptor type 1
Authors:Wiesmann, C, Barr, K.J, Kung, J, Zhu, J, Shen, W, Fahr, B.J, Zhong, M, Taylor, L, Randal, M, McDowell, R.S, Hansen, S.K.
Deposit date:2004-04-29
Release date:2004-07-20
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Allosteric inhibition of protein tyrosine phosphatase 1B
Nat.Struct.Mol.Biol., 11, 2004
1T48
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BU of 1t48 by Molmil
Allosteric Inhibition of Protein Tyrosine Phosphatase 1B
Descriptor: 3-(3,5-DIBROMO-4-HYDROXY-BENZOYL)-2-ETHYL-BENZOFURAN-6-SULFONIC ACID DIMETHYLAMIDE, Protein-tyrosine phosphatase, non-receptor type 1
Authors:Wiesmann, C, Barr, K.J, Kung, J, Zhu, J, Shen, W, Fahr, B.J, Zhong, M, Erlanson, D.A, Taylor, L, Randal, M, McDowell, R.S, Hansen, S.K.
Deposit date:2004-04-28
Release date:2004-07-20
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Allosteric inhibition of protein tyrosine phosphatase 1B
Nat.Struct.Mol.Biol., 11, 2004
1M4B
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BU of 1m4b by Molmil
Crystal Structure of Human Interleukin-2 K43C Covalently Modified at C43 with 2-[2-(2-Cyclohexyl-2-guanidino-acetylamino)-acetylamino]-N-(3-mercapto-propyl)-propionamide
Descriptor: 2-[2-(2-CYCLOHEXYL-2-GUANIDINO-ACETYLAMINO)-ACETYLAMINO]-N-(3-MERCAPTO-PROPYL)-PROPIONAMIDE, interleukin-2
Authors:Arkin, M.A, Randal, M, DeLano, W.L, Hyde, J, Luong, T.N, Oslob, J.D, Raphael, D.R, Taylor, L, Wang, J, McDowell, R.S, Wells, J.A, Braisted, A.C.
Deposit date:2002-07-02
Release date:2002-07-31
Last modified:2021-10-27
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Binding of small molecules to an adaptive protein-protein interface
Proc.Natl.Acad.Sci.USA, 100, 2003
1M48
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BU of 1m48 by Molmil
Crystal Structure of Human IL-2 Complexed with (R)-N-[2-[1-(Aminoiminomethyl)-3-piperidinyl]-1-oxoethyl]-4-(phenylethynyl)-L-phenylalanine methyl ester
Descriptor: 2-[3-METHYL-4-(N-METHYL-GUANIDINO)-BUTYRYLAMINO]-3-(4-PHENYLETHYNYL-PHENYL)-PROPIONIC ACID METHYL ESTER, interleukin-2
Authors:Arkin, M.A, Randal, M, DeLano, W.L, Hyde, J, Luong, T.N, Oslob, J.D, Raphael, D.R, Taylor, L, Wang, J, McDowell, R.S, Wells, J.A, Braisted, A.C.
Deposit date:2002-07-02
Release date:2002-07-31
Last modified:2017-10-11
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Binding of small molecules to an adaptive protein-protein interface
Proc.Natl.Acad.Sci.USA, 100, 2003
1M47
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BU of 1m47 by Molmil
Crystal Structure of Human Interleukin-2
Descriptor: SULFATE ION, interleukin-2
Authors:Arkin, M.A, Randal, M, DeLano, W.L, Hyde, J, Luong, T.N, Oslob, J.D, Raphael, D.R, Taylor, L, Wang, J, Wells, J.A, McDowell, R.S, Wells, J.A, Braisted, A.C.
Deposit date:2002-07-02
Release date:2002-07-31
Last modified:2017-10-11
Method:X-RAY DIFFRACTION (1.99 Å)
Cite:Binding of small molecules to an adaptive protein-protein interface.
Proc.Natl.Acad.Sci.USA, 100, 2003
1M4C
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BU of 1m4c by Molmil
Crystal Structure of Human Interleukin-2
Descriptor: interleukin-2
Authors:Arkin, M.A, Randal, M, DeLano, W.L, Hyde, J, Luong, T.N, Oslob, J.D, Raphael, D.R, Taylor, L, Wang, J, McDowell, R.S, Wells, J.A, Braisted, A.C.
