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PDB: 61 results

7YVO
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BU of 7yvo by Molmil
Omicron BA.4/5 SARS-CoV-2 S in complex with TH027/132 Fab
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein, TH132 Fab heavy chain, ...
Authors:Guo, Y, Zhang, G, Liang, J, Liu, F, Rao, Z.
Deposit date:2022-08-19
Release date:2023-06-28
Last modified:2024-11-06
Method:ELECTRON MICROSCOPY (3.3 Å)
Cite:Discovery and characterization of potent pan-variant SARS-CoV-2 neutralizing antibodies from individuals with Omicron breakthrough infection.
Nat Commun, 14, 2023
7YVM
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BU of 7yvm by Molmil
Omicron BA.4/5 SARS-CoV-2 S RBD in complex with TH272 Fab
Descriptor: Spike glycoprotein, TH281 Fab heavy chain, TH281 Fab light chain
Authors:Guo, Y, Zhang, G, Liang, J, Liu, F, Rao, Z.
Deposit date:2022-08-19
Release date:2023-06-28
Last modified:2024-10-23
Method:ELECTRON MICROSCOPY (3.5 Å)
Cite:Discovery and characterization of potent pan-variant SARS-CoV-2 neutralizing antibodies from individuals with Omicron breakthrough infection.
Nat Commun, 14, 2023
7YVJ
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BU of 7yvj by Molmil
Omicron BA.4/5 SARS-CoV-2 S RBD in complex with TH236 Fab
Descriptor: Spike glycoprotein, TH236 Fab heavy chain, TH236 Fab light chain
Authors:Guo, Y, Zhang, G, Liang, J, Liu, F, Rao, Z.
Deposit date:2022-08-19
Release date:2023-06-28
Method:ELECTRON MICROSCOPY (3.6 Å)
Cite:Discovery and characterization of potent pan-variant SARS-CoV-2 neutralizing antibodies from individuals with Omicron breakthrough infection.
Nat Commun, 14, 2023
7YVN
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Omicron BA.4/5 SARS-CoV-2 S in complex with TH281 Fab
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein, TH281 Fab heavy chain, ...
Authors:Guo, Y, Zhang, G, Liang, J, Liu, F, Rao, Z.
Deposit date:2022-08-19
Release date:2023-06-28
Last modified:2024-11-06
Method:ELECTRON MICROSCOPY (3.4 Å)
Cite:Discovery and characterization of potent pan-variant SARS-CoV-2 neutralizing antibodies from individuals with Omicron breakthrough infection.
Nat Commun, 14, 2023
6PFM
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Crystal structure of GDC-0927 bound to estrogen receptor alpha
Descriptor: (2S)-2-(4-{2-[3-(fluoromethyl)azetidin-1-yl]ethoxy}phenyl)-3-(3-hydroxyphenyl)-4-methyl-2H-1-benzopyran-6-ol, Estrogen receptor
Authors:Kiefer, J.R, Vinogradova, M, Liang, J, Zhang, B, Wang, X, Zbieg, J.R, Labadie, S.S, Li, J, Ray, N.C, Ortwine, D.
Deposit date:2019-06-21
Release date:2019-07-17
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.84 Å)
Cite:Discovery of a C-8 hydroxychromene as a potent degrader of estrogen receptor alpha with improved rat oral exposure over GDC-0927.
Bioorg.Med.Chem.Lett., 29, 2019
8GOU
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BU of 8gou by Molmil
Omicron BA.4/5 SARS-CoV-2 S in complex with TH003 Fab
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein, TH003 Fab heavy chain, ...
Authors:Guo, Y, Zhang, G, Liang, J, Liu, F, Rao, Z.
Deposit date:2022-08-25
Release date:2023-06-28
Last modified:2024-10-09
Method:ELECTRON MICROSCOPY (3.7 Å)
Cite:Discovery and characterization of potent pan-variant SARS-CoV-2 neutralizing antibodies from individuals with Omicron breakthrough infection.
Nat Commun, 14, 2023
6WOK
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Crystal structure of estrogen receptor alpha in complex with receptor degrader 6
Descriptor: (1R,3R)-1-(2,6-difluoro-4-{2-[3-(fluoromethyl)azetidin-1-yl]ethoxy}phenyl)-2-(2-fluoro-2-methylpropyl)-3-methyl-2,3,4,9-tetrahydro-1H-beta-carboline, (2S)-3-(3-hydroxyphenyl)-2-(4-iodophenyl)-4-methyl-2H-1-benzopyran-6-ol, Estrogen receptor
Authors:Kiefer, J.R, Vinogradova, M, Liang, J, Zhang, B, Wang, X, Labadie, S.
