2BGE
 
 | | Structure-based design of Protein Tyrosine Phosphatase-1B Inhibitors | | Descriptor: | 1,2,5-THIADIAZOLIDIN-3-ONE-1,1-DIOXIDE, PROTEIN-TYROSINE PHOSPHATASE NON-RECEPTOR TYPE 1 | | Authors: | Black, E, Breed, J, Breeze, A.L, Embrey, K, Garcia, R, Gero, T.W, Godfrey, L, Kenny, P.W, Morley, A.D, Minshull, C.A, Pannifer, A.D, Read, J, Rees, A, Russell, D.J, Toader, D, Tucker, J. | | Deposit date: | 2004-12-21 | | Release date: | 2005-05-04 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structure-Based Design of Protein Tyrosine Phosphatase-1B Inhibitors
Bioorg.Med.Chem.Lett., 15, 2005
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2BGD
 | | Structure-based design of Protein Tyrosine Phosphatase-1B Inhibitors | | Descriptor: | 5-(4-METHOXYBIPHENYL-3-YL)-1,2,5-THIADIAZOLIDIN-3-ONE 1,1-DIOXIDE, CHLORIDE ION, PHOSPHATE ION, ... | | Authors: | Black, E, Breed, J, Breeze, A.L, Embrey, K, Garcia, R, Gero, T.W, Godfrey, L, Kenny, P.W, Morley, A.D, Minshull, C.A, Pannifer, A.D, Read, J, Rees, A, Russell, D.J, Toader, D, Tucker, J. | | Deposit date: | 2004-12-21 | | Release date: | 2005-05-04 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structure-Based Design of Protein Tyrosine Phosphatase-1B Inhibitors
Bioorg.Med.Chem.Lett., 15, 2005
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7AWR
 | | Structure of SARS-CoV-2 Main Protease bound to Tegafur | | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, TEGAFUR | | Authors: | Guenther, S, Reinke, P.Y.A, Oberthuer, D, Yefanov, O, Gelisio, L, Ginn, H, Lieske, J, Domaracky, M, Brehm, W, Rahmani Mashour, A, White, T.A, Knoska, J, Pena Esperanza, G, Koua, F, Tolstikova, A, Groessler, M, Fischer, P, Hennicke, V, Fleckenstein, H, Trost, F, Galchenkova, M, Gevorkov, Y, Li, C, Awel, S, Paulraj, L.X, Ullah, N, Falke, S, Alves Franca, B, Schwinzer, M, Brognaro, H, Werner, N, Perbandt, M, Tidow, H, Seychell, B, Beck, T, Meier, S, Doyle, J.J, Giseler, H, Melo, D, Lane, T.J, Dunkel, I, Peck, A, Saouane, S, Hakanpaeae, J, Meyer, J, Noei, H, Gribbon, P, Ellinger, B, Kuzikov, M, Wolf, M, Zhang, L, Ehrt, C, Pletzer-Zelgert, J, Wollenhaupt, J, Feiler, C, Weiss, M, Schulz, E.C, Mehrabi, P, Norton-Baker, B, Schmidt, C, Lorenzen, K, Schubert, R, Han, H, Chari, A, Fernandez Garcia, Y, Turk, D, Hilgenfeld, R, Rarey, M, Zaliani, A, Chapman, H.N, Pearson, A, Betzel, C, Meents, A. | | Deposit date: | 2020-11-09 | | Release date: | 2020-12-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.34 Å) | | Cite: | X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease.