Deposit date:2002-07-02
Release date:2002-07-31
Last modified:2017-10-11
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Binding of small molecules to an adaptive protein-protein interface
Proc.Natl.Acad.Sci.USA, 100, 2003
1M4A
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BU of 1m4a by Molmil
Crystal Structure of Human Interleukin-2 Y31C Covalently Modified at C31 with (1H-Indol-3-yl)-(2-mercapto-ethoxyimino)-acetic acid
Descriptor: (1H-INDOL-3-YL)-(2-MERCAPTO-ETHOXYIMINO)-ACETIC ACID, GLYCEROL, interleukin-2
Authors:Arkin, M.A, Randal, M, DeLano, W.L, Hyde, J, Luong, T.N, Oslob, J.D, Raphael, D.R, Taylor, L, Wang, J, McDowell, R.S, Wells, J.A, Braisted, A.C.
Deposit date:2002-07-02
Release date:2002-07-31
Last modified:2021-10-27
Method:X-RAY DIFFRACTION (2.18 Å)
Cite:Binding of small molecules to an adaptive protein-protein interface
Proc.Natl.Acad.Sci.USA, 100, 2003
1M49
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BU of 1m49 by Molmil
Crystal Structure of Human Interleukin-2 Complexed with SP-1985
Descriptor: 2-[2-(1-CARBAMIMIDOYL-PIPERIDIN-3-YL)-ACETYLAMINO]-3-{4-[2-(3-OXALYL-1H-INDOL-7-YL)ETHYL]-PHENYL}-PROPIONIC ACID METHYL ESTER, interleukin-2
Authors:Arkin, M.A, Randal, M, DeLano, W.L, Hyde, J, Luong, T.N, Oslob, J.D, Raphael, D.R, Taylor, L, Wang, J, McDowell, R.S, Wells, J.A, Braisted, A.C.
Deposit date:2002-07-02
Release date:2002-07-31
Last modified:2017-10-11
Method:X-RAY DIFFRACTION (2 Å)
Cite:Binding of small molecules to an adaptive protein-protein interface
Proc.Natl.Acad.Sci.USA, 100, 2003
1NWE
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BU of 1nwe by Molmil
Ptp1B R47C Modified at C47 with N-[4-(2-{2-[3-(2-Bromo-acetylamino)-propionylamino]-3-hydroxy-propionylamino}-ethyl)-phenyl]-oxalamic acid
Descriptor: N-[4-(2-{2-[3-(2-BROMO-ACETYLAMINO)-PROPIONYLAMINO]-3-HYDROXY-PROPIONYLAMINO}-ETHYL)-PHENYL]-OXALAMIC ACID, Protein-tyrosine phosphatase, non-receptor type 1
Authors:Erlanson, D.A, McDowell, R.S, He, M.M, Randal, M, Simmons, R.L, Kung, J, Waight, A, Hansen, S.K.
Deposit date:2003-02-06
Release date:2003-05-06
Last modified:2021-10-27
Method:X-RAY DIFFRACTION (3.1 Å)
Cite:Discovery of a New Phosphotyrosine Mimetic for PTP1B Using Breakaway Tethering
J.Am.Chem.Soc., 125, 2003
1NWL
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BU of 1nwl by Molmil
Crystal structure of the PTP1B complexed with SP7343-SP7964, a pTyr mimetic
Descriptor: 3-(4-{2-[2-(2-BROMO-ACETYLAMINO)-ETHYLDISULFANYL]-ETHYLCARBAMOYL}-CYCLOHEXYLCARBAMOYL)-PYRAZINE-2-CARBOXYLIC ACID, MAGNESIUM ION, protein-tyrosine phosphatase, ...
Authors:Erlanson, D.A, McDowell, R.S, He, M.M, Randal, M, Simmons, R.L, Kung, J, Waight, A, Hansen, S.
Deposit date:2003-02-06
Release date:2003-04-01
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Discovery of a New Phosphotyrosine Mimetic for PTP1B Using Breakaway Tethering
J.Am.Chem.Soc., 125, 2003
1SC4
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BU of 1sc4 by Molmil
Crystal structure of the human caspase-1 C285A mutant after removal of malonate
Descriptor: Interleukin-1 beta convertase
Authors:Romanowski, M.J, Scheer, J.M, O'Brien, T, McDowell, R.S.