Deposit date:2020-04-24
Release date:2020-07-01
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2.309 Å)
Cite:Discovery of GNE-149 as a Full Antagonist and Efficient Degrader of Estrogen Receptor alpha for ER+ Breast Cancer.
Acs Med.Chem.Lett., 11, 2020
6UYA
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BU of 6uya by Molmil
Crystal structure of Compound 19 bound to IRAK4
Descriptor: Interleukin-1 receptor-associated kinase 4, N-{2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-(morpholin-4-yl)-1-oxo-2,3-dihydro-1H-isoindol-5-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide, SULFATE ION
Authors:Kiefer, J.R, Bryan, M.C, Lupardus, P.J, Zarrin, A.A, Rajapaksa, N.S, Gobbi, A, Drobnick, J, Kolesnikov, A, Liang, J, Do, S.
Deposit date:2019-11-12
Release date:2019-11-20
Last modified:2024-11-06
Method:X-RAY DIFFRACTION (1.74 Å)
Cite:Discovery of Potent Benzolactam IRAK4 Inhibitors with Robust in Vivo Activity.
Acs Med.Chem.Lett., 11, 2020
6O3C
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Crystal structure of active Smoothened bound to SAG21k, cholesterol, and NbSmo8
Descriptor: (2S)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 2-acetamido-2-deoxy-beta-D-glucopyranose, 3-chloro-4,7-difluoro-N-{[2-methoxy-5-(pyridin-4-yl)phenyl]methyl}-N-[trans-4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide, ...
Authors:Deshpande, I.S, Liang, J, Hedeen, D, Roberts, K.J, Zhang, Y, Ha, B, Latorraca, N.R, Faust, B, Dror, R.O, Beachy, P.A, Myers, B.R, Manglik, A.
Deposit date:2019-02-26
Release date:2019-07-03
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Smoothened stimulation by membrane sterols drives Hedgehog pathway activity.
Nature, 571, 2019
7MSA
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GDC-9545 in complex with estrogen receptor alpha
Descriptor: (2S)-3-(3-hydroxyphenyl)-2-(4-iodophenyl)-4-methyl-2H-1-benzopyran-6-ol, 3-[(1R,3R)-1-(2,6-difluoro-4-{[1-(3-fluoropropyl)azetidin-3-yl]amino}phenyl)-3-methyl-1,3,4,9-tetrahydro-2H-pyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol, Estrogen receptor
Authors:Kiefer, J.R, Vinogradova, M, Liang, J, Zbieg, J.R, Wang, X, Ortwine, D.F.
Deposit date:2021-05-10
Release date:2021-06-02
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (2.24 Å)
Cite:GDC-9545 (Giredestrant): A Potent and Orally Bioavailable Selective Estrogen Receptor Antagonist and Degrader with an Exceptional Preclinical Profile for ER+ Breast Cancer.
J.Med.Chem., 64, 2021
5V9P
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BU of 5v9p by Molmil
Crystal structure of pyrrolidine amide inhibitor [(3S)-3-(4-bromo-1H-pyrazol-1-yl)pyrrolidin-1-yl][3-(propan-2-yl)-1H-pyrazol-5-yl]methanone (compound 35) in complex with KDM5A
Descriptor: Lysine-specific demethylase 5A, NICKEL (II) ION, SULFATE ION, ...
Authors:Kiefer, J.R, Liang, J, Vinogradova, M.
Deposit date:2017-03-23
Release date:2017-05-10
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (3 Å)
Cite:From a novel HTS hit to potent, selective, and orally bioavailable KDM5 inhibitors.
Bioorg. Med. Chem. Lett., 27, 2017
5V9T
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Crystal structure of selective pyrrolidine amide KDM5a inhibitor N-{(3R)-1-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl}cyclopropanecarboxamide (compound 48)
Descriptor: Lysine-specific demethylase 5A, N-{(3R)-1-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl}cyclopropanecarboxamide, NICKEL (II) ION, ...
Authors:Kiefer, J.R, Liang, J, Vinogradova, M.
Deposit date:2017-03-23
Release date:2017-05-10
Last modified:2024-10-30
Method:X-RAY DIFFRACTION (3.05 Å)
Cite:From a novel HTS hit to potent, selective, and orally bioavailable KDM5 inhibitors.