Science, 372, 2021
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7AX6
 | | Structure of SARS-CoV-2 Main Protease bound to Glutathione isopropyl ester | | Descriptor: | (2~{S})-2-azanyl-5-oxidanylidene-5-[[(2~{S})-1-oxidanylidene-1-[(2-oxidanylidene-2-propan-2-yloxy-ethyl)amino]-3-sulfanyl-propan-2-yl]amino]pentanoic acid, 3C-like proteinase, DIMETHYL SULFOXIDE, ... | | Authors: | Guenther, S, Reinke, P.Y.A, Oberthuer, D, Yefanov, O, Gelisio, L, Ginn, H, Lieske, J, Domaracky, M, Brehm, W, Rahmani Mashour, A, White, T.A, Knoska, J, Pena Esperanza, G, Koua, F, Tolstikova, A, Groessler, M, Fischer, P, Hennicke, V, Fleckenstein, H, Trost, F, Galchenkova, M, Gevorkov, Y, Li, C, Awel, S, Paulraj, L.X, Ullah, N, Falke, S, Alves Franca, B, Schwinzer, M, Brognaro, H, Werner, N, Perbandt, M, Tidow, H, Seychell, B, Beck, T, Meier, S, Doyle, J.J, Giseler, H, Melo, D, Lane, T.J, Dunkel, I, Peck, A, Saouane, S, Hakanpaeae, J, Meyer, J, Noei, H, Gribbon, P, Ellinger, B, Kuzikov, M, Wolf, M, Zhang, L, Ehrt, C, Pletzer-Zelgert, J, Wollenhaupt, J, Feiler, C, Weiss, M, Schulz, E.C, Mehrabi, P, Norton-Baker, B, Schmidt, C, Lorenzen, K, Schubert, R, Han, H, Chari, A, Fernandez Garcia, Y, Turk, D, Hilgenfeld, R, Rarey, M, Zaliani, A, Chapman, H.N, Pearson, A, Betzel, C, Meents, A. | | Deposit date: | 2020-11-09 | | Release date: | 2020-12-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease.
Science, 372, 2021
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7AY7
 | | Structure of SARS-CoV-2 Main Protease bound to Isofloxythepin | | Descriptor: | 3C-like proteinase, 9-fluoranyl-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepine, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Guenther, S, Reinke, P.Y.A, Oberthuer, D, Yefanov, O, Gelisio, L, Ginn, H, Lieske, J, Domaracky, M, Brehm, W, Rahmani Mashour, A, White, T.A, Knoska, J, Pena Esperanza, G, Koua, F, Tolstikova, A, Groessler, M, Fischer, P, Hennicke, V, Fleckenstein, H, Trost, F, Galchenkova, M, Gevorkov, Y, Li, C, Awel, S, Paulraj, L.X, Ullah, N, Falke, S, Alves Franca, B, Schwinzer, M, Brognaro, H, Werner, N, Perbandt, M, Tidow, H, Seychell, B, Beck, T, Meier, S, Doyle, J.J, Giseler, H, Melo, D, Lane, T.J, Dunkel, I, Peck, A, Saouane, S, Hakanpaeae, J, Meyer, J, Noei, H, Gribbon, P, Ellinger, B, Kuzikov, M, Wolf, M, Zhang, L, Ehrt, C, Pletzer-Zelgert, J, Wollenhaupt, J, Feiler, C, Weiss, M, Schulz, E.C, Mehrabi, P, Norton-Baker, B, Schmidt, C, Lorenzen, K, Schubert, R, Han, H, Chari, A, Fernandez Garcia, Y, Turk, D, Hilgenfeld, R, Rarey, M, Zaliani, A, Chapman, H.N, Pearson, A, Betzel, C, Meents, A. | | Deposit date: | 2020-11-11 | | Release date: | 2020-12-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease.
Science, 372, 2021
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1J3S
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3CM1
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7AWS
 | | Structure of SARS-CoV-2 Main Protease bound to TH-302. | | Descriptor: | 3C-like proteinase, 5-[[(2-bromoethylamino)-(ethylamino)phosphoryl]oxymethyl]-1-methyl-~{N},~{N}-bis(oxidanyl)imidazol-2-amine, CHLORIDE ION, ... | | Authors: | Guenther, S, Reinke, P, Oberthuer, D, Yefanov, O, Gelisio, L, Ginn, H, Lieske, J, Domaracky, M, Brehm, W, Rahmani Mashour, A, White, T.A, Knoska, J, Pena Esperanza, G, Koua, F, Tolstikova, A, Groessler, M, Fischer, P, Hennicke, V, Fleckenstein, H, Trost, F, Galchenkova, M, Gevorkov, Y, Li, C, Awel, S, Paulraj, L.X, Ullah, N, Falke, S, Alves Franca, B, Schwinzer, M, Brognaro, H, Werner, N, Perbandt, M, Tidow, H, Seychell, B, Beck, T, Meier, S, Doyle, J.J, Giseler, H, Melo, D, Dunkel, I, Lane, T.J, Peck, A, Saouane, S, Hakanpaeae, J, Meyer, J, Noei, H, Gribbon, P, Ellinger, B, Kuzikov, M, Wolf, M, Zhang, L, Ehrt, C, Pletzer-Zelgert, J, Wollenhaupt, J, Feiler, C, Weiss, M, Schulz, E.C, Mehrabi, P, Norton-Baker, B, Schmidt, C, Lorenzen, K, Schubert, R, Han, H, Chari, A, Fernandez Garcia, Y, Turk, D, Hilgenfeld, R, Rarey, M, Zaliani, A, Chapman, H.N, Pearson, A, Betzel, C, Meents, A. | | Deposit date: | 2020-11-09 | | Release date: | 2020-12-02 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease.
