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2Y7Z
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BU of 2y7z by Molmil
Structure and property based design of factor Xa inhibitors: pyrrolidin-2-ones with aminoindane and phenylpyrrolidine P4 motifs
Descriptor: 6-CHLORO-N-[(3S)-1-[(1S)-1-DIMETHYLAMINO-2,3-DIHYDRO-1H-INDEN-5-YL]-2-OXO-PYRROLIDIN-3-YL]NAPHTHALENE-2-SULFONAMIDE, ACTIVATED FACTOR XA HEAVY CHAIN, CALCIUM ION, ...
Authors:Young, R.J, Adams, C, Blows, M, Brown, D, Burns-Kurtis, C.L, Chaudry, L, Chan, C, Convery, M.A, Davies, D.E, Exall, A.M, Foster, G, Harling, J.D, Hortense, E, Irving, W.R, Irvine, S, Jackson, S, Kleanthous, S, Pateman, A.J, Patikis, A.N, Roethka, T.J, Senger, S, Stelman, G.J, Toomey, J.R, West, R.I, Whittaker, C, Zhou, P, Watson, N.S.
Deposit date:2011-02-02
Release date:2011-03-16
Last modified:2019-10-16
Method:X-RAY DIFFRACTION (1.84 Å)
Cite:Structure and Property Based Design of Factor Xa Inhibitors: Pyrrolidin-2-Ones with Aminoindane and Phenylpyrrolidine P4 Motifs.
Bioorg.Med.Chem.Lett., 21, 2011
2J94
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CRYSTAL STRUCTURE OF A HUMAN FACTOR XA INHIBITOR COMPLEX
Descriptor: 5-(5-CHLORO-2-THIENYL)-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-OXOETHYL]-2-OXOPYRROLIDIN-3-YL}-1H-1,2,4-TRIAZOLE-3-SULFONAMIDE, CALCIUM ION, COAGULATION FACTOR X
Authors:Chan, C, Borthwick, A.D, Brown, D, Campbell, M, Chaudry, L, Chung, C.W, Convery, M.A, Hamblin, J.N, Johnstone, L, Kelly, H.A, Kleanthous, S, Burns-Kurtis, C.L, Patikis, A, Patel, C, Pateman, A.J, Senger, S, Shah, G.P, Toomey, J.R, Watson, N.S, Weston, H.E, Whitworth, C, Young, R.J, Zhou, P.
Deposit date:2006-11-02
Release date:2007-03-20
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Factor Xa Inhibitors: S1 Binding Interactions of a Series of N-{(3S)-1-[(1S)-1-Methyl-2-Morpholin-4-Yl-2-Oxoethyl]-2-Oxopyrrolidin-3-Yl}Sulfonamides.
J.Med.Chem., 50, 2007
2Y82
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Structure and property based design of factor Xa inhibitors: pyrrolidin-2-ones with aminoindane and phenylpyrrolidine P4 motifs
Descriptor: 6-CHLORO-N-((3S)-2-OXO-1-{4-[(2S)-2-PYRROLIDINYL]PHENYL}-3-PYRROLIDINYL)-2-NAPHTHALENESULFONAMIDE, ACTIVATED FACTOR XA HEAVY CHAIN, CALCIUM ION, ...
Authors:Young, R.J, Adams, C, Blows, M, Brown, D, Burns-Kurtis, C.L, Chaudry, L, Chan, C, Convery, M.A, Davies, D.E, Exall, A.M, Foster, G, Harling, J.D, Hortense, E, Irving, W.R, Irvine, S, Jackson, S, Kleanthous, S, Pateman, A.J, Patikis, A.N, Roethka, T.J, Senger, S, Stelman, G.J, Toomey, J.R, West, R.I, Whittaker, C, Zhou, P, Watson, N.S.