Bioorg. Med. Chem. Lett., 27, 2017
7K65
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BU of 7k65 by Molmil
Hedgehog receptor Patched (PTCH1) in complex with conformation selective nanobody TI23
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-{[(4-O-alpha-D-glucopyranosyl-alpha-D-glucopyranosyl)oxy]methyl}-4-{[(3beta,9beta,14beta,17beta,25R)-spirost-5-en-3-yl]oxy}butyl 4-O-alpha-D-glucopyranosyl-alpha-D-glucopyranoside, ...
Authors:Zhang, Y, Bulkley, D.P, Liang, J, Manglik, A, Cheng, Y, Beachy, P.A.
Deposit date:2020-09-18
Release date:2021-03-17
Method:ELECTRON MICROSCOPY (3.4 Å)
Cite:Hedgehog pathway activation through nanobody-mediated conformational blockade of the Patched sterol conduit.
Proc.Natl.Acad.Sci.USA, 117, 2020
7KKJ
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Structure of anti-SARS-CoV-2 Spike nanobody mNb6
Descriptor: CHLORIDE ION, SULFATE ION, Synthetic nanobody mNb6
Authors:Schoof, M.S, Faust, B.F, Saunders, R.A, Sangwan, S, Rezelj, V, Hoppe, N, Boone, M, Billesboelle, C.B, Puchades, C, Azumaya, C.M, Kratochvil, H.T, Zimanyi, M, Desphande, I, Liang, J, Dickinson, S, Nguyen, H.C, Chio, C.M, Merz, G.E, Thompson, M.C, Diwanji, D, Schaefer, K, Anand, A.A, Dobzinski, N, Zha, B.S, Simoneau, C.R, Leon, K, White, K.M, Chio, U.S, Gupta, M, Jin, M, Li, F, Liu, Y, Zhang, K, Bulkley, D, Sun, M, Smith, A.M, Rizo, A.N, Moss, F, Brilot, A.F, Pourmal, S, Trenker, R, Pospiech, T, Gupta, S, Barsi-Rhyne, B, Belyy, V, Barile-Hill, A.W, Nock, S, Liu, Y, Krogan, N.J, Ralston, C.Y, Swaney, D.L, Garcia-Sastre, A, Ott, M, Vignuzzi, M, Walter, P, Manglik, A, QCRG Structural Biology Consortium
Deposit date:2020-10-27
Release date:2020-11-25
Last modified:2024-10-30
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:An ultrapotent synthetic nanobody neutralizes SARS-CoV-2 by stabilizing inactive Spike.
Science, 370, 2020
7KKL
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BU of 7kkl by Molmil
SARS-CoV-2 Spike in complex with neutralizing nanobody mNb6
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein, ...
Authors:Schoof, M.S, Faust, B.F, Saunders, R.A, Sangwan, S, Rezelj, V, Hoppe, N, Boone, M, Billesboelle, C.B, Puchades, C, Azumaya, C.M, Kratochvil, H.T, Zimanyi, M, Desphande, I, Liang, J, Dickinson, S, Nguyen, H.C, Chio, C.M, Merz, G.E, Thompson, M.C, Diwanji, D, Schaefer, K, Anand, A.A, Dobzinski, N, Zha, B.S, Simoneau, C.R, Leon, K, White, K.M, Chio, U.S, Gupta, M, Jin, M, Li, F, Liu, Y, Zhang, K, Bulkley, D, Sun, M, Smith, A.M, Rizo, A.N, Moss, F, Brilot, A.F, Pourmal, S, Trenker, R, Pospiech, T, Gupta, S, Barsi-Rhyne, B, Belyy, V, Barile-Hill, A.W, Nock, S, Liu, Y, Krogan, N.J, Ralston, C.Y, Swaney, D.L, Garcia-Sastre, A, Ott, M, Vignuzzi, M, Walter, P, Manglik, A, QCRG Structural Biology Consortium
Deposit date:2020-10-27
Release date:2020-11-11
Last modified:2024-10-16
Method:ELECTRON MICROSCOPY (2.85 Å)
Cite:An ultrapotent synthetic nanobody neutralizes SARS-CoV-2 by stabilizing inactive Spike.
Science, 370, 2020
6DF6
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BU of 6df6 by Molmil
Crystal structure of estrogen receptor alpha in complex with receptor degrader 16ab
Descriptor: (8R)-8-(4-{2-[3-(fluoromethyl)azetidin-1-yl]ethoxy}phenyl)-1,8-dihydro-2H-[1]benzopyrano[4,3-d][1]benzoxepine-5,11-diol, Estrogen receptor, GLYCEROL
Authors:Kiefer, J.R, Vinogradova, M, Liang, J, Zhang, B, Ortwine, D.F, Nettles, K.W, Nwachukwu, J.C.
