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6XSY
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BU of 6xsy by Molmil
The external aldimine crystal structure of Salmonella typhimurium Tryptophan Synthase mutant beta-S377A with inhibitor 2-({[4-(trifluoromethoxy)phenyl]sulfonyl}amino)ethyl dihydrogen phosphate (F9F) at the alpha-site, Cesium ion at the metal coordination site, and (E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-serine (KOU) at the beta-site
Descriptor: (E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-serine, 1,2-ETHANEDIOL, 2-({[4-(TRIFLUOROMETHOXY)PHENYL]SULFONYL}AMINO)ETHYL DIHYDROGEN PHOSPHATE, ...
Authors:Hilario, E, Mueller, L.J, Dunn, M.F.
Deposit date:2020-07-16
Release date:2021-07-21
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:The external aldimine crystal structure of Salmonella typhimurium Tryptophan Synthase mutant beta-S377A with inhibitor 2-({[4-(trifluoromethoxy)phenyl]sulfonyl}amino)ethyl dihydrogen phosphate (F9F) at the alpha-site, Cesium ion at the metal coordination site, and (E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-serine (KOU) at the beta-site.
To be Published
3IRX
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BU of 3irx by Molmil
Crystal Structure of HIV-1 reverse transcriptase (RT) in complex with the Non-nucleoside RT Inhibitor (E)-S-Methyl 5-(1-(3,7-Dimethyl-2-oxo-2,3-dihydrobenzo[d]oxazol-5-yl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pent-1-enyl)-2-methoxy-3-methylbenzothioate.
Descriptor: (E)-S-Methyl 5-(1-(3,7-Dimethyl-2-oxo-2,3-dihydrobenzo[d]oxazol-5-yl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pent-1-enyl)-2-methoxy-3-methy lbenzothioate, Reverse transcriptase, Reverse transcriptase/ribonuclease H
Authors:Ho, W.C, Arnold, E.
Deposit date:2009-08-24
Release date:2010-04-07
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Crystal Structure of HIV-1 reverse transcriptase (RT) in complex with the alkenyldiarylmethane (ADAM) Non-nucleoside RT Inhibitor (E)-S-Methyl 5-(1-(3,7-Dimethyl-2-oxo-2,3-dihydrobenzo[d]oxazol-5-yl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pent-1-enyl)-2-methoxy-3-methylbenzothioate.
J.Med.Chem., 52, 2009
7NB9
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E. coli NfsA with nitrofurantoin
Descriptor: 1-[(~{E})-(5-nitrofuran-2-yl)methylideneamino]imidazolidine-2,4-dione, DIMETHYL SULFOXIDE, FLAVIN MONONUCLEOTIDE, ...
Authors:Day, M.D, Jarrom, D, Grainger, A.I, Parr, R.J, Hyde, E.I, White, S.A.
Deposit date:2021-01-25
Release date:2021-07-21
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.09 Å)
Cite:The structures of E. coli NfsA bound to the antibiotic nitrofurantoin; to 1,4-benzoquinone and to FMN.
Biochem.J., 478, 2021
6DZO
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BU of 6dzo by Molmil
Crystal structure of Salmonella typhimurium Tryptophan Synthase mutant beta-Q114A with 2-({[4-(trifluoromethoxy)phenyl]sulfonyl}amino)ethyl dihydrogen phosphate (F9F) at the alpha-site, Cesium ion at the metal coordination site, and (E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-serine at the beta-site
Descriptor: (E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-serine, 1,2-ETHANEDIOL, 2-({[4-(TRIFLUOROMETHOXY)PHENYL]SULFONYL}AMINO)ETHYL DIHYDROGEN PHOSPHATE, ...
Authors:Hilario, E, Dunn, M.F, Mueller, L.J, Fan, L.