Science, 372, 2021
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7AXM
 | | Structure of SARS-CoV-2 Main Protease bound to Pelitinib | | Descriptor: | (2E)-N-{4-[(3-chloro-4-fluorophenyl)amino]-3-cyano-7-ethoxyquinolin-6-yl}-4-(dimethylamino)but-2-enamide, 3C-like proteinase, DIMETHYL SULFOXIDE, ... | | Authors: | Guenther, S, Reinke, P.Y.A, Oberthuer, D, Yefanov, O, Gelisio, L, Ginn, H, Lieske, J, Domaracky, M, Brehm, W, Rahmani Mashour, A, White, T.A, Knoska, J, Pena Esperanza, G, Koua, F, Tolstikova, A, Groessler, M, Fischer, P, Hennicke, V, Fleckenstein, H, Trost, F, Galchenkova, M, Gevorkov, Y, Li, C, Awel, S, Paulraj, L.X, Ullah, N, Falke, S, Alves Franca, B, Schwinzer, M, Brognaro, H, Werner, N, Perbandt, M, Tidow, H, Seychell, B, Beck, T, Meier, S, Doyle, J.J, Giseler, H, Melo, D, Lane, T.J, Dunkel, I, Peck, A, Saouane, S, Hakanpaeae, J, Meyer, J, Noei, H, Gribbon, P, Ellinger, B, Kuzikov, M, Wolf, M, Zhang, L, Ehrt, C, Pletzer-Zelgert, J, Wollenhaupt, J, Feiler, C, Weiss, M, Schulz, E.C, Mehrabi, P, Norton-Baker, B, Schmidt, C, Lorenzen, K, Schubert, R, Han, H, Chari, A, Fernandez Garcia, Y, Turk, D, Hilgenfeld, R, Rarey, M, Zaliani, A, Chapman, H.N, Pearson, A, Betzel, C, Meents, A. | | Deposit date: | 2020-11-09 | | Release date: | 2020-12-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease.
Science, 372, 2021
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1S0Y
 | | The structure of trans-3-chloroacrylic acid dehalogenase, covalently inactivated by the mechanism-based inhibitor 3-bromopropiolate at 2.3 Angstrom resolution | | Descriptor: | MALONIC ACID, alpha-subunit of trans-3-chloroacrylic acid dehalogenase, beta-subunit of trans-3-chloroacrylic acid dehalogenase | | Authors: | de Jong, R.M, Brugman, W, Poelarends, G.J, Whitman, C.P, Dijkstra, B.W. | | Deposit date: | 2004-01-05 | | Release date: | 2004-02-24 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | The X-ray structure of trans-3-chloroacrylic acid dehalogenase reveals a novel hydration mechanism in the tautomerase superfamily
J.Biol.Chem., 279, 2004
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4AUX
 | | Tet repressor class D in complex with 9-nitrotetracycline | | Descriptor: | (4S,4aS,5aR,12aS)-4-(dimethylamino)-3,10,12,12a-tetrahydroxy-9-nitro-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide, CHLORIDE ION, MAGNESIUM ION, ... | | Authors: | Orth, P, Saenger, W, Hinrichs, W. | | Deposit date: | 2012-05-22 | | Release date: | 2012-05-30 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Tet Repressor Class D in Complex with 9-Nitrotetracycline and Magnesium
To be Published
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4BKP
 | | Crystal structure of human GDP-L-fucose synthase with bound NADP | | Descriptor: | 1,2-ETHANEDIOL, CITRATE ANION, GDP-L-FUCOSE SYNTHASE, ... | | Authors: | Vollmar, M, Shafqat, N, Rojkova, A, Krojer, T, Bradley, A, Raynor, J.W, Kavanagh, K, von Delft, F, Arrowsmith, C.H, Bountra, C, Edwards, A, Oppermann, U, Yue, W.W. | | Deposit date: | 2013-04-29 | | Release date: | 2013-06-12 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Crystal Structure of Human Gdp-L-Fucose Synthase with Bound Nadp
To be Published
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1SCU
 | | THE CRYSTAL STRUCTURE OF SUCCINYL-COA SYNTHETASE FROM ESCHERICHIA COLI AT 2.5 ANGSTROMS RESOLUTION | | Descriptor: | COENZYME A, SUCCINYL-COA SYNTHETASE, ALPHA SUBUNIT, ... | | Authors: | Wolodko, W.T, Fraser, M.E, James, M.N.G, Bridger, W.A. | | Deposit date: | 1993-11-18 | | Release date: | 1995-04-20 | | Last modified: | 2019-08-14 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | The crystal structure of succinyl-CoA synthetase from Escherichia coli at 2.5-A resolution.