Deposit date:2018-05-14
Release date:2019-02-20
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Unexpected equivalent potency of a constrained chromene enantiomeric pair rationalized by co-crystal structures in complex with estrogen receptor alpha.
Bioorg. Med. Chem. Lett., 29, 2019
6DFN
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BU of 6dfn by Molmil
Crystal structure of estrogen receptor alpha in complex with receptor degrader 16aa
Descriptor: (2S)-3-(3-hydroxyphenyl)-2-(4-iodophenyl)-4-methyl-2H-1-benzopyran-6-ol, (8S)-8-(4-{2-[3-(fluoromethyl)azetidin-1-yl]ethoxy}phenyl)-1,8-dihydro-2H-[1]benzopyrano[4,3-d][1]benzoxepine-5,11-diol, Estrogen receptor, ...
Authors:Kiefer, J.R, Vinogradova, M, Liang, J, Zhang, B, Ortwine, D.F, Nettles, K.W, Nwachukwu, J.C.
Deposit date:2018-05-15
Release date:2019-02-20
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Unexpected equivalent potency of a constrained chromene enantiomeric pair rationalized by co-crystal structures in complex with estrogen receptor alpha.
Bioorg. Med. Chem. Lett., 29, 2019
4NNR
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BU of 4nnr by Molmil
FKBP13-FK506 Complex
Descriptor: 8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN, Peptidyl-prolyl cis-trans isomerase FKBP2
Authors:Schultz, L.W, Martin, P.K, Liang, J, Schreiber, S.L, Clardy, J.
Deposit date:2013-11-18
Release date:2014-02-05
Last modified:2019-11-13
Method:X-RAY DIFFRACTION (1.98 Å)
Cite:Atomic structure of the Immunophilin FKBP13-FK506 Complex: Insights into the Composite Binding Surface for Calcineurin
J.Am.Chem.Soc., 116, 1994
7KKK
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BU of 7kkk by Molmil
SARS-CoV-2 Spike in complex with neutralizing nanobody Nb6
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein, ...
Authors:Schoof, M.S, Faust, B.F, Saunders, R.A, Sangwan, S, Rezelj, V, Hoppe, N, Boone, M, Billesboelle, C.B, Puchades, C, Azumaya, C.M, Kratochvil, H.T, Zimanyi, M, Desphande, I, Liang, J, Dickinson, S, Nguyen, H.C, Chio, C.M, Merz, G.E, Thompson, M.C, Diwanji, D, Schaefer, K, Anand, A.A, Dobzinski, N, Zha, B.S, Simoneau, C.R, Leon, K, White, K.M, Chio, U.S, Gupta, M, Jin, M, Li, F, Liu, Y, Zhang, K, Bulkley, D, Sun, M, Smith, A.M, Rizo, A.N, Moss, F, Brilot, A.F, Pourmal, S, Trenker, R, Pospiech, T, Gupta, S, Barsi-Rhyne, B, Belyy, V, Barile-Hill, A.W, Nock, S, Liu, Y, Krogan, N.J, Ralston, C.Y, Swaney, D.L, Garcia-Sastre, A, Ott, M, Vignuzzi, M, Walter, P, Manglik, A, QCRG Structural Biology Consortium
Deposit date:2020-10-27
Release date:2020-11-11
Last modified:2024-10-16
Method:ELECTRON MICROSCOPY (3.03 Å)
Cite:An ultrapotent synthetic nanobody neutralizes SARS-CoV-2 by stabilizing inactive Spike.
Science, 370, 2020
1FKI
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BU of 1fki by Molmil
DESIGN, SYNTHESIS, AND KINETIC EVALUATION OF HIGH-AFFINITY FKBP LIGANDS, AND THE X-RAY CRYSTAL STRUCTURES OF THEIR COMPLEXES WITH FKBP12
Descriptor: (21S)-1AZA-4,4-DIMETHYL-6,19-DIOXA-2,3,7,20-TETRAOXOBICYCLO[19.4.0] PENTACOSANE, FK506 BINDING PROTEIN
Authors:Holt, D.A, Luengo, J.I, Yamashita, D.S, Oh, H.-J, Konialian, A.L, Yen, H.-K, Rozamus, L.W, Brandt, M, Bossard, M.J, Levy, M.A, Eggleston, D.S, Stout, T.J, Liang, J, Schultz, L.W, Clardy, J.
