1Q61
 
 | | PKA triple mutant model of PKB | | Descriptor: | N-OCTANOYL-N-METHYLGLUCAMINE, cAMP-dependent protein kinase inhibitor, alpha form, ... | | Authors: | Gassel, M, Breitenlechner, C.B, Rueger, P, Jucknischke, U, Schneider, T, Huber, R, Bossemeyer, D, Engh, R.A. | | Deposit date: | 2003-08-12 | | Release date: | 2003-09-30 | | Last modified: | 2021-10-27 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Mutants of protein kinase A that mimic the ATP-binding site of protein kinase B (AKT)
J.Mol.Biol., 329, 2003
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1DT2
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3OWK
 | | Human CK2 catalytic domain in complex with a benzopyridoindole derivative inhibitor | | Descriptor: | 7-chloro-10-methyl-11H-benzo[g]pyrido[4,3-b]indol-3-ol, CSNK2A1 protein, SULFATE ION | | Authors: | Reiser, J.-B, Prudent, R, Cochet, C. | | Deposit date: | 2010-09-20 | | Release date: | 2010-12-15 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Antitumor activity of pyridocarbazole and benzopyridoindole derivatives that inhibit protein kinase CK2.
Cancer Res., 70, 2010
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3OMZ
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5SB1
 | | DDR1, 4-chloro-N-[(3S,4R)-4-phenylpyrrolidin-3-yl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxymethyl)benzamide, 1.530A, P212121, Rfree=21.4% | | Descriptor: | 4-chloro-N-[(3S,4R)-4-phenylpyrrolidin-3-yl]-3-{[(1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]methyl}benzamide, Epithelial discoidin domain-containing receptor 1, SULFATE ION | | Authors: | Stihle, M, Richter, H, Benz, J, Hochstrasser, R, Rudolph, M.G. | | Deposit date: | 2021-06-22 | | Release date: | 2022-06-29 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.53 Å) | | Cite: | Crystal Structure of a DDR1 complex
To be published
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5SAZ
 | | DDR1, 3-chloro-N-[4-chloro-3-(1H-pyrrolo[2,3-b]pyridin-5-ylcarbamoyl)phenyl]-4-(2-hydroxyethylamino)benzamide, 1.802A, P212121, Rfree=22.2% | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-chloro-5-{3-chloro-4-[(2-hydroxyethyl)amino]benzamido}-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide, CHLORIDE ION, ... | | Authors: | Stihle, M, Richter, H, Benz, J, Hochstrasser, R, Rudolph, M.G. | | Deposit date: | 2021-06-22 | | Release date: | 2022-06-29 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Crystal Structure of a DDR1 complex
To be published
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2AZR
 | | Crystal structure of PTP1B with Bicyclic Thiophene inhibitor | | Descriptor: | 3-(CARBOXYMETHOXY)THIENO[2,3-B]PYRIDINE-2-CARBOXYLIC ACID, Tyrosine-protein phosphatase, non-receptor type 1 | | Authors: | Moretto, A.F, Kirincich, S.J, Xu, W.X, Smith, M.J, Wan, Z.K, Wilson, D.P, Follows, B.C, Binnun, E, Joseph-McCarthy, D, Foreman, K, Erbe, D.V, Zhang, Y.L, Tam, S.K, Tam, S.Y, Lee, J. | | Deposit date: | 2005-09-12 | | Release date: | 2005-12-06 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Bicyclic and tricyclic thiophenes as protein tyrosine phosphatase 1B inhibitors.
Bioorg.Med.Chem., 14, 2006
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3D5M
 | | Crystal structure of HCV NS5B polymerase with a novel pyridazinone inhibitor | | Descriptor: | N-({3-[(5S)-5-tert-butyl-1-(3-chloro-4-fluorobenzyl)-4-hydroxy-2-oxo-2,5-dihydro-1H-pyrrol-3-yl]-1,1-dioxido-1,2-benzis othiazol-7-yl}methyl)methanesulfonamide, RNA-directed RNA polymerase | | Authors: | Zhao, Q, Showalter, R.E, Han, Q, Kissinger, C.R. | | Deposit date: | 2008-05-16 | | Release date: | 2009-05-19 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structure-based design, synthesis, and biological evaluation of 1,1-dioxoisothiazole and benzo[b]thiophene-1,1-dioxide derivatives as novel inhibitors of hepatitis C virus NS5B polymerase.
Bioorg.Med.Chem.Lett., 18, 2008
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2B07
 | | Crystal structure of PTP1B with Tricyclic Thiophene inhibitor. | | Descriptor: | 6-{[1-(BENZYLSULFONYL)PIPERIDIN-4-YL]AMINO}-3-(CARBOXYMETHOXY)THIENO[3,2-B][1]BENZOTHIOPHENE-2-CARBOXYLIC ACID, Tyrosine-protein phosphatase, non-receptor type 1 | | Authors: | Moretto, A.F, Kirincich, S.J, Xu, W.X, Smith, M.J, Wan, Z.K, Wilson, D.P, Follows, B.C, Binnun, E, Joseph-McCarthy, D, Foreman, K, Erbe, D.V, Zhang, Y.L, Tam, S.K, Tam, S.Y, Lee, J. | | Deposit date: | 2005-09-13 | | Release date: | 2005-12-06 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Bicyclic and tricyclic thiophenes as protein tyrosine phosphatase 1B inhibitors.