Deposit date:2011-02-02
Release date:2011-03-16
Last modified:2019-10-16
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Structure and Property Based Design of Factor Xa Inhibitors: Pyrrolidin-2-Ones with Aminoindane and Phenylpyrrolidine P4 Motifs.
Bioorg.Med.Chem.Lett., 21, 2011
2Y81
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BU of 2y81 by Molmil
Structure and property based design of factor Xa inhibitors: pyrrolidin-2-ones with aminoindane and phenylpyrrolidine P4 motifs
Descriptor: 6-CHLORO-N-((3S)-2-OXO-1-{4-[(2R)-2--PYRROLIDINYL] PHENYL}-3-PYRROLIDINYL)-2-NAPHTHALENESULFONAMIDE, ACTIVATED FACTOR XA HEAVY CHAIN, CALCIUM ION, ...
Authors:Young, R.J, Adams, C, Blows, M, Brown, D, Burns-Kurtis, C.L, Chaudry, L, Chan, C, Convery, M.A, Davies, D.E, Exall, A.M, Foster, G, Harling, J.D, Hortense, E, Irving, W.R, Irvine, S, Jackson, S, Kleanthous, S, Pateman, A.J, Patikis, A.N, Roethka, T.J, Senger, S, Stelman, G.J, Toomey, J.R, West, R.I, Whittaker, C, Zhou, P, Watson, N.S.
Deposit date:2011-02-02
Release date:2011-03-16
Last modified:2019-10-16
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Structure and Property Based Design of Factor Xa Inhibitors: Pyrrolidin-2-Ones with Aminoindane and Phenylpyrrolidine P4 Motifs.
Bioorg.Med.Chem.Lett., 21, 2011
2Y80
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BU of 2y80 by Molmil
Structure and property based design of factor Xa inhibitors: pyrrolidin-2-ones with aminoindane and phenylpyrrolidine P4 motifs
Descriptor: 6-CHLORO-N-{(3S)-1-[(1S)-1-(DIMETHYLAMINO)-2,3-DIHYDRO-1H-INDEN-5-YL]-2-OXO-3-PYRROLIDINYL}-2-NAPHTHALENESULFONAMIDE, ACTIVATED FACTOR XA HEAVY CHAIN, CALCIUM ION, ...
Authors:Young, R.J, Adams, C, Blows, M, Brown, D, Burns-Kurtis, C.L, Chaudry, L, Chan, C, Convery, M.A, Davies, D.E, Exall, A.M, Foster, G, Harling, J.D, Hortense, E, Irving, W.R, Irvine, S, Jackson, S, Kleanthous, S, Pateman, A.J, Patikis, A.N, Roethka, T.J, Senger, S, Stelman, G.J, Toomey, J.R, West, R.I, Whittaker, C, Zhou, P, Watson, N.S.
Deposit date:2011-02-02
Release date:2011-03-16
Last modified:2019-10-16
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structure and Property Based Design of Factor Xa Inhibitors: Pyrrolidin-2-Ones with Aminoindane and Phenylpyrrolidine P4 Motifs.
Bioorg.Med.Chem.Lett., 21, 2011
2WYG
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BU of 2wyg by Molmil
Structure and property based design of factor Xa inhibitors: pyrrolidin-2-ones with monoaryl P4 motifs
Descriptor: (E)-2-(5-CHLOROTHIOPHEN-2-YL)-N-[(3S)-1-{4-[(1R)-1-(DIMETHYLAMINO)ETHYL]-2-FLUOROPHENYL}-2-OXOPYRROLIDIN-3-YL]ETHENESULFONAMIDE, ACTIVATED FACTOR XA HEAVY CHAIN, FACTOR X LIGHT CHAIN
Authors:Kleanthous, S, Borthwick, A.D, Brown, D, Burns-Kurtis, C.L, Campbell, M, Chaudry, L, Chan, C, Clarte, M, Convery, M.A, Harling, J.D, Hortense, E, Irving, W.R, Irvine, S, Pateman, A.J, Patikis, A, Pinto, I.L, Pollard, D.R, Roethka, T.J, Senger, S, Shah, G.P, Stelman, G.J, Toomey, J.R, Watson, N.S, Whittaker, C, Zhou, P, Young, R.J.