Deposit date:2018-07-05
Release date:2019-07-10
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.64 Å)
Cite:Crystal structure of Salmonella typhimurium Tryptophan Synthase mutant beta-Q114A with 2-({[4-(trifluoromethoxy)phenyl]sulfonyl}amino)ethyl dihydrogen phosphate (F9F) at the alpha-site, Cesium ion at the metal coordination site, and (E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-serine at the beta-site
To be Published
6DZ4
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BU of 6dz4 by Molmil
Crystal structure of Salmonella typhimurium Tryptophan Synthase with sodium ion at the metal coordination site and (E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-serine at the beta-site
Descriptor: (E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-serine, CHLORIDE ION, DIMETHYL SULFOXIDE, ...
Authors:Hilario, E, Dunn, M.F, Mueller, L.J, Fan, L.
Deposit date:2018-07-02
Release date:2019-07-10
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:Crystal structure of Salmonella typhimurium Tryptophan Synthase with sodium ion at the metal coordination site and (E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-serine at the beta site
To be Published
5E4O
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BU of 5e4o by Molmil
Human transthyretin (TTR) complexed with (Z)-((3,4-Dichloro-phenyl)-methyleneaminooxy)-acetic acid
Descriptor: ({(Z)-[(3,4-dichlorophenyl)(phenyl)methylidene]amino}oxy)acetic acid, Transthyretin
Authors:Ciccone, L, Savko, M, Nencetti, S, Rossello, A, Orlandini, E, Stura, E.A.
Deposit date:2015-10-06
Release date:2016-03-23
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Synthesis and structural analysis of halogen substituted fibril formation inhibitors of Human Transthyretin (TTR).
J Enzyme Inhib Med Chem, 31, 2016
5ACC
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BU of 5acc by Molmil
A Novel Oral Selective Estrogen Receptor Down-regulator, AZD9496, drives Tumour Growth Inhibition in Estrogen Receptor positive and ESR1 Mutant Models
Descriptor: (E)-3-(3,5-DIFLUORO-4-((1R,3R)-2-(2-FLUORO-2- METHYLPROPYL)-3-METHYL-2,3,4,9-TETRAHYDRO-1H-PYRIDO(3,4-B)INDOL-1-YL)PHENYL)ACRYLIC ACID, ESTROGEN RECEPTOR
Authors:Norman, R.A, Weir, H.M, Bradbury, R.H, Lawson, M, Rabow, A.A, Buttar, D, Callis, R.J, Curwen, J.O, de Almeida, C, Ballard, P, Hulse, M, Donald, C.S, Feron, L.J.L, Gingell, H, Karoutchi, G, MacFaul, P, Moss, T, Pearson, S.E, Tonge, M, Davies, G, Walker, G.E, Wilson, Z, Rowlinson, R, Powell, S, Hemsley, P, Linney, E, Campbell, H, Ghazoui, Z, Sadler, C, Richmond, G, Pazolli, E, Mazzola, A.M, DCruz, C, De Savi, C.
Deposit date:2015-08-15
Release date:2015-12-16
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (1.88 Å)
Cite:Optimization of a Novel Binding Motif to (E)-3-(3,5-Difluoro-4-((1R,3R)-2-(2-Fluoro-2-Methylpropyl)-3-Methyl-2, 3,4,9-Tetrahydro-1H-Pyrido[3,4-B]Indol-1-Yl)Phenyl)Acrylic Acid (Azd9496), a Potent and Orally Bioavailable Selective Estrogen Receptor Downregulator and Antagonist.
J.Med.Chem., 58, 2015
5I72
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BU of 5i72 by Molmil
Crystal structure of the oligomeric form of the Lassa virus matrix protein Z
Descriptor: RING finger protein Z, ZINC ION
Authors:Hastie, K, Zandonatti, M, Liu, T, Li, S, Woods Jr, V, Saphire, E.O.
Deposit date:2016-02-16
Release date:2016-03-09
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Crystal Structure of the Oligomeric Form of Lassa Virus Matrix Protein Z.
J.Virol., 90, 2016
6GHN
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BU of 6ghn by Molmil
HLA-E*01:03 in complex with the Mtb44 peptide variant: Mtb44*P9-Phe.
Descriptor: ARG-LEU-PRO-ALA-LYS-ALA-PRO-LEU-PHE, Beta-2-microglobulin, HLA class I histocompatibility antigen, ...
Authors:Walters, L.C, Gillespie, G.M, McMichael, A.J, Rozbesky, D, Jones, E.Y, Harlos, K.