Bioorg.Med.Chem., 14, 2006
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2GEE
 | | Crystal Structure of Human Type III Fibronectin Extradomain B and Domain 8 | | Descriptor: | hypothetical protein | | Authors: | Bencharit, S, Cui, C.B, Siddiqui, A, Howard-Williams, E.L, Aukhil, I. | | Deposit date: | 2006-03-19 | | Release date: | 2006-10-17 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | Structural insights into fibronectin type III domain-mediated signaling.
J.Mol.Biol., 367, 2007
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3D28
 | | Crystal structure of hcv ns5b polymerase with a novel benzisothiazole inhibitor | | Descriptor: | (5S)-1-benzyl-3-(1,1-dioxido-1,2-benzisothiazol-3-yl)-4-hydroxy-5-(1-methylethyl)-1,5-dihydro-2H-pyrrol-2-one, RNA-directed RNA polymerase | | Authors: | Han, Q, Showalter, R.E, Zhao, Q, Kissinger, C.R. | | Deposit date: | 2008-05-07 | | Release date: | 2009-05-19 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structure-based design, synthesis, and biological evaluation of 1,1-dioxoisothiazole and benzo[b]thiophene-1,1-dioxide derivatives as novel inhibitors of hepatitis C virus NS5B polymerase.
Bioorg.Med.Chem.Lett., 18, 2008
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3SXD
 | | Crystal structure of BBBB+UDP+Gal with MPD as the cryoprotectant | | Descriptor: | DI(HYDROXYETHYL)ETHER, Histo-blood group ABO system transferase, MANGANESE (II) ION, ... | | Authors: | Johal, A.R, Evans, S.V. | | Deposit date: | 2011-07-14 | | Release date: | 2012-02-29 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Sequence-dependent effects of cryoprotectants on the active sites of the human ABO(H) blood group A and B glycosyltransferases.
Acta Crystallogr.,Sect.D, 68, 2012
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2GUM
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3EGS
 | | Crystal structure of the HIV-1 broadly neutralizing antibody 2F5 in complex with the gp41 scrambledFP-MPER scrHyb3K construct GIGAFGLLGFLAAGSKK-Ahx-K656NEQELLELDKWASLWN671 soaked in ammonium sulfate | | Descriptor: | 2F5 Fab' heavy chain, 2F5 Fab' light chain, gp41 scrFP-MPER construct | | Authors: | Julien, J.-P, Bryson, S, de la Torre, B.G, Andreu, D, Nieva, J.L, Pai, E.F. | | Deposit date: | 2008-09-11 | | Release date: | 2009-08-25 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (3.6 Å) | | Cite: | Structural constraints imposed by the conserved fusion peptide on the HIV-1 gp41 epitope recognized by the broadly neutralizing antibody 2F5.
J.Phys.Chem.B, 113, 2009
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1S4G
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4M2W
 | | Genetically engineered Carbonic Anhydrase IX in complex with Dorzolamide | | Descriptor: | (4S-TRANS)-4-(ETHYLAMINO)-5,6-DIHYDRO-6-METHYL-4H-THIENO(2,3-B)THIOPYRAN-2-SULFONAMIDE-7,7-DIOXIDE, Carbonic anhydrase 2, ZINC ION | | Authors: | Pinard, M.P, Boone, C.D, Rife, B.D, Supuran, C.T, McKenna, R. | | Deposit date: | 2013-08-05 | | Release date: | 2013-11-06 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.658 Å) | | Cite: | Structural study of interaction between brinzolamide and dorzolamide inhibition of human carbonic anhydrases.
Bioorg.Med.Chem., 21, 2013
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2IXZ
 | | Solution structure of the apical stem-loop of the human hepatitis B virus encapsidation signal | | Descriptor: | 5'-R(*GP*CP*UP*GP*UP*GP*CP*CP)-3' | | Authors: | Flodell, S, Petersen, M, Girard, F, Zdunek, J, Kidd-Ljunggren, K, Schleucher, J, Wijmenga, S.S. | | Deposit date: | 2006-07-11 | | Release date: | 2006-09-06 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | Solution structure of the apical stem-loop of the human hepatitis B virus encapsidation signal.
Nucleic Acids Res., 34, 2006
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5QFE
 | | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOOA000509a | | Descriptor: | (2S,5S,6R)-7-methyl-2,3,4,5,6,7-hexahydro-1H-2,6-methanoazocino[5,4-b]indol-5-ol, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Tyrosine-protein phosphatase non-receptor type 1 | | Authors: | Keedy, D.A, Hill, Z.B, Biel, J.T, Kang, E, Rettenmaier, T.J, Brandao-Neto, J, von Delft, F, Wells, J.A, Fraser, J.S. | | Deposit date: | 2018-08-30 | | Release date: | 2018-10-10 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.563 Å) | | Cite: | An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering.
