1A1O
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![BU of 1a1o by Molmil](/molmil-images/mine/1a1o) | MHC CLASS I MOLECULE B*5301 COMPLEXED WITH PEPTIDE LS6 (KPIVQYDNF) FROM THE MALARIA PARASITE P. FALCIPARUM | Descriptor: | Beta-2-microglobulin, HLA class I histocompatibility antigen, BW-53 B*5301 alpha chain, ... | Authors: | Smith, K.J, Reid, S.W, Harlos, K, Mcmichael, A.J, Stuart, D.I, Bell, J.I, Jones, E.Y. | Deposit date: | 1997-12-11 | Release date: | 1998-04-08 | Last modified: | 2023-08-02 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Bound water structure and polymorphic amino acids act together to allow the binding of different peptides to MHC class I HLA-B53. Immunity, 4, 1996
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1VZO
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![BU of 1vzo by Molmil](/molmil-images/mine/1vzo) | The structure of the N-terminal kinase domain of MSK1 reveals a novel autoinhibitory conformation for a dual kinase protein | Descriptor: | BETA-MERCAPTOETHANOL, RIBOSOMAL PROTEIN S6 KINASE ALPHA 5, SULFATE ION | Authors: | Smith, K.J, Carter, P.S, Bridges, A, Horrocks, P, Lewis, C, Pettman, G, Clarke, A, Brown, M, Hughes, J, Wilkinson, M, Bax, B, Reith, A. | Deposit date: | 2004-05-21 | Release date: | 2004-06-11 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | The Structure of Msk1 Reveals a Novel Autoinhibitory Conformation for a Dual Kinase Protein Structure, 12, 2004
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1LOI
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![BU of 1loi by Molmil](/molmil-images/mine/1loi) | N-TERMINAL SPLICE REGION OF RAT C-AMP PHOSPHODIESTERASE, NMR, 7 STRUCTURES | Descriptor: | CYCLIC 3',5'-AMP SPECIFIC PHOSPHODIESTERASE RD1 | Authors: | Smith, K.J, Scotland, G, Beattie, J, Trayer, I.P, Houslay, M.D. | Deposit date: | 1996-05-21 | Release date: | 1997-05-15 | Last modified: | 2022-02-23 | Method: | SOLUTION NMR | Cite: | Determination of the structure of the N-terminal splice region of the cyclic AMP-specific phosphodiesterase RD1 (RNPDE4A1) by 1H NMR and identification of the membrane association domain using chimeric constructs. J.Biol.Chem., 271, 1996
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1A1M
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![BU of 1a1m by Molmil](/molmil-images/mine/1a1m) | MHC CLASS I MOLECULE B*5301 COMPLEXED WITH PEPTIDE TPYDINQML FROM GAG PROTEIN OF HIV2 | Descriptor: | Beta-2-microglobulin, HLA class I histocompatibility antigen, BW-53 B*5301 alpha chain, ... | Authors: | Smith, K.J, Reid, S.W, Harlos, K, Mcmichael, A.J, Stuart, D.I, Bell, J.I, Jones, E.Y. | Deposit date: | 1997-12-11 | Release date: | 1998-04-08 | Last modified: | 2023-08-02 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Bound water structure and polymorphic amino acids act together to allow the binding of different peptides to MHC class I HLA-B53. Immunity, 4, 1996
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1BX2
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![BU of 1bx2 by Molmil](/molmil-images/mine/1bx2) | CRYSTAL STRUCTURE OF HLA-DR2 (DRA*0101,DRB1*1501) COMPLEXED WITH A PEPTIDE FROM HUMAN MYELIN BASIC PROTEIN | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, PROTEIN (HLA-DR2) | Authors: | Smith, K.J, Pyrdol, J, Gauthier, L, Wiley, D.C, Wucherpfennig, K. | Deposit date: | 1998-10-12 | Release date: | 1998-10-21 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Crystal structure of HLA-DR2 (DRA*0101, DRB1*1501) complexed with a peptide from human myelin basic protein. J.Exp.Med., 188, 1998
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1A1N