Deposit date:2018-05-08
Release date:2018-08-08
Last modified:2024-11-13
Method:X-RAY DIFFRACTION (2.542 Å)
Cite:Pathogen-derived HLA-E bound epitopes reveal broad primary anchor pocket tolerability and conformationally malleable peptide binding.
Nat Commun, 9, 2018
6AD9
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BU of 6ad9 by Molmil
Crystal Structure of PPARgamma Ligand Binding Domain in complex with dibenzooxepine derivative compound-9
Descriptor: 12-mer peptide from Peroxisome proliferator-activated receptor gamma coactivator 1-alpha, 3-[(1E)-1-{8-[(4-methyl-2-propyl-1H-benzimidazol-1-yl)methyl]dibenzo[b,e]oxepin-11(6H)-ylidene}ethyl]-1,2,4-oxadiazol-5(4H)-one, Peroxisome proliferator-activated receptor gamma
Authors:Takahashi, Y, Suzuki, M, Yamamoto, K, Saito, J.
Deposit date:2018-07-31
Release date:2018-11-14
Last modified:2024-03-27
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Development of Dihydrodibenzooxepine Peroxisome Proliferator-Activated Receptor (PPAR) Gamma Ligands of a Novel Binding Mode as Anticancer Agents: Effective Mimicry of Chiral Structures by Olefinic E/ Z-Isomers.
J. Med. Chem., 61, 2018
6RGS
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BU of 6rgs by Molmil
Crystal Structure of Phenylalanine Ammonia Lyase (PAL) from Petroselinum crispum bound to cinnamate
Descriptor: (E)-3-(4-methoxyphenyl)acrylic acid, Phenylalanine ammonia-lyase 1
Authors:Brem, J, Lang, P, Bencze, C.-L, Schofield, C.
Deposit date:2019-04-17
Release date:2019-09-04
Last modified:2024-11-13
Method:X-RAY DIFFRACTION (2.42001033 Å)
Cite:Mapping the Hydrophobic Substrate Binding Site of Phenylalanine Ammonia Lyase from Petroselinum crispum
Acs Catalysis, 2019
7CX2
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BU of 7cx2 by Molmil
Cryo-EM structure of the PGE2-bound EP2-Gs complex
Descriptor: (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxo-cyclopentyl]hept-5-enoic acid, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, ...
Authors:Qu, C, Mao, C, Xiao, P, Shen, Q, Zhong, Y, Yang, F, Shen, D, Tao, X, Zhang, H, Yan, X, Zhao, R, He, J, Guan, Y, Zhang, C, Hou, G, Zhang, P, Yu, X, Guan, Y, Sun, J, Zhang, Y.
Deposit date:2020-09-01
Release date:2021-05-05
Last modified:2024-11-06
Method:ELECTRON MICROSCOPY (2.8 Å)
Cite:Ligand recognition, unconventional activation, and G protein coupling of the prostaglandin E 2 receptor EP2 subtype.
Sci Adv, 7, 2021
4CJN
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BU of 4cjn by Molmil
Crystal structure of PBP2a from MRSA in complex with quinazolinone ligand
Descriptor: (E)-3-(2-(4-cyanostyryl)-4-oxoquinazolin-3(4H)-yl)benzoic acid, CADMIUM ION, CHLORIDE ION, ...
Authors:Bouley, R, Otero, L.H, Rojas-Altuve, A, Hermoso, J.A.
Deposit date:2013-12-21
Release date:2015-02-11
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.947 Å)
Cite:Discovery of Antibiotic (E)-3-(3-Carboxyphenyl)-2-(4-Cyanostyryl)Quinazolin-4(3H)-One.
J.Am.Chem.Soc., 137, 2015
4PHK
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BU of 4phk by Molmil
The Structural Basis of Differential Inhibition of Human Calpain by Indole and Phenyl alpha-Mercaptoacrylic Acids. The complex with (Z)-3-(4-chlorophenyl)-2-mercaptoacrylic acid
Descriptor: (Z)-3-(4-chlorophenyl)-2-mercaptoacrylic acid, CALCIUM ION, Calpain small subunit 1
Authors:Rizkallah, P.J, Allemann, R.K, Adams, S.E, Miller, D.J, Hallett, M.B, Robinson, E.
