2QDY
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![BU of 2qdy by Molmil](/molmil-images/mine/2qdy) | Crystal Structure of Fe-type NHase from Rhodococcus erythropolis AJ270 | Descriptor: | 2-METHYLPROPAN-1-AMINE, CHLORIDE ION, FE (III) ION, ... | Authors: | Song, L, Shi, J, Xue, Z, Wang, M.-X, Qian, S. | Deposit date: | 2007-06-22 | Release date: | 2008-05-13 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | High resolution X-ray molecular structure of the nitrile hydratase from Rhodococcus erythropolis AJ270 reveals posttranslational oxidation of two cysteines into sulfinic acids and a novel biocatalytic nitrile hydration mechanism Biochem.Biophys.Res.Commun., 362, 2007
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7AHL
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![BU of 7ahl by Molmil](/molmil-images/mine/7ahl) | ALPHA-HEMOLYSIN FROM STAPHYLOCOCCUS AUREUS | Descriptor: | ALPHA-HEMOLYSIN | Authors: | Song, L, Hobaugh, M, Shustak, C, Cheley, S, Bayley, H, Gouaux, J.E. | Deposit date: | 1996-12-02 | Release date: | 1998-01-14 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | Structure of staphylococcal alpha-hemolysin, a heptameric transmembrane pore. Science, 274, 1996
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5YHE
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![BU of 5yhe by Molmil](/molmil-images/mine/5yhe) | The crystal structure of Staphylococcus aureus CntA in complex with staphylopine and cobalt | Descriptor: | (2~{S})-4-[[(2~{R})-3-(1~{H}-imidazol-4-yl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-2-[[(2~{S})-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]butanoic acid, ACETATE ION, CHLORIDE ION, ... | Authors: | Song, L, Ji, Q. | Deposit date: | 2017-09-28 | Release date: | 2018-03-28 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.465 Å) | Cite: | Mechanistic insights into staphylopine-mediated metal acquisition Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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5YH5
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![BU of 5yh5 by Molmil](/molmil-images/mine/5yh5) | The crystal structure of Staphylococcus aureus CntA in apo form | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, Nickel ABC transporter substrate-binding protein | Authors: | Song, L, Ji, Q. | Deposit date: | 2017-09-27 | Release date: | 2018-03-28 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Mechanistic insights into staphylopine-mediated metal acquisition Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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5AC3
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![BU of 5ac3 by Molmil](/molmil-images/mine/5ac3) | Crystal structure of PAM12A | Descriptor: | ACETIC ACID, CADMIUM ION, PEPTIDE AMIDASE | Authors: | Wu, B, Wijma, H.J, Song, L, Rozeboom, H.J, Poloni, C, Tian, Y, Arif, M.I, Nuijens, T, Quadflieg, P.J.L.M, Szymanski, W, Feringa, B.L, Janssen, D.B. | Deposit date: | 2015-08-11 | Release date: | 2016-07-20 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Versatile Peptide C-Terminal Functionalization Via a Computationally Peptide Amidase Acs Catalysis, 2016
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5INI
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![BU of 5ini by Molmil](/molmil-images/mine/5ini) | Structural basis for acyl-CoA carboxylase-mediated assembly of unusual polyketide synthase extender units incorporated into the stambomycin antibiotics | Descriptor: | HEXANOYL-COENZYME A, Putative carboxyl transferase | Authors: | Valentic, T.R, Ray, L, Miyazawa, T, Withall, D.M, Song, L, Milligan, J.C, Osada, H, Tsai, S.C, Challis, G.L. | Deposit date: | 2016-03-07 | Release date: | 2016-12-28 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.85 Å) | Cite: | A crotonyl-CoA reductase-carboxylase independent pathway for assembly of unusual alkylmalonyl-CoA polyketide synthase extender units. Nat Commun, 7, 2016
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8B56