Deposit date:2009-11-16
Release date:2010-12-01
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.88 Å)
Cite:Structure and Property Based Design of Factor Xa Inhibitors: Pyrrolidin-2-Ones with Monoaryl P4 Motifs
Bioorg.Med.Chem.Lett., 20, 2010
2WYJ
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BU of 2wyj by Molmil
Structure and property based design of factor Xa inhibitors: pyrrolidin-2-ones with monoaryl P4 motifs
Descriptor: (E)-2-(5-CHLOROTHIOPHEN-2-YL)-N-[(3S)-1-{4-[(1S)-1-(DIMETHYLAMINO)ETHYL]-2-FLUOROPHENYL}-2-OXOPYRROLIDIN-3-YL]ETHENESULFONAMIDE, ACTIVATED FACTOR XA HEAVY CHAIN, FACTOR X LIGHT CHAIN
Authors:Kleanthous, S, Borthwick, A.D, Brown, D, Burns-Kurtis, C.L, Campbell, M, Chaudry, L, Chan, C, Clarte, M, Convery, M.A, Harling, J.D, Hortense, E, Irving, W.R, Irvine, S, Pateman, A.J, Patikis, A, Pinto, I.L, Pollard, D.R, Roethka, T.J, Senger, S, Shah, G.P, Stelman, G.J, Toomey, J.R, Watson, N.S, Whittaker, C, Zhou, P, Young, R.J.
Deposit date:2009-11-16
Release date:2010-12-01
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.38 Å)
Cite:Structure and Property Based Design of Factor Xa Inhibitors: Pyrrolidin-2-Ones with Monoaryl P4 Motifs
Bioorg.Med.Chem.Lett., 20, 2010
2QHC
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BU of 2qhc by Molmil
The Influence of I47A Mutation on Reduced Susceptibility to the Protease Inhibitor Lopinavir
Descriptor: BETA-MERCAPTOETHANOL, N-{1-BENZYL-4-[2-(2,6-DIMETHYL-PHENOXY)-ACETYLAMINO]-3-HYDROXY-5-PHENYL-PENTYL}-3-METHYL-2-(2-OXO-TETRAHYDRO-PYRIMIDIN-1-YL)-BUTYRAMIDE, PROTEASE RETROPEPSIN
Authors:Brynda, J, Saskova, K.G, Kozisek, M, Lepsik, M, Machala, L, Konvalinka, J.
Deposit date:2007-07-02
Release date:2008-07-22
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.802 Å)
Cite:Enzymatic and structural analysis of the I47A mutation contributing to the reduced susceptibility to HIV protease inhibitor lopinavir.
Protein Sci., 17, 2008
2Y6L
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BU of 2y6l by Molmil
Xylopentaose binding X-2 engineered mutated CBM4-2 Carbohydrate Binding Module from a Thermostable Rhodothermus marinus Xylanase
Descriptor: CALCIUM ION, XYLANASE, beta-D-xylopyranose-(1-4)-beta-D-xylopyranose-(1-4)-beta-D-xylopyranose-(1-4)-beta-D-xylopyranose-(1-4)-beta-D-xylopyranose
Authors:von Schantz, L, Hakansson, M, Logan, D.T, Walse, B, Osterlin, J, Nordberg-Karlsson, E, Ohlin, M.
Deposit date:2011-01-24
Release date:2012-03-07
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.28 Å)
Cite:Structural basis for carbohydrate-binding specificity--a comparative assessment of two engineered carbohydrate-binding modules.
Glycobiology, 22, 2012
1TZY
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BU of 1tzy by Molmil
Crystal Structure of the Core-Histone Octamer to 1.90 Angstrom Resolution
Descriptor: CHLORIDE ION, HISTONE H3, HISTONE H4-VI, ...