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![BU of 1a1n by Molmil](/molmil-images/mine/1a1n) | MHC CLASS I MOLECULE B*3501 COMPLEXED WITH PEPTIDE VPLRPMTY FROM THE NEF PROTEIN (75-82) OF HIV1 | Descriptor: | Beta-2-microglobulin, HLA class I histocompatibility antigen, BW-53 B*5301 alpha chain, ... | Authors: | Smith, K.J, Reid, S.W, Stuart, D.I, Mcmichael, A.J, Jones, E.Y, Bell, J.I. | Deposit date: | 1997-12-11 | Release date: | 1998-04-08 | Last modified: | 2023-08-02 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | An altered position of the alpha 2 helix of MHC class I is revealed by the crystal structure of HLA-B*3501. Immunity, 4, 1996
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2AI9
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![BU of 2ai9 by Molmil](/molmil-images/mine/2ai9) | S.aureus Polypeptide Deformylase | Descriptor: | NICKEL (II) ION, Peptide deformylase, SULFATE ION | Authors: | Smith, K.J, Petit, C.M, Aubart, K, Smyth, M, McManus, E, Jones, J, Fosberry, A, Lewis, C, Lonetto, M, Christensen, S.B. | Deposit date: | 2005-07-29 | Release date: | 2005-09-06 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structural Variation and inhibitor binding in polypeptide deformylase from four different bacterial species. Protein Sci., 12, 2003
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2AIE
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![BU of 2aie by Molmil](/molmil-images/mine/2aie) | S.pneumoniae polypeptide deformylase complexed with SB-505684 | Descriptor: | HYDROXY[3-(6-METHYLPYRIDIN-2-YL)PROPYL]FORMAMIDE, NICKEL (II) ION, Peptide deformylase, ... | Authors: | Smith, K.J, Petit, C.M, Aubart, K, Smyth, M, McManus, E, Jones, J, Fosberry, A, Lewis, C, Lonetto, M, Christensen, S.B. | Deposit date: | 2005-07-29 | Release date: | 2005-09-06 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Structural Variation and inhibitor binding in polypeptide deformylase from four different bacterial species Protein Sci., 12, 2003
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2AI7
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![BU of 2ai7 by Molmil](/molmil-images/mine/2ai7) | S.pneumoniae Polypeptide Deformylase complexed with SB-485345 | Descriptor: | NICKEL (II) ION, Peptide deformylase, SULFATE ION, ... | Authors: | Smith, K.J, Petit, C.M, Aubart, K, Smyth, M, McManus, E, Jones, J, Fosberry, A, Lewis, C, Lonetto, M, Christensen, S.B. | Deposit date: | 2005-07-29 | Release date: | 2005-09-06 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structural Variation and inhibitor binding in polypeptide deformylase from four different bacterial species Protein Sci., 12, 2003
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2AI8
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![BU of 2ai8 by Molmil](/molmil-images/mine/2ai8) | E.coli Polypeptide Deformylase complexed with SB-485343 | Descriptor: | NICKEL (II) ION, Peptide deformylase, [HYDROXY(3-PHENYLPROPYL)AMINO]METHANOL | Authors: | Smith, K.J, Petit, C.M, Aubart, K, Smyth, M, McManus, E, Jones, J, Fosberry, A, Lewis, C, Lonetto, M, Christensen, S.B. | Deposit date: | 2005-07-29 | Release date: | 2005-09-06 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Structural Variation and inhibitor binding in polypeptide deformylase from four different bacterial species. Protein Sci., 12, 2003
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2AIA
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![BU of 2aia by Molmil](/molmil-images/mine/2aia) | S.pneumoniae PDF complexed with SB-543668 | Descriptor: | 2-(3-BENZOYLPHENOXY)ETHYL(HYDROXY)FORMAMIDE, NICKEL (II) ION, Peptide deformylase, ... | Authors: | Smith, K.J, Petit, C.M, Aubart, K, Smyth, M, McManus, E, Jones, J, Fosberry, A, Lewis, C, Lonetto, M, Christensen, S.B. | Deposit date: | 2005-07-29 | Release date: | 2005-09-06 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Structural Variation and inhibitor binding in polypeptide deformylase from four different bacterial species. Protein Sci., 12, 2003