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![BU of 8b56 by Molmil](/molmil-images/mine/8b56) | Crystal structure of SARS-CoV-2 main protease (MPro) in complex with the inhibitor GD-9 | Descriptor: | (2~{S})-4-(2-chloranylethanoyl)-1-(3,4-dichlorophenyl)-~{N}-(thiophen-2-ylmethyl)piperazine-2-carboxamide, 3C-like proteinase nsp5, BROMIDE ION, ... | Authors: | Straeter, N, Muller, C.E, Claff, T, Sylvester, K, Weisse, R, Gao, S, Song, L, Liu, X, Zhan, P. | Deposit date: | 2022-09-21 | Release date: | 2023-08-09 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.823 Å) | Cite: | Discovery and Crystallographic Studies of Nonpeptidic Piperazine Derivatives as Covalent SARS-CoV-2 Main Protease Inhibitors. J.Med.Chem., 65, 2022
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3DCV
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![BU of 3dcv by Molmil](/molmil-images/mine/3dcv) | Crystal structure of human Pim1 kinase complexed with 4-(4-hydroxy-3-methyl-phenyl)-6-phenylpyrimidin-2(1H)-one | Descriptor: | 4-(4-hydroxy-3-methylphenyl)-6-phenylpyrimidin-2(5H)-one, Proto-oncogene serine/threonine-protein kinase Pim-1 | Authors: | Bellamacina, C.R, Shafer, C.M, Lindvall, M, Gesner, T.G, Yabannavar, A, Weiping, J, Song, L, Walter, A. | Deposit date: | 2008-06-04 | Release date: | 2008-08-19 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | 4-(1H-indazol-5-yl)-6-phenylpyrimidin-2(1H)-one analogs as potent CDC7 inhibitors. Bioorg.Med.Chem.Lett., 18, 2008
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2W04
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![BU of 2w04 by Molmil](/molmil-images/mine/2w04) | Co-complex Structure of Achromobactin Synthetase Protein D (AcsD) with citrate in ATP binding site from Pectobacterium Chrysanthemi | Descriptor: | ACSD, CITRATE ANION | Authors: | Schmelz, S, McMahon, S.A, Kadi, N, Song, L, Oves-Costales, D, Oke, M, Liu, H, Johnson, K.A, Carter, L, White, M.F, Challis, G.L, Naismith, J.H. | Deposit date: | 2008-08-08 | Release date: | 2009-01-13 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Acsd Catalyzes Enantioselective Citrate Desymmetrization in Siderophore Biosynthesis Nat.Chem.Biol., 5, 2009
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5NR7
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![BU of 5nr7 by Molmil](/molmil-images/mine/5nr7) | Mtb TMK crystal structure in complex with compound 43 | Descriptor: | 1-[1-[[4-(3-chloranylphenoxy)quinolin-2-yl]methyl]piperidin-4-yl]-5-methyl-pyrimidine-2,4-dione, CHLORIDE ION, Thymidylate kinase | Authors: | Merceron, R, Song, L, Munier-Lehmann, H, Van Calenbergh, S, Savvides, S. | Deposit date: | 2017-04-22 | Release date: | 2018-03-21 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Structure Guided Lead Generation toward Nonchiral M. tuberculosis Thymidylate Kinase Inhibitors. J. Med. Chem., 61, 2018
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5NQ5
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![BU of 5nq5 by Molmil](/molmil-images/mine/5nq5) | Mtb TMK crystal structure in complex with compound 1 | Descriptor: | 5-methyl-1-[(3~{S})-1-[(3-phenoxyphenyl)methyl]piperidin-3-yl]pyrimidine-2,4-dione, Thymidylate kinase | Authors: | Merceron, R, Song, L, Munier-Lehmann, H, Van Calenbergh, S, Savvides, S. | Deposit date: | 2017-04-19 | Release date: | 2018-03-21 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.85 Å) | Cite: | Structure Guided Lead Generation toward Nonchiral M. tuberculosis Thymidylate Kinase Inhibitors. J. Med. Chem., 61, 2018
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2W02
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![BU of 2w02 by Molmil](/molmil-images/mine/2w02) | Co-complex Structure of Achromobactin Synthetase Protein D (AcsD) with ATP from Pectobacterium Chrysanthemi | Descriptor: | ACSD, ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, ... | Authors: | Schmelz, S, McMahon, S.A, Kadi, N, Song, L, Oves-Costales, D, Oke, M, Liu, H, Johnson, K.A, Carter, L, White, M.F, Challis, G.L, Naismith, J.H. | Deposit date: | 2008-08-08 | Release date: | 2009-01-13 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | AcsD catalyzes enantioselective citrate desymmetrization in siderophore biosynthesis. Nat. Chem. Biol., 5, 2009
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2W03
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![BU of 2w03 by Molmil](/molmil-images/mine/2w03) | Co-complex Structure of Achromobactin Synthetase Protein D (AcsD) with adenosine, sulfate and citrate from Pectobacterium Chrysanthemi | Descriptor: | ACSD, ADENOSINE, CITRIC ACID, ... | Authors: | Schmelz, S, McMahon, S.A, Kadi, N, Song, L, Oves-Costales, D, Oke, M, Liu, H, Johnson, K.A, Carter, L, White, M.F, Challis, G.L, Naismith, J.H. | Deposit date: | 2008-08-08 | Release date: | 2009-01-13 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.95 Å) | Cite: | Acsd Catalyzes Enantioselective Citrate Desymmetrization in Siderophore Biosynthesis Nat.Chem.Biol., 5, 2009