Authors:Wood, C.M, Nicholson, J.M, Chantalat, L, Reynolds, C.D, Lambert, S.J, Baldwin, J.P.
Deposit date:2004-07-12
Release date:2004-08-03
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:High-resolution structure of the native histone octamer.
Acta Crystallogr.,Sect.F, 61, 2005
1IZH
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BU of 1izh by Molmil
Inhibitor of HIV protease with unusual binding mode potently inhibiting multi-resistant protease mutants
Descriptor: proteinase, {(1S)-1-BENZYL-4-[3-CARBAMOYL-1-(1-CARBAMOYL-2-PHENYL-ETHYLCARBAMOYL)-(S)-PROPYLCARBAMOYL]-2-OXO-5-PHENYL-PENTYL}-CARBAMIC ACID TERT-BUTYL ESTER
Authors:Weber, J, Mesters, J.R, Lepsik, M, Prejdova, J, Svec, M, Sponarova, J, Mlcochova, P, Skalicka, K, Strisovsky, K, Uhlikova, T, Soucek, M, Machala, L, Stankova, M, Vondrasek, J, Klimkait, T, Kraeusslich, H.-G, Hilgenfeld, R, Konvalinka, J.
Deposit date:2002-10-02
Release date:2002-12-23
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Unusual Binding Mode of an HIV-1 Protease Inhibitor Explains its Potency against Multi-drug-resistant Virus Strains
J.MOL.BIOL., 324, 2002
1IZI
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BU of 1izi by Molmil
Inhibitor of HIV protease with unusual binding mode potently inhibiting multi-resistant protease mutants
Descriptor: CHLORIDE ION, proteinase, {(1S)-1-BENZYL-4-[3-CARBAMOYL-1-(1-CARBAMOYL-2-PHENYL-ETHYLCARBAMOYL)-(S)-PROPYLCARBAMOYL]-2-OXO-5-PHENYL-PENTYL}-CARBAMIC ACID TERT-BUTYL ESTER
Authors:Weber, J, Mesters, J.R, Lepsik, M, Prejdova, J, Svec, M, Sponarova, J, Mlcochova, P, Skalicka, K, Strisovsky, K, Uhlikova, T, Soucek, M, Machala, L, Stankova, M, Vondrasek, J, Klimkait, T, Kraeusslich, H.-G, Hilgenfeld, R, Konvalinka, J.
Deposit date:2002-10-02
Release date:2002-12-23
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Unusual Binding Mode of an HIV-1 Protease Inhibitor Explains its Potency against Multi-drug-resistant Virus Strains
J.MOL.BIOL., 324, 2002
2Y3I
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BU of 2y3i by Molmil
The structure of the fully closed conformation of human PGK in complex with L-ADP, 3PG and the TSA aluminium tetrafluoride
Descriptor: 3-PHOSPHOGLYCERIC ACID, CHLORIDE ION, L-ADENOSINE-5'-DIPHOSPHATE, ...
Authors:Bowler, M.W, Chaloin, L, Lionne, C.
Deposit date:2010-12-21
Release date:2011-04-27
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Interaction of Human 3-Phosphoglycerate Kinase with its Two Substrates: Is Substrate Antagonism a Kinetic Advantage?
J.Mol.Biol., 409, 2011
2YBE
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BU of 2ybe by Molmil
The structure of the fully closed conformation of human PGK in complex with L-ADP, 3PG and the TSA aluminium tetrafluoride at 2.0 A resolution
Descriptor: 3-PHOSPHOGLYCERIC ACID, CHLORIDE ION, L-ADENOSINE-5'-DIPHOSPHATE, ...
Authors:Bowler, M.W, Chaloin, L, Lionne, C.
Deposit date:2011-03-07
Release date:2011-04-27
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2 Å)
Cite:Interaction of Human 3-Phosphoglycerate Kinase with its Two Substrates: Is Substrate Antagonism a Kinetic Advantage?