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2WEZ
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![BU of 2wez by Molmil](/molmil-images/mine/2wez) | Human BACE-1 in complex with 1-ethyl-N-((1S,2R)-2-hydroxy-3-(((3-(methyloxy)phenyl)methyl)amino)-1-(phenylmethyl)propyl)-4-(2-oxo-1- pyrrolidinyl)-1H-indole-6-carboxamide | Descriptor: | BETA-SECRETASE 1, N-{(1S,2R)-1-BENZYL-2-HYDROXY-3-[(3-METHOXYBENZYL)AMINO]PROPYL}-1-ETHYL-4-(2-OXOPYRROLIDIN-1-YL)-1H-INDOLE-6-CARBOXAMIDE | Authors: | Charrier, N, Clarke, B, Cutler, L, Demont, E, Dingwall, C, Dunsdon, R, Hawkins, J, Howes, C, Hubbard, J, Hussain, I, Maile, G, Matico, R, Mosley, J, Naylor, A, O'Brien, A, Redshaw, S, Rowland, P, Soleil, V, Smith, K.J, Sweitzer, S, Theobald, P, Vesey, D, Walter, D.S, Wayne, G. | Deposit date: | 2009-04-02 | Release date: | 2009-05-19 | Last modified: | 2019-05-15 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Second Generation of Bace-1 Inhibitors. Part 1: The Need for Improved Pharmacokinetics. Bioorg.Med.Chem.Lett., 19, 2009
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2WF3
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![BU of 2wf3 by Molmil](/molmil-images/mine/2wf3) | Human BACE-1 in complex with 6-(ethylamino)-N-((1S,2R)-2-hydroxy-3-(((3-(methyloxy)phenyl)methyl)amino)-1-(phenylmethyl)propyl)-1-methyl-1, 3,4,5-tetrahydro-2,1-benzothiazepine-8-carboxamide 2,2-dioxide | Descriptor: | BETA-SECRETASE 1, GLYCEROL, N-{(1S,2R)-1-BENZYL-2-HYDROXY-3-[(3-METHOXYBENZYL)AMINO]PROPYL}-6-(ETHYLAMINO)-1-METHYL-1,3,4,5-TETRAHYDRO-2,1-BENZOTHIAZEPINE-8-CARBOXAMIDE 2,2-DIOXIDE | Authors: | Charrier, N, Clarke, B, Demont, E, Dingwall, C, Dunsdon, R, Hawkins, J, Hubbard, J, Hussain, I, Maile, G, Matico, R, Mosley, J, Naylor, A, O'Brien, A, Redshaw, S, Rowland, P, Soleil, V, Smith, K.J, Sweitzer, S, Theobald, P, Vesey, D, Walter, D.S, Wayne, G. | Deposit date: | 2009-04-02 | Release date: | 2009-05-19 | Last modified: | 2019-05-15 | Method: | X-RAY DIFFRACTION (2.08 Å) | Cite: | Second Generation of Bace-1 Inhibitors Part 2: Optimisation of the Non-Prime Side Substituent. Bioorg.Med.Chem.Lett., 19, 2009
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2VNN
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![BU of 2vnn by Molmil](/molmil-images/mine/2vnn) | Human BACE-1 in complex with 7-ethyl-N-((1S,2R)-2-hydroxy-1-(phenylmethyl)-3-(((3-(trifluoromethyl)phenyl)methyl)amino)propyl)-1- methyl-3,4-dihydro-1H-(1,2,5)thiadiazepino(3,4,5-hi)indole-9- carboxamide 2,2-dioxide | Descriptor: | BETA-SECRETASE 1, N-[(1S,2R)-1-benzyl-2-hydroxy-3-{[3-(trifluoromethyl)benzyl]amino}propyl]-7-ethyl-1-methyl-3,4-dihydro-1H-[1,2,5]thiadiazepino[3,4,5-hi]indole-9-carboxamide 2,2-dioxide | Authors: | Charrier, N, Clarke, B, Cutler, L, Demont, E, Dingwall, C, Dunsdon, R, East, P, Hawkins, J, Howes, C, Hussain, I, Jeffrey, P, Maile, G, Matico, R, Mosley, J, Naylor, A, OBrien, A, Redshaw, S, Rowland, P, Soleil, V, Smith, K.J, Sweitzer, S, Theobald, P, Vesey, D, Walter, D.S, Wayne, G. | Deposit date: | 2008-02-05 | Release date: | 2008-05-20 | Last modified: | 2019-05-15 | Method: | X-RAY DIFFRACTION (1.87 Å) | Cite: | Second Generation of Hydroxyethylamine Bace-1 Inhibitors: Optimizing Potency and Oral Bioavailability. J.Med.Chem., 51, 2008
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2VNM