Elife, 7, 2018
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5QG8
 | | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOOA000555a | | Descriptor: | (2R,5R,6S)-2,3,4,5,6,7-hexahydro-1H-2,6-methanoazocino[5,4-b]indol-5-ol, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Tyrosine-protein phosphatase non-receptor type 1 | | Authors: | Keedy, D.A, Hill, Z.B, Biel, J.T, Kang, E, Rettenmaier, T.J, Brandao-Neto, J, von Delft, F, Wells, J.A, Fraser, J.S. | | Deposit date: | 2018-08-30 | | Release date: | 2018-10-10 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.634 Å) | | Cite: | An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering.
Elife, 7, 2018
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5QGF
 | | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOOA000539a | | Descriptor: | 1-[(3S,3aS,8bS)-7-chloro-3-(hydroxymethyl)-2,3,3a,8b-tetrahydro-1H-[1]benzofuro[3,2-b]pyrrol-1-yl]ethan-1-one, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Tyrosine-protein phosphatase non-receptor type 1 | | Authors: | Keedy, D.A, Hill, Z.B, Biel, J.T, Kang, E, Rettenmaier, T.J, Brandao-Neto, J, von Delft, F, Wells, J.A, Fraser, J.S. | | Deposit date: | 2018-08-30 | | Release date: | 2018-10-10 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.513 Å) | | Cite: | An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering.
Elife, 7, 2018
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2JMN
 | | NMR structure of human insulin mutant His-B10-Asp, Pro-B28-Lys, Lys-B29-Pro, 20 structures | | Descriptor: | Insulin A chain, Insulin B chain | | Authors: | Hua, Q.X, Hu, S.Q, Frank, B.H, Jia, W.H, Chu, Y.C, Wang, S.H, Burke, G.T, Katsoyannis, P.G, Weiss, M.A. | | Deposit date: | 2006-11-21 | | Release date: | 2006-12-05 | | Last modified: | 2023-12-20 | | Method: | SOLUTION NMR | | Cite: | Mapping the functional surface of insulin by design: structure and function of a novel A-chain analogue.
J.Mol.Biol., 264, 1996
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5QFK
 | | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOOA000509a | | Descriptor: | (2S,5S,6R)-7-methyl-2,3,4,5,6,7-hexahydro-1H-2,6-methanoazocino[5,4-b]indol-5-ol, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Tyrosine-protein phosphatase non-receptor type 1 | | Authors: | Keedy, D.A, Hill, Z.B, Biel, J.T, Kang, E, Rettenmaier, T.J, Brandao-Neto, J, von Delft, F, Wells, J.A, Fraser, J.S. | | Deposit date: | 2018-08-30 | | Release date: | 2018-10-10 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.594 Å) | | Cite: | An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering.
Elife, 7, 2018
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3SXG
 | | Crystal structure of AAAA+UDP+Gal with MPD as the cryoprotectant | | Descriptor: | DI(HYDROXYETHYL)ETHER, Histo-blood group ABO system transferase, MANGANESE (II) ION, ... | | Authors: | Johal, A.R, Evans, S.V. | | Deposit date: | 2011-07-14 | | Release date: | 2012-02-29 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Sequence-dependent effects of cryoprotectants on the active sites of the human ABO(H) blood group A and B glycosyltransferases.
Acta Crystallogr.,Sect.D, 68, 2012
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5QFF
 | | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOOA000515a | | Descriptor: | 1-[(3S,3aS,8bS)-5-fluoro-3-(hydroxymethyl)-2,3,3a,8b-tetrahydro-1H-[1]benzofuro[3,2-b]pyrrol-1-yl]ethan-1-one, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Tyrosine-protein phosphatase non-receptor type 1 | | Authors: | Keedy, D.A, Hill, Z.B, Biel, J.T, Kang, E, Rettenmaier, T.J, Brandao-Neto, J, von Delft, F, Wells, J.A, Fraser, J.S. | | Deposit date: | 2018-08-30 | | Release date: | 2018-10-10 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.703 Å) | | Cite: | An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering.
Elife, 7, 2018
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3DRT
 | | Crystal structure of the HIV-1 broadly neutralizing antibody 2F5 in complex with the gp41 scrambledFP-MPER scrHyb3K construct GIGAFGLLGFLAAGSKK-Ahx-K656NEQELLELDKWASLWN671 | | Descriptor: | 2F5 Fab' heavy chain, 2F5 Fab' light chain, GLYCEROL, ... | | Authors: | Julien, J.-P, Bryson, S, de la Torre, B.G, Andreu, D, Nieva, J.L, Pai, E.F. | | Deposit date: | 2008-07-11 | | Release date: | 2009-06-23 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (3.3 Å) | | Cite: | Structural constraints imposed by the conserved fusion peptide on the HIV-1 gp41 epitope recognized by the broadly neutralizing antibody 2F5.
J.Phys.Chem.B, 113, 2009
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