Deposit date:1993-08-05
Release date:1994-01-31
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:DESIGN, SYNTHESIS, AND KINETIC EVALUATION OF HIGH-AFFINITY FKBP LIGANDS AND THE X-RAY CRYSTAL-STRUCTURES OF THEIR COMPLEXES WITH FKBP12.
J.Am.Chem.Soc., 115, 1993
1FKG
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BU of 1fkg by Molmil
DESIGN, SYNTHESIS, AND KINETIC EVALUATION OF HIGH-AFFINITY FKBP LIGANDS, AND THE X-RAY CRYSTAL STRUCTURES OF THEIR COMPLEXES WITH FKBP12
Descriptor: 1,3-DIPHENYL-1-PROPYL-1-(3,3-DIMETHYL-1,2-DIOXYPENTYL)-2-PIPERIDINE CARBOXYLATE, FK506 BINDING PROTEIN
Authors:Holt, D.A, Luengo, J.I, Yamashita, D.S, Oh, H.-J, Konialian, A.L, Yen, H.-K, Rozamus, L.W, Brandt, M, Bossard, M.J, Levy, M.A, Eggleston, D.S, Stout, T.J, Liang, J, Schultz, L.W, Clardy, J.
Deposit date:1993-08-05
Release date:1994-01-31
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2 Å)
Cite:DESIGN, SYNTHESIS, AND KINETIC EVALUATION OF HIGH-AFFINITY FKBP LIGANDS AND THE X-RAY CRYSTAL-STRUCTURES OF THEIR COMPLEXES WITH FKBP12.
J.Am.Chem.Soc., 115, 1993
1FKH
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BU of 1fkh by Molmil
DESIGN, SYNTHESIS, AND KINETIC EVALUATION OF HIGH-AFFINITY FKBP LIGANDS, AND THE X-RAY CRYSTAL STRUCTURES OF THEIR COMPLEXES WITH FKBP12
Descriptor: 1-CYCLOHEXYL-3-PHENYL-1-PROPYL-1-(3,3-DIMETHYL-1,2-DIOXYPENTYL)-2-PIPERIDINE CARBOXYLATE, FK506 BINDING PROTEIN
Authors:Holt, D.A, Luengo, J.I, Yamashita, D.S, Oh, H.-J, Konialian, A.L, Yen, H.-K, Rozamus, L.W, Brandt, M, Bossard, M.J, Levy, M.A, Eggleston, D.S, Stout, T.J, Liang, J, Schultz, L.W, Clardy, J.
Deposit date:1993-08-05
Release date:1994-01-31
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:DESIGN, SYNTHESIS, AND KINETIC EVALUATION OF HIGH-AFFINITY FKBP LIGANDS AND THE X-RAY CRYSTAL-STRUCTURES OF THEIR COMPLEXES WITH FKBP12.
J.Am.Chem.Soc., 115, 1993
1ZRR
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BU of 1zrr by Molmil
Residual Dipolar Coupling Refinement of Acireductone Dioxygenase from Klebsiella
Descriptor: E-2/E-2' protein, NICKEL (II) ION
Authors:Pochapsky, T.C, Pochapsky, S.S, Ju, T, Hoefler, C, Liang, J.
Deposit date:2005-05-19
Release date:2005-12-06
Last modified:2024-05-22
Method:SOLUTION NMR
Cite:A refined model for the structure of acireductone dioxygenase from Klebsiella ATCC 8724 incorporating residual dipolar couplings
J.Biomol.NMR, 34, 2006
7CAF
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BU of 7caf by Molmil
Mycobacterium smegmatis LpqY-SugABC complex in the pre-translocation state
Descriptor: ABC sugar transporter, permease component, ABC transporter, ...
Authors:Liu, F, Liang, J, Zhang, B, Gao, Y, Yang, X, Hu, T, Rao, Z.
Deposit date:2020-06-08
Release date:2020-12-02
Last modified:2024-03-27
Method:ELECTRON MICROSCOPY (3.3 Å)
Cite:Structural basis of trehalose recycling by the ABC transporter LpqY-SugABC.
Sci Adv, 6, 2020
7CAG
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BU of 7cag by Molmil
Mycobacterium smegmatis LpqY-SugABC complex in the catalytic intermediate state
Descriptor: ABC sugar transporter, permease component, ABC transporter, ...
Authors:Liu, F, Liang, J, Zhang, B, Gao, Y, Yang, X, Hu, T.
Deposit date:2020-06-08
Release date:2020-12-02
Last modified:2024-03-27
Method:ELECTRON MICROSCOPY (3.78 Å)
Cite:Structural basis of trehalose recycling by the ABC transporter LpqY-SugABC.
Sci Adv, 6, 2020

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