J.Mol.Biol., 409, 2011
1S62
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BU of 1s62 by Molmil
Solution structure of the Escherichia coli TolA C-terminal domain
Descriptor: TolA protein
Authors:Deprez, C, Blanchard, L, Simorre, J.-P, Gavioli, M, Guerlesquin, F, Lazdunski, C, Lloubes, R, Marion, D.
Deposit date:2004-01-22
Release date:2005-02-15
Last modified:2022-03-02
Method:SOLUTION NMR
Cite:Solution structure of the E.coli TolA C-terminal domain reveals conformational changes upon binding to the phage g3p N-terminal domain.
J.Mol.Biol., 346, 2005
2Y6J
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BU of 2y6j by Molmil
X-2 engineered mutated CBM4-2 Carbohydrate Binding Module from a Thermostable Rhodothermus marinus Xylanase
Descriptor: CALCIUM ION, XYLANASE
Authors:von Schantz, L, Hakansson, M, Logan, D.T, Walse, B, Osterlin, J, Nordberg-Karlsson, E, Ohlin, M.
Deposit date:2011-01-24
Release date:2012-03-07
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Structural basis for carbohydrate-binding specificity--a comparative assessment of two engineered carbohydrate-binding modules.
Glycobiology, 22, 2012
2ZGV
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BU of 2zgv by Molmil
Crystal Structure of human phosphoglycerate kinase bound to D-ADP
Descriptor: ADENOSINE-5'-DIPHOSPHATE, Phosphoglycerate kinase 1
Authors:Arold, S.T, Gondeau, C, Lionne, C, Chaloin, L.
Deposit date:2008-01-26
Release date:2008-07-01
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2 Å)
Cite:Molecular basis for the lack of enantioselectivity of human 3-phosphoglycerate kinase
Nucleic Acids Res., 36, 2008
2Z54
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BU of 2z54 by Molmil
The Influence of I47A Mutation on Reduced Susceptibility to the Protease Inhibitor Lopinavir
Descriptor: BETA-MERCAPTOETHANOL, HIV-1 Protease, N-{1-BENZYL-4-[2-(2,6-DIMETHYL-PHENOXY)-ACETYLAMINO]-3-HYDROXY-5-PHENYL-PENTYL}-3-METHYL-2-(2-OXO-TETRAHYDRO-PYRIMIDIN-1-YL)-BUTYRAMIDE
Authors:Brynda, J, Klara, S, Kozisek, M, Lepsik, M, Machala, L, Konvalinka, J.
Deposit date:2007-06-28
Release date:2008-07-01
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2.31 Å)
Cite:Enzymatic and structural analysis of the I47A mutation contributing to the reduced susceptibility to HIV protease inhibitor lopinavir.
Protein Sci., 17, 2008
2Y6K
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BU of 2y6k by Molmil
Xylotetraose bound to X-2 engineered mutated CBM4-2 Carbohydrate Binding Module from a Thermostable Rhodothermus marinus Xylanase
Descriptor: CALCIUM ION, CITRIC ACID, XYLANASE, ...
Authors:von Schantz, L, Hakansson, M, Logan, D.T, Walse, B, Osterlin, J, Nordberg-Karlsson, E, Ohlin, M.
Deposit date:2011-01-24
Release date:2012-03-07
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.36 Å)
Cite:Structural basis for carbohydrate-binding specificity--a comparative assessment of two engineered carbohydrate-binding modules.
Glycobiology, 22, 2012
2Y6G
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BU of 2y6g by Molmil
Cellopentaose binding mutated (X-2 L110F) CBM4-2 Carbohydrate Binding Module from a Thermostable Rhodothermus marinus Xylanase
Descriptor: CALCIUM ION, XYLANASE, beta-D-glucopyranose-(1-4)-beta-D-glucopyranose-(1-4)-beta-D-glucopyranose
Authors:von Schantz, L, Hakansson, M, Logan, D.T, Walse, B, Osterlin, J, Nordberg-Karlsson, E, Ohlin, M.