Deposit date:2014-05-06
Release date:2014-08-13
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:The structural basis of differential inhibition of human calpain by indole and phenyl alpha-mercaptoacrylic acids.
J.Struct.Biol., 187, 2014
1AIW
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BU of 1aiw by Molmil
NMR STRUCTURES OF THE CELLULOSE-BINDING DOMAIN OF THE ENDOGLUCANASE Z FROM ERWINIA CHRYSANTHEMI, 23 STRUCTURES
Descriptor: ENDOGLUCANASE Z
Authors:Brun, E, Moriaud, F, Gans, P, Blackledge, M.J, Barras, F, Marion, D.
Deposit date:1997-04-30
Release date:1998-05-06
Last modified:2024-11-20
Method:SOLUTION NMR
Cite:Solution structure of the cellulose-binding domain of the endoglucanase Z secreted by Erwinia chrysanthemi.
Biochemistry, 36, 1997
4UDU
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BU of 4udu by Molmil
Crystal structure of staphylococcal enterotoxin E in complex with a T cell receptor
Descriptor: ENTEROTOXIN TYPE E, PROTEIN TRBV7-9, T-CELL RECEPTOR BETA-2 CHAIN C REGION, ...
Authors:Rodstrom, K.E.J, Regenthal, P, Lindkvist-Petersson, K.
Deposit date:2014-12-11
Release date:2015-06-24
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Structure of Staphylococcal Enterotoxin E in Complex with Tcr Defines the Role of Tcr Loop Positioning in Superantigen Recognition.
Plos One, 10, 2015
6M4G
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BU of 6m4g by Molmil
Structural mechanism of nucleosome dynamics governed by human histone variants H2A.B and H2A.Z.2.2
Descriptor: DNA (93-MER), Histone H2A-Bbd type 2/3, Histone H2B type 2-E, ...
Authors:Zhou, M, Dai, L.C, Li, C.M, Shi, L.X, Huang, Y, Guo, Z.Q.
Deposit date:2020-03-06
Release date:2020-09-23
Last modified:2025-06-25
Method:ELECTRON MICROSCOPY (2.8 Å)
Cite:Structural basis of nucleosome dynamics modulation by histone variants H2A.B and H2A.Z.2.2.
Embo J., 40, 2021
6GGM
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BU of 6ggm by Molmil
HLA-E*01:03 in complex with the Mtb44 peptide variant: Mtb44*P2-Phe.
Descriptor: Beta-2-microglobulin, MHC class I antigen, Mtb44*P2-Phe peptide variant (ARG-PHE-PRO-ALA-LYS-ALA-PRO-LEU-LEU), ...
Authors:Walters, L.C, Gillespie, G.M, McMichael, A.J, Rozbesky, D, Jones, E.Y, Harlos, K.
Deposit date:2018-05-03
Release date:2018-08-08
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (2.734 Å)
Cite:Pathogen-derived HLA-E bound epitopes reveal broad primary anchor pocket tolerability and conformationally malleable peptide binding.
Nat Commun, 9, 2018
6GH4
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BU of 6gh4 by Molmil
HLA-E*01:03 in complex with the Mtb44 peptide variant: Mtb44*P2-Gln.
Descriptor: ARG-GLN-PRO-ALA-LYS-ALA-PRO-LEU-LEU, Beta-2-microglobulin, MHC class I antigen, ...
Authors:Walters, L.C, Gillespie, G.M, McMichael, A.J, Rozbesky, D, Jones, E.Y, Harlos, K.
Deposit date:2018-05-04
Release date:2018-08-08
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (2.16 Å)
Cite:Pathogen-derived HLA-E bound epitopes reveal broad primary anchor pocket tolerability and conformationally malleable peptide binding.
Nat Commun, 9, 2018
6GL1
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BU of 6gl1 by Molmil
HLA-E*01:03 in complex with the HIV epitope, RL9HIV
Descriptor: ARG-MET-TYR-SER-PRO-THR-SER-ILE-LEU, Beta-2-microglobulin, MHC class I antigen, ...