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6AVJ
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![BU of 6avj by Molmil](/molmil-images/mine/6avj) | Crystal structure of human Mitochondrial inner NEET protein (MiNT)/CISD3 | Descriptor: | CDGSH iron-sulfur domain-containing protein 3, mitochondrial, FE2/S2 (INORGANIC) CLUSTER | Authors: | Lipper, C.H, Karmi, O, Sohn, Y.S, Darash-Yahana, M, Lammert, H, Song, L, Liu, A, Mittler, R, Nechushtai, R, Onuchic, J.N, Jennings, P.A. | Deposit date: | 2017-09-02 | Release date: | 2017-12-20 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structure of the human monomeric NEET protein MiNT and its role in regulating iron and reactive oxygen species in cancer cells. Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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5NRN
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![BU of 5nrn by Molmil](/molmil-images/mine/5nrn) | Mtb TMK crystal structure in complex with compound 3 | Descriptor: | 5-methyl-1-[1-[(6-phenoxypyridin-2-yl)methyl]piperidin-4-yl]pyrimidine-2,4-dione, CHLORIDE ION, Thymidylate kinase | Authors: | Merceron, R, Song, L, Munier-Lehmann, H, Van Calenbergh, S, Savvides, S. | Deposit date: | 2017-04-25 | Release date: | 2018-08-08 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Mtb TMK crystal structure in complex with compound LS3080 To Be Published
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8Q71
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![BU of 8q71 by Molmil](/molmil-images/mine/8q71) | Crystal structure of SARS-CoV-2 main protease (MPro) in complex with the inhibitor GC-67 | Descriptor: | (2~{S})-1-(3,4-dichlorophenyl)-4-(4-methoxypyridin-3-yl)carbonyl-~{N}-(thiophen-2-ylmethyl)piperazine-2-carboxamide, 3C-like proteinase nsp5 | Authors: | Strater, N, Muller, C.E, Sylvester, K, Weisse, R.H, Useini, A, Gao, S, Song, L, Liu, Z, Zhan, P. | Deposit date: | 2023-08-15 | Release date: | 2023-12-06 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.322 Å) | Cite: | Design, Synthesis, and Biological Evaluation of Trisubstituted Piperazine Derivatives as Noncovalent Severe Acute Respiratory Syndrome Coronavirus 2 Main Protease Inhibitors with Improved Antiviral Activity and Favorable Druggability. J.Med.Chem., 66, 2023
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5NRQ
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![BU of 5nrq by Molmil](/molmil-images/mine/5nrq) | Mtb TMK crystal structure in complex with compound 33 | Descriptor: | 1-[1-[[5-(3-chloranylphenoxy)pyridin-3-yl]methyl]piperidin-4-yl]-5-methyl-pyrimidine-2,4-dione, CHLORIDE ION, Thymidylate kinase | Authors: | Merceron, R, Song, L, Munier-Lehmann, H, Van Calenbergh, S, Savvides, S. | Deposit date: | 2017-04-25 | Release date: | 2018-08-08 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Mtb TMK crystal structure in complex with compound LS3112 To Be Published
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3L9I
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![BU of 3l9i by Molmil](/molmil-images/mine/3l9i) | Myosin VI nucleotide-free (mdinsert2) L310G mutant crystal structure | Descriptor: | ACETATE ION, CALCIUM ION, Calmodulin, ... | Authors: | Pylypenko, O, Song, L, Sweeney, L.H, Houdusse, A. | Deposit date: | 2010-01-05 | Release date: | 2010-12-08 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Role of insert i of myosin VI in modulating nucleotide affinity To be Published
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5ING
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![BU of 5ing by Molmil](/molmil-images/mine/5ing) | A crotonyl-CoA reductase-carboxylase independent pathway for assembly of unusual alkylmalonyl-CoA polyketide synthase extender unit | Descriptor: | Putative carboxyl transferase | Authors: | Valentic, T.R, Ray, L, Miyazawa, T, Song, L, Withall, D.M, Milligan, J.C, Takahashi, S, Osada, H, Tsai, S.C, Challis, G.L. | Deposit date: | 2016-03-07 | Release date: | 2016-12-28 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | A crotonyl-CoA reductase-carboxylase independent pathway for assembly of unusual alkylmalonyl-CoA polyketide synthase extender units. Nat Commun, 7, 2016