Deposit date:2011-01-21
Release date:2012-03-07
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:Structural basis for carbohydrate-binding specificity--a comparative assessment of two engineered carbohydrate-binding modules.
Glycobiology, 22, 2012
1IGN
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BU of 1ign by Molmil
DNA-BINDING DOMAIN OF RAP1 IN COMPLEX WITH TELOMERIC DNA SITE
Descriptor: DNA (5'-D(*CP*CP*GP*CP*AP*CP*AP*CP*CP*CP*AP*CP*AP*CP*AP*CP*C P*AP*G)-3'), DNA (5'-D(*CP*CP*TP*GP*GP*TP*GP*TP*GP*TP*GP*GP*GP*TP*GP*TP*G P*CP*G)-3'), PROTEIN (RAP1)
Authors:Koenig, P, Giraldo, R, Chapman, L, Rhodes, D.
Deposit date:1996-02-29
Release date:1997-01-27
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:The crystal structure of the DNA-binding domain of yeast RAP1 in complex with telomeric DNA.
Cell(Cambridge,Mass.), 85, 1996
1Y08
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BU of 1y08 by Molmil
Structure of the Streptococcal Endopeptidase IdeS, a Novel Cysteine Proteinase with Strict Specificity for IgG
Descriptor: SULFATE ION, hypothetical protein SPy0861
Authors:Wenig, K, Chatwell, L, von Pawel-Rammingen, U, Bjoerck, L, Huber, R, Sondermann, P.
Deposit date:2004-11-15
Release date:2004-12-21
Last modified:2024-05-29
Method:X-RAY DIFFRACTION (1.93 Å)
Cite:Structure of the streptococcal endopeptidase IdeS, a cysteine proteinase with strict specificity for IgG
Proc.Natl.Acad.Sci.Usa, 101, 2004
2Y6H
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X-2 L110F CBM4-2 Carbohydrate Binding Module from a Thermostable Rhodothermus marinus Xylanase
Descriptor: CALCIUM ION, XYLANASE
Authors:von Schantz, L, Hakansson, M, Logan, D.T, Walse, B, Osterlin, J, Nordberg-Karlsson, E, Ohlin, M.
Deposit date:2011-01-21
Release date:2012-03-07
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (1.08 Å)
Cite:Structural basis for carbohydrate-binding specificity--a comparative assessment of two engineered carbohydrate-binding modules.
Glycobiology, 22, 2012
1EEH
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BU of 1eeh by Molmil
UDP-N-ACETYLMURAMOYL-L-ALANINE:D-GLUTAMATE LIGASE
Descriptor: UDP-N-ACETYLMURAMOYL-L-ALANINE:D-GLUTAMATE LIGASE, URIDINE-5'-DIPHOSPHATE-N-ACETYLMURAMOYL-L-ALANINE
Authors:Bertrand, J.A, Fanchon, E, Martin, L, Chantalat, L, Auger, G, Blanot, D, van Heijenoort, J, Dideberg, O.
Deposit date:2000-01-31
Release date:2001-01-17
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:"Open" structures of MurD: domain movements and structural similarities with folylpolyglutamate synthetase.
J.Mol.Biol., 301, 2000
3C39
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BU of 3c39 by Molmil
Crystal Structure of human phosphoglycerate kinase bound to 3-phosphoglycerate
Descriptor: 3-PHOSPHOGLYCERIC ACID, Phosphoglycerate kinase 1
Authors:Arold, S.T, Gondeau, C, Lionne, C, Chaloin, L.
Deposit date:2008-01-28
Release date:2008-07-01
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Molecular basis for the lack of enantioselectivity of human 3-phosphoglycerate kinase
Nucleic Acids Res., 36, 2008

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