Authors:Walters, L.C, Gillespie, G.M, McMichael, A.J, Rozbesky, D, Jones, E.Y, Harlos, K.
Deposit date:2018-05-22
Release date:2018-08-08
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (2.623 Å)
Cite:Pathogen-derived HLA-E bound epitopes reveal broad primary anchor pocket tolerability and conformationally malleable peptide binding.
Nat Commun, 9, 2018
8DAX
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BU of 8dax by Molmil
New insights into the P186 flip and oligomeric state of Staphylococcus aureus exfoliative toxin E: implications for the exfoliative mechanism
Descriptor: Exfoliative toxin E
Authors:Gismene, C, Nascimento, A.F.Z, Hernandez-Gonzalez, J.E, Santisteban, A.R.N, de Moraes, F.R, Arni, R.K, Mariutti, R.B.
Deposit date:2022-06-14
Release date:2022-11-02
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.61 Å)
Cite:Staphylococcus aureus Exfoliative Toxin E, Oligomeric State and Flip of P186: Implications for Its Action Mechanism.
Int J Mol Sci, 23, 2022
9FHA
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BU of 9fha by Molmil
Human transthyretin (TTR) in complex with (E)-2-((((2-(trifluoromethyl)benzyl)oxy)imino)methyl)benzoic acid
Descriptor: 2-[(~{E})-[2-(trifluoromethyl)phenyl]methoxyiminomethyl]benzoic acid, Transthyretin
Authors:Ciccone, L, Shepard, W, Sirigu, S, Camodeca, C, Mazzoccchi, F, Fruchart, C, Nencetti, S, Orlandini, E.
Deposit date:2024-05-27
Release date:2025-06-11
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Human transthyretin (TTR) in complex with (E)-2-((((2-(trifluoromethyl)benzyl)oxy)imino)methyl)benzoic acid
To Be Published
6GH1
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BU of 6gh1 by Molmil
HLA-E*01:03 in complex with Mtb44
Descriptor: Beta-2-microglobulin, Enoyl-[acyl-carrier-protein] reductase [NADH], MHC class I antigen, ...
Authors:Walters, L.C, Gillespie, G.M, McMichael, A.J, Rozbesky, D, Jones, E.Y, Harlos, K.
Deposit date:2018-05-04
Release date:2018-08-08
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Pathogen-derived HLA-E bound epitopes reveal broad primary anchor pocket tolerability and conformationally malleable peptide binding.
Nat Commun, 9, 2018
9FF8
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BU of 9ff8 by Molmil
Human transthyretin (TTR) in complex with (E)-2-((((2-chlorobenzyl)oxy)imino)methyl)benzoic acid (Lic166)
Descriptor: 1,2-ETHANEDIOL, 2-[(2-chlorophenyl)methoxyiminomethyl]benzoic acid, GLYCEROL, ...
Authors:Ciccone, L, Shepard, W, Sirigu, S, Camodeca, C, Mazzoccchi, F, Fruchart, C, Nencetti, S, Orlandini, E.
Deposit date:2024-05-22
Release date:2025-06-04
Method:X-RAY DIFFRACTION (1.42 Å)
Cite:Human transthyretin (TTR) in complex with (E)-2-((((2-chlorobenzyl)oxy)imino)methyl)benzoic acid (Lic166)
To Be Published
8V5S
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BU of 8v5s by Molmil
VZV glycoprotein E C-terminal domain (cleaved) in complex with human Fab 5A2
Descriptor: 5A2 Fab Heavy Chain, 5A2 Fab Light Chain, Envelope glycoprotein E
Authors:Harshbarger, W, Malito, E.
Deposit date:2023-11-30
Release date:2024-10-09
Last modified:2024-11-13
Method:X-RAY DIFFRACTION (3.53 Å)
Cite:Structures of the Varicella Zoster Virus Glycoprotein E and Epitope Mapping of Vaccine-Elicited Antibodies.
Vaccines (Basel), 12, 2024

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数据于2025-07-09公开中

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