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![BU of 2vnm by Molmil](/molmil-images/mine/2vnm) | Human BACE-1 in complex with 3-(1,1-dioxidotetrahydro-2H-1,2-thiazin- 2-yl)-5-(ethylamino)-N-((1S,2R)-2-hydroxy-1-(phenylmethyl)-3-(((3-(trifluoromethyl)phenyl)methyl)amino)propyl)benzamide | Descriptor: | BETA-SECRETASE 1, N-[(1S,2R)-1-benzyl-2-hydroxy-3-{[3-(trifluoromethyl)benzyl]amino}propyl]-3-(1,1-dioxido-1,2-thiazinan-2-yl)-5-(ethylamino)benzamide | Authors: | Charrier, N, Clarke, B, Cutler, L, Demont, E, Dingwall, C, Dunsdon, R, East, P, Hawkins, J, Howes, C, Hussain, I, Jeffrey, P, Maile, G, Matico, R, Mosley, J, Naylor, A, OBrien, A, Redshaw, S, Rowland, P, Soleil, V, Smith, K.J, Sweitzer, S, Theobald, P, Vesey, D, Walter, D.S, Wayne, G. | Deposit date: | 2008-02-05 | Release date: | 2008-05-20 | Last modified: | 2019-05-15 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Second Generation of Hydroxyethylamine Bace-1 Inhibitors: Optimizing Potency and Oral Bioavailability. J.Med.Chem., 51, 2008
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2WF1
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![BU of 2wf1 by Molmil](/molmil-images/mine/2wf1) | Human BACE-1 in complex with 7-ethyl-N-((1S,2R)-2-hydroxy-3-(((3-(methyloxy)phenyl(methyl)amino)-1-(phenylmethyl)propyl)-1-methyl-3,4- dihydro-1H-(1,2,5)thiadiazepino(3,4,5-hi)indole-9-carboxamide 2,2- dioxide | Descriptor: | BETA-SECRETASE 1, N-{(1S,2R)-1-benzyl-2-hydroxy-3-[(3-methoxybenzyl)amino]propyl}-7-ethyl-1-methyl-3,4-dihydro-1H-[1,2,5]thiadiazepino[3,4,5-hi]indole-9-carboxamide 2,2-dioxide | Authors: | Charrier, N, Clarke, B, Demont, E, Dingwall, C, Dunsdon, R, Hawkins, J, Hubbard, J, Hussain, I, Maile, G, Matico, R, Mosley, J, Naylor, A, O'Brien, A, Redshaw, S, Rowland, P, Soleil, V, Smith, K.J, Sweitzer, S, Theobald, P, Vesey, D, Walter, D.S, Wayne, G. | Deposit date: | 2009-04-02 | Release date: | 2009-05-19 | Last modified: | 2019-05-15 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Second Generation of Bace-1 Inhibitors Part 2: Optimisation of the Non-Prime Side Substituent. Bioorg.Med.Chem.Lett., 19, 2009
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6NZN
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![BU of 6nzn by Molmil](/molmil-images/mine/6nzn) | Dimer-of-dimer amyloid fibril structure of glucagon | Descriptor: | Glucagon | Authors: | Gelenter, M.D, Smith, K.J, Liao, S.Y, Mandala, V.S, Dregni, A.J, Lamm, M.S, Tian, Y, Wei, X, Pochan, D.J, Tucker, T.J, Su, Y, Hong, M. | Deposit date: | 2019-02-14 | Release date: | 2019-06-05 | Last modified: | 2024-05-15 | Method: | SOLID-STATE NMR | Cite: | The peptide hormone glucagon forms amyloid fibrils with two coexisting beta-strand conformations. Nat.Struct.Mol.Biol., 26, 2019
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3SW8
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![BU of 3sw8 by Molmil](/molmil-images/mine/3sw8) | |
1E9K
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![BU of 1e9k by Molmil](/molmil-images/mine/1e9k) | The structure of the RACK1 interaction sites located within the unique N-terminal region of the cAMP-specific phosphodiesterase, PDE4D5. | Descriptor: | cAMP-specific 3',5'-cyclic phosphodiesterase 4D | Authors: | Bolger, G.B, Smith, K.J, McCahill, A, Hyde, E.I, Steele, M.R, Houslay, M.D. | Deposit date: | 2000-10-20 | Release date: | 2001-10-18 | Last modified: | 2024-05-15 | Method: | SOLUTION NMR | Cite: | 1H NMR structural and functional characterisation of a cAMP-specific phosphodiesterase-4D5 (PDE4D5) N-terminal region peptide that disrupts PDE4D5 interaction with the signalling scaffold proteins, beta-arrestin and RACK1. Cell. Signal., 19, 2007
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1AGE
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![BU of 1age by Molmil](/molmil-images/mine/1age) | ANTAGONIST HIV-1 GAG PEPTIDES INDUCE STRUCTURAL CHANGES IN HLA B8-HIV-1 GAG PEPTIDE (GGKKKYRL-7R MUTATION) | Descriptor: | B*0801, BETA-2 MICROGLOBULIN, HIV-1 GAG PEPTIDE (GGKKKYRL - 7R MUTATION) | Authors: | Reid, S.W, Mcadam, S, Smith, K.J, Klenerman, P, O'Callaghan, C.A, Harlos, K, Jakobsen, B.K, Mcmichael, A.J, Bell, J, Stuart, D.I, Jones, E.Y. | Deposit date: | 1997-03-24 | Release date: | 1997-06-16 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Antagonist HIV-1 Gag peptides induce structural changes in HLA B8. J.Exp.Med., 184, 1996