J.Biol.Chem., 269, 1994
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3DHC
 | | 1.3 Angstrom Structure of N-Acyl Homoserine Lactone Hydrolase with the Product N-Hexanoyl-L-Homocysteine Bound to The catalytic Metal Center | | Descriptor: | GLYCEROL, N-Acyl Homoserine Lactone Hydrolase, N-hexanoyl-L-homocysteine, ... | | Authors: | Liu, D, Momb, J, Thomas, P.W, Moulin, A, Petsko, G.A, Fast, W, Ringe, D. | | Deposit date: | 2008-06-17 | | Release date: | 2008-07-29 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Mechanism of the quorum-quenching lactonase (AiiA) from Bacillus thuringiensis. 1. Product-bound structures.
Biochemistry, 47, 2008
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3MAO
 | | Crystal Structure of Human Methionine-R-Sulfoxide Reductase B1 (MsrB1) | | Descriptor: | FE (III) ION, MALONATE ION, Methionine-R-sulfoxide reductase B1, ... | | Authors: | Chaikuad, A, Shafqat, N, Yue, W.W, Savitsky, P, Krojer, T, Ugochukwu, E, Muniz, J.R.C, Pike, A.C.W, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Bountra, C, Oppermann, U, Structural Genomics Consortium (SGC) | | Deposit date: | 2010-03-24 | | Release date: | 2010-04-07 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | Crystal Structure of Human Methionine-R-Sulfoxide Reductase B1 (MsrB1)
To be Published
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7ZFM
 | | Engineered Protein Targeting the Zika Viral Envelope Fusion Loop | | Descriptor: | 1,2-ETHANEDIOL, ACETIC ACID, HEXAETHYLENE GLYCOL, ... | | Authors: | Athayde, D, Archer, M, Viana, I.F.T, Adan, W.C.S, Xavier, L.S.S, Lins, R.D. | | Deposit date: | 2022-04-01 | | Release date: | 2022-08-17 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.711 Å) | | Cite: | In Vitro Neutralisation of Zika Virus by an Engineered Protein Targeting the Viral Envelope Fusion Loop
SSRN, 2022
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3MQ7
 | | Crystal Structure of Ectodomain Mutant of BST-2/Tetherin/CD317 | | Descriptor: | Bone marrow stromal antigen 2, CALCIUM ION | | Authors: | Xiong, Y, Yang, H, Wang, J, Meng, W. | | Deposit date: | 2010-04-27 | | Release date: | 2010-10-27 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.28 Å) | | Cite: | Structural insight into the mechanisms of enveloped virus tethering by tetherin.
Proc.Natl.Acad.Sci.USA, 107, 2010
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3DHA
 | | An Ultral High Resolution Structure of N-Acyl Homoserine Lactone Hydrolase with the Product N-Hexanoyl-L-Homoserine Bound at An Alternative Site | | Descriptor: | GLYCEROL, N-Acyl Homoserine Lactone Hydrolase, N-hexanoyl-L-homoserine, ... | | Authors: | Liu, D, Momb, J, Thomas, P.W, Moulin, A, Petsko, G.A, Fast, W, Ringe, D. | | Deposit date: | 2008-06-17 | | Release date: | 2008-07-29 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (0.95 Å) | | Cite: | Mechanism of the quorum-quenching lactonase (AiiA) from Bacillus thuringiensis. 1. Product-bound structures.