Deposit date:2004-02-11
Release date:2004-08-10
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Crystal structures of a ligand-free and malonate-bound human caspase-1: implications for the mechanism of substrate binding.
Structure, 12, 2004
1SC1
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BU of 1sc1 by Molmil
Crystal structure of an active-site ligand-free form of the human caspase-1 C285A mutant
Descriptor: CHLORIDE ION, Interleukin-1 beta convertase
Authors:Romanowski, M.J, Scheer, J.M, O'Brien, T, McDowell, R.S.
Deposit date:2004-02-11
Release date:2004-08-10
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Crystal structures of a ligand-free and malonate-bound human caspase-1: implications for the mechanism of substrate binding.
Structure, 12, 2004
1SC3
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BU of 1sc3 by Molmil
Crystal structure of the human caspase-1 C285A mutant in complex with malonate
Descriptor: Interleukin-1 beta convertase, MALONATE ION
Authors:Romanowski, M.J, Scheer, J.M, O'Brien, T, McDowell, R.S.
Deposit date:2004-02-11
Release date:2004-08-10
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Crystal structures of a ligand-free and malonate-bound human caspase-1: implications for the mechanism of substrate binding.
Structure, 12, 2004
3D14
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BU of 3d14 by Molmil
Crystal structure of mouse Aurora A (Asn186->Gly, Lys240->Arg, Met302->Leu) in complex with 1-{5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)-ethyl]- thiazol-2-yl}-3-(3-trifluoromethyl-phenyl)-urea
Descriptor: 1-{5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl}-3-[3-(trifluoromethyl)phenyl]urea, serine/threonine kinase 6
Authors:Elling, R.A, Baskaran, S, Allen, D.A, Oslob, J.D, Romanowski, M.J.
Deposit date:2008-05-04
Release date:2008-08-26
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Discovery of a potent and selective aurora kinase inhibitor.
Bioorg.Med.Chem.Lett., 18, 2008
3D15
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BU of 3d15 by Molmil
Crystal structure of mouse Aurora A (Asn186->Gly, Lys240->Arg, Met302->Leu) in complex with 1-(3-chloro-phenyl)-3-{5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)- ethyl]-thiazol-2-yl}-urea [SNS-314]
Descriptor: 1-(3-chlorophenyl)-3-{5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl}urea, serine/threonine kinase 6
Authors:Elling, R.A, Bui, M, Allen, D.A, Oslob, J.D, Romanowski, M.J.
Deposit date:2008-05-04
Release date:2009-05-12
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Discovery of a potent and selective aurora kinase inhibitor.
Bioorg.Med.Chem.Lett., 18, 2008
3PWY
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BU of 3pwy by Molmil
Crystal structure of an extender (SPD28345)-modified human PDK1 complex 2
Descriptor: 3-phosphoinositide-dependent protein kinase 1, N-[2-({6-[(2-sulfanylethyl)amino]pyrimidin-4-yl}amino)ethyl]propanamide
Authors:Elling, R.A, Penny, D.M, Simmons, R.L, Erlanson, D.A, Romanowski, M.J.
Deposit date:2010-12-09
Release date:2011-04-20
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (3.5 Å)
Cite:Discovery of a potent and highly selective PDK1 inhibitor via fragment-based drug discovery.
Bioorg.Med.Chem.Lett., 21, 2011
3QC4
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BU of 3qc4 by Molmil
PDK1 in complex with DFG-OUT inhibitor xxx
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:Arndt, J.W.
Deposit date:2011-01-15
Release date:2011-04-20
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Discovery of a potent and highly selective PDK1 inhibitor via fragment-based drug discovery.
Bioorg.Med.Chem.Lett., 21, 2011
1N09
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BU of 1n09 by Molmil
A minimal beta-hairpin peptide scaffold for beta-turn display
Descriptor: bhpW, disulfide cyclized beta-hairpin peptide
Authors:Russell, S.J, Blandl, T, Skelton, N.J, Cochran, A.G.
Deposit date:2002-10-11
Release date:2003-02-04
Last modified:2022-02-23
Method:SOLUTION NMR
Cite:Stability of cyclic beta-hairpins: asymmetric contributions from side chains of a hydrogen-bonded cross-strand residue pair
J.Am.Chem.Soc., 125, 2003

217705

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