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1AGF
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![BU of 1agf by Molmil](/molmil-images/mine/1agf) | ANTAGONIST HIV-1 GAG PEPTIDES INDUCE STRUCTURAL CHANGES IN HLA B8-HIV-1 GAG PEPTIDE (GGKKRYKL-5R MUTATION) | Descriptor: | B*0801, BETA-2 MICROGLOBULIN, HIV-1 GAG PEPTIDE (GGKKRYKL - 5R MUTATION) | Authors: | Reid, S.W, Mcadam, S, Smith, K.J, Klenerman, P, O'Callaghan, C.A, Harlos, K, Jakobsen, B.K, Mcmichael, A.J, Bell, J, Stuart, D.I, Jones, E.Y. | Deposit date: | 1997-03-24 | Release date: | 1997-06-16 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Antagonist HIV-1 Gag peptides induce structural changes in HLA B8. J.Exp.Med., 184, 1996
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1AGD
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![BU of 1agd by Molmil](/molmil-images/mine/1agd) | ANTAGONIST HIV-1 GAG PEPTIDES INDUCE STRUCTURAL CHANGES IN HLA B8-HIV-1 GAG PEPTIDE (GGKKKYKL-INDEX PEPTIDE) | Descriptor: | B*0801, BETA-2 MICROGLOBULIN, HIV-1 GAG PEPTIDE (GGKKKYKL - INDEX PEPTIDE) | Authors: | Reid, S.W, Mcadam, S, Smith, K.J, Klenerman, P, O'Callaghan, C.A, Harlos, K, Jakobsen, B.K, Mcmichael, A.J, Bell, J, Stuart, D.I, Jones, E.Y. | Deposit date: | 1997-03-24 | Release date: | 1997-06-16 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Antagonist HIV-1 Gag peptides induce structural changes in HLA B8. J.Exp.Med., 184, 1996
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1B0R
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![BU of 1b0r by Molmil](/molmil-images/mine/1b0r) | CRYSTAL STRUCTURE OF HLA-A*0201 COMPLEXED WITH A PEPTIDE WITH THE CARBOXYL-TERMINAL GROUP SUBSTITUTED BY A METHYL GROUP | Descriptor: | PROTEIN (HLA-A*0201), PROTEIN (INFLUENZA MATRIX PEPTIDE) | Authors: | Bouvier, M, Guo, H, Smith, K.J, Wiley, D.C. | Deposit date: | 1998-11-12 | Release date: | 1999-11-25 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Crystal structures of HLA-A*0201 complexed with antigenic peptides with either the amino- or carboxyl-terminal group substituted by a methyl group. Proteins, 33, 1998
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1BD2
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![BU of 1bd2 by Molmil](/molmil-images/mine/1bd2) | COMPLEX BETWEEN HUMAN T-CELL RECEPTOR B7, VIRAL PEPTIDE (TAX) AND MHC CLASS I MOLECULE HLA-A 0201 | Descriptor: | BETA-2 MICROGLOBULIN, HLA-A 0201, T CELL RECEPTOR ALPHA, ... | Authors: | Ding, Y.-H, Smith, K.J, Garboczi, D.N, Utz, U, Biddison, W.E, Wiley, D.C. | Deposit date: | 1998-05-12 | Release date: | 1998-08-19 | Last modified: | 2023-08-02 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Two human T cell receptors bind in a similar diagonal mode to the HLA-A2/Tax peptide complex using different TCR amino acids. Immunity, 8, 1998
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1AGC
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![BU of 1agc by Molmil](/molmil-images/mine/1agc) | ANTAGONIST HIV-1 GAG PEPTIDES INDUCE STRUCTURAL CHANGES IN HLA B8-HIV-1 GAG PEPTIDE (GGKKKYQL-7Q MUTATION) | Descriptor: | B*0801, BETA-2 MICROGLOBULIN, HIV-1 GAG PEPTIDE (GGKKKYQL - 7Q MUTATION) | Authors: | Reid, S.W, Mcadam, S, Smith, K.J, Klenerman, P, O'Callaghan, C.A, Harlos, K, Jakobsen, B.K, Mcmichael, A.J, Bell, J, Stuart, D.I, Jones, E.Y. | Deposit date: | 1997-03-24 | Release date: | 1997-06-16 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Antagonist HIV-1 Gag peptides induce structural changes in HLA B8. J.Exp.Med., 184, 1996
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