Biochemistry, 47, 2008
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1ISC
 | | STRUCTURE-FUNCTION IN E. COLI IRON SUPEROXIDE DISMUTASE: COMPARISONS WITH THE MANGANESE ENZYME FROM T. THERMOPHILUS | | Descriptor: | AZIDE ION, FE (III) ION, IRON(III) SUPEROXIDE DISMUTASE | | Authors: | Lah, M.S, Dixon, M, Pattridge, K.A, Stallings, W.C, Fee, J.A, Ludwig, M.L. | | Deposit date: | 1994-07-12 | | Release date: | 1994-09-30 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structure-function in Escherichia coli iron superoxide dismutase: comparisons with the manganese enzyme from Thermus thermophilus.
Biochemistry, 34, 1995
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4TWD
 | | X-ray structure of a pentameric ligand gated ion channel from Erwinia chrysanthemi (ELIC) in complex with memantine | | Descriptor: | Cys-loop ligand-gated ion channel, Memantine | | Authors: | Ulens, C, Spurny, R, Thompson, A.J, Alqazzaz, M, Debaveye, S, Lu, H, Price, K, Villalgordo, J.M, Tresadern, G, Lynch, J.W, Lummis, S.C.R. | | Deposit date: | 2014-06-30 | | Release date: | 2014-09-24 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | The Prokaryote Ligand-Gated Ion Channel ELIC Captured in a Pore Blocker-Bound Conformation by the Alzheimer's Disease Drug Memantine.
Structure, 22, 2014
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1BWD
 | | INOSAMINE-PHOSPHATE AMIDINOTRANSFERASE STRB1 FROM STREPTOMYCES GRISEUS | | Descriptor: | PROTEIN (INOSAMINE-PHOSPHATE AMIDINOTRANSFERASE) | | Authors: | Fritsche, E, Bergner, A, Humm, A, Piepersberg, W, Huber, R. | | Deposit date: | 1998-09-23 | | Release date: | 1999-01-13 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Crystal structure of L-arginine:inosamine-phosphate amidinotransferase StrB1 from Streptomyces griseus: an enzyme involved in streptomycin biosynthesis.
Biochemistry, 37, 1998
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4TYB
 | | An Ligand-observed Mass Spectrometry-based Approach Integrated into the Fragment Based Lead Discovery Pipeline | | Descriptor: | (2R)-morpholin-4-yl(phenyl)ethanenitrile, Polyprotein | | Authors: | Shui, W, Yang, C, Lin, J, Chen, X, Qin, S, Chen, S. | | Deposit date: | 2014-07-08 | | Release date: | 2015-05-20 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.93 Å) | | Cite: | A ligand-observed mass spectrometry approach integrated into the fragment based lead discovery pipeline
Sci Rep, 5, 2015
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4U09
 | | Structure of Leptospira interrogans LRR protein LIC12759 | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Shepard, W, Saul, F.A, Haouz, A, Picardeau, M. | | Deposit date: | 2014-07-11 | | Release date: | 2015-06-03 | | Last modified: | 2015-06-17 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structural characterization of a novel subfamily of leucine-rich repeat proteins from the human pathogen Leptospira interrogans.
Acta Crystallogr.,Sect.D, 71, 2015
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4WI3
 | | Structural mapping of the human IgG1 binding site for FcRn: hu3S193 Fc mutation I253A | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-[2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-6)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, Ig gamma-1 chain C region | | Authors: | Farrugia, W, Burvenich, I.J.G, Scott, A.M, Ramsland, P.A. | | Deposit date: | 2014-09-25 | | Release date: | 2015-09-30 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.703 Å) | | Cite: | Structural and functional mapping of human IgG1 binding site for FcRn in vivo using human FcRn transgenic mice
To Be Published
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1J0X
 | | Crystal structure of the rabbit muscle glyceraldehyde-3-phosphate dehydrogenase (GAPDH) | | Descriptor: | NICOTINAMIDE-ADENINE-DINUCLEOTIDE, glyceraldehyde-3-phosphate dehydrogenase | | Authors: | Cowan-Jacob, S.W, Kaufmann, M, Anselmo, A.N, Stark, W, Grutter, M.G. | | Deposit date: | 2002-11-25 | | Release date: | 2003-12-09 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structure of rabbit-muscle glyceraldehyde-3-phosphate dehydrogenase.
Acta Crystallogr.,Sect.D, 59, 2003
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