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5INF
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![BU of 5inf by Molmil](/molmil-images/mine/5inf) | Structural basis for acyl-CoA carboxylase-mediated assembly of unusual polyketide synthase extender units incorporated into the stambomycin antibiotics | Descriptor: | Carboxyl transferase, HEXANOYL-COENZYME A | Authors: | Valentic, T.R, Ray, L, Miyazawa, T, Withall, D.M, Song, L, Osada, H, Tsai, S.C, Challis, G.L. | Deposit date: | 2016-03-07 | Release date: | 2016-12-28 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.751 Å) | Cite: | A crotonyl-CoA reductase-carboxylase independent pathway for assembly of unusual alkylmalonyl-CoA polyketide synthase extender units. Nat Commun, 7, 2016
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2ME4
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![BU of 2me4 by Molmil](/molmil-images/mine/2me4) | HIV-1 gp41 clade C Membrane Proximal External Region peptide in DPC micelle | Descriptor: | Envelope glycoprotein gp160 | Authors: | Sun, Z.J, Wagner, G, Reinherz, E.L, Kim, M, Song, L, Choi, J, Cheng, Y, Chowdhury, B, Bellot, G, Shih, W. | Deposit date: | 2013-09-20 | Release date: | 2013-10-09 | Last modified: | 2024-05-15 | Method: | SOLUTION NMR | Cite: | Disruption of Helix-Capping Residues 671 and 674 Reveals a Role in HIV-1 Entry for a Specialized Hinge Segment of the Membrane Proximal External Region of gp41. J.Mol.Biol., 426, 2014
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2ME1
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![BU of 2me1 by Molmil](/molmil-images/mine/2me1) | HIV-1 gp41 clade B double alanine mutant Membrane Proximal External Region peptide in DPC micelle | Descriptor: | Gp41 | Authors: | Sun, Z.J, Wagner, G, Reinherz, E.L, Kim, M, Song, L, Choi, J, Cheng, Y, Chowdhury, B, Bellot, G, Shih, W. | Deposit date: | 2013-09-20 | Release date: | 2013-10-09 | Last modified: | 2024-05-15 | Method: | SOLUTION NMR | Cite: | Disruption of Helix-Capping Residues 671 and 674 Reveals a Role in HIV-1 Entry for a Specialized Hinge Segment of the Membrane Proximal External Region of gp41. J.Mol.Biol., 426, 2014
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2MC7
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![BU of 2mc7 by Molmil](/molmil-images/mine/2mc7) | Structure of Salmonella MgtR | Descriptor: | Regulatory peptide | Authors: | Jean-Francois, F, Dai, J, Yu, L, Myrick, A, Rubin, E, Fajer, P, Song, L, Zhou, H, Cross, T. | Deposit date: | 2013-08-15 | Release date: | 2013-10-30 | Last modified: | 2024-05-01 | Method: | SOLID-STATE NMR | Cite: | Binding of MgtR, a Salmonella Transmembrane Regulatory Peptide, to MgtC, a Mycobacterium tuberculosis Virulence Factor: A Structural Study. J.Mol.Biol., 426, 2014
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2ME2
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![BU of 2me2 by Molmil](/molmil-images/mine/2me2) | HIV-1 gp41 clade C Membrane Proximal External Region peptide in DPC micelle | Descriptor: | Envelope glycoprotein gp160 | Authors: | Sun, Z.J, Wagner, G, Reinherz, E.L, Kim, M, Song, L, Choi, J, Cheng, Y, Chowdhury, B, Bellot, G, Shih, W. | Deposit date: | 2013-09-20 | Release date: | 2013-10-09 | Last modified: | 2024-05-15 | Method: | SOLUTION NMR | Cite: | Disruption of Helix-Capping Residues 671 and 674 Reveals a Role in HIV-1 Entry for a Specialized Hinge Segment of the Membrane Proximal External Region of gp41. J.Mol.Biol., 426, 2014
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2ME3
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![BU of 2me3 by Molmil](/molmil-images/mine/2me3) | HIV-1 gp41 clade C Membrane Proximal External Region peptide in DPC micelle | Descriptor: | Envelope glycoprotein gp160 | Authors: | Sun, Z.J, Wagner, G, Reinherz, E.L, Kim, M, Song, L, Choi, J, Cheng, Y, Chowdhury, B, Bellot, G, Shih, W. | Deposit date: | 2013-09-20 | Release date: | 2013-10-09 | Last modified: | 2024-05-15 | Method: | SOLUTION NMR | Cite: | Disruption of Helix-Capping Residues 671 and 674 Reveals a Role in HIV-1 Entry for a Specialized Hinge Segment of the Membrane Proximal External Region of gp41. J.Mol.Biol., 426, 2014
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