4IO9
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![BU of 4io9 by Molmil](/molmil-images/mine/4io9) | Crystal structure of compound 4d bound to large ribosomal subunit (50S) from Deinococcus radiodurans | Descriptor: | (3aS,4R,7R,8S,9S,10R,11R,13R,15R,15aR)-4-ethyl-11-methoxy-3a,7,9,11,13,15-hexamethyl-2,6,14-trioxo-10-{[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl]oxy}tetradecahydro-2H-oxacyclotetradecino[4,3-d][1,3]oxazol-8-yl (2R)-2-(pyridin-3-yl)pyrrolidine-1-carboxylate, 23S ribosomal RNA, 50S ribosomal protein L11, ... | Authors: | Han, S, Marr, E.S. | Deposit date: | 2013-01-07 | Release date: | 2013-03-06 | Last modified: | 2013-03-20 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Novel 3-O-carbamoyl erythromycin A derivatives (carbamolides) with activity against resistant staphylococcal and streptococcal isolates. Bioorg.Med.Chem.Lett., 23, 2013
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4ID5
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![BU of 4id5 by Molmil](/molmil-images/mine/4id5) | HIV-1 reverse transcriptase with bound fragment at the RNase H primer grip site | Descriptor: | 1-methyl-5-phenyl-1H-pyrazole-4-carboxylic acid, 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, DIMETHYL SULFOXIDE, ... | Authors: | Bauman, J.D, Patel, D, Arnold, E. | Deposit date: | 2012-12-11 | Release date: | 2013-02-06 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Detecting Allosteric Sites of HIV-1 Reverse Transcriptase by X-ray Crystallographic Fragment Screening. J.Med.Chem., 56, 2013
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4IOA
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![BU of 4ioa by Molmil](/molmil-images/mine/4ioa) | Crystal structure of compound 4e bound to large ribosomal subunit (50S) from Deinococcus radiodurans | Descriptor: | (3aS,4R,7R,8S,9S,10R,11R,13R,15R,15aR)-4-ethyl-11-methoxy-3a,7,9,11,13,15-hexamethyl-2,6,14-trioxo-10-{[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl]oxy}tetradecahydro-2H-oxacyclotetradecino[4,3-d][1,3]oxazol-8-yl (2R)-2-[4-(acetylamino)phenyl]-2,3-dihydro-1H-pyrrole-1-carboxylate, 23S ribosomal RNA, 50S ribosomal protein L11, ... | Authors: | Han, S, Marr, E.S. | Deposit date: | 2013-01-07 | Release date: | 2013-03-06 | Last modified: | 2013-03-20 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Novel 3-O-carbamoyl erythromycin A derivatives (carbamolides) with activity against resistant staphylococcal and streptococcal isolates. Bioorg.Med.Chem.Lett., 23, 2013
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4MJ2
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![BU of 4mj2 by Molmil](/molmil-images/mine/4mj2) | Crystal structure of apo-iduronidase in the R3 form | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Alpha-L-iduronidase, ... | Authors: | Bie, H, Yin, J, He, X, Kermode, A.R, Goddard-Borger, E.D, Withers, S.G, James, M.N.G. | Deposit date: | 2013-09-03 | Release date: | 2013-09-18 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Insights into mucopolysaccharidosis I from the structure and action of alpha-L-iduronidase. Nat.Chem.Biol., 9, 2013
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4NBI
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![BU of 4nbi by Molmil](/molmil-images/mine/4nbi) | D-aminoacyl-tRNA deacylase (DTD) from Plasmodium falciparum in complex with D-tyrosyl-3'-aminoadenosine at 1.86 Angstrom resolution | Descriptor: | 3'-deoxy-3'-(D-tyrosylamino)adenosine, D-tyrosyl-tRNA(Tyr) deacylase, TRIETHYLENE GLYCOL | Authors: | Ahmad, S, Routh, S.B, Kamarthapu, V, Sankaranarayanan, R. | Deposit date: | 2013-10-23 | Release date: | 2013-12-18 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.86 Å) | Cite: | Mechanism of chiral proofreading during translation of the genetic code. Elife, 2, 2013
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4ILB
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![BU of 4ilb by Molmil](/molmil-images/mine/4ilb) | The pentameric ligand-gated ion channel GLIC A237F in complex with Rubidium | Descriptor: | ACETATE ION, CHLORIDE ION, DIUNDECYL PHOSPHATIDYL CHOLINE, ... | Authors: | Sauguet, L, Corringer, P.J, Delarue, M. | Deposit date: | 2012-12-29 | Release date: | 2013-02-20 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (3.15 Å) | Cite: | Structural basis for ion permeation mechanism in pentameric ligand-gated ion channels. Embo J., 32, 2013
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4IMU
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![BU of 4imu by Molmil](/molmil-images/mine/4imu) | Structure of rat neuronal nitric oxide synthase in complex with 6,6'-((5-(aminomethyl)-1,3-phenylene)bis(ethane-2,1-diyl))bis(4-methylpyridin-2-amine) | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6,6'-{[5-(aminomethyl)benzene-1,3-diyl]diethane-2,1-diyl}bis(4-methylpyridin-2-amine), ACETATE ION, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2013-01-03 | Release date: | 2013-04-24 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.03 Å) | Cite: | Structure-guided design of selective inhibitors of neuronal nitric oxide synthase. J.Med.Chem., 56, 2013
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4MQI
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![BU of 4mqi by Molmil](/molmil-images/mine/4mqi) | |
4IOC
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![BU of 4ioc by Molmil](/molmil-images/mine/4ioc) | Crystal structure of compound 4f bound to large ribosomal subunit (50S) from Deinococcus radiodurans | Descriptor: | (3aS,4R,7R,8S,9S,10R,11R,13R,15S,15aR)-4-ethyl-11-methoxy-3a,7,9,11,13,15-hexamethyl-2,6,14-trioxo-10-{[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl]oxy}tetradecahydro-2H-oxacyclotetradecino[4,3-d][1,3]oxazol-8-yl (2R)-4,4-dimethyl-2-(pyridin-3-yl)pyrrolidine-1-carboxylate, 23S ribosomal RNA, 50S ribosomal protein L11, ... | Authors: | Han, S, Marr, E.S. | Deposit date: | 2013-01-07 | Release date: | 2013-03-06 | Last modified: | 2013-03-20 | Method: | X-RAY DIFFRACTION (3.6 Å) | Cite: | Novel 3-O-carbamoyl erythromycin A derivatives (carbamolides) with activity against resistant staphylococcal and streptococcal isolates. Bioorg.Med.Chem.Lett., 23, 2013
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4MQT
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![BU of 4mqt by Molmil](/molmil-images/mine/4mqt) | Structure of active human M2 muscarinic acetylcholine receptor bound to the agonist iperoxo and allosteric modulator LY2119620 | Descriptor: | 3-amino-5-chloro-N-cyclopropyl-4-methyl-6-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]thieno[2,3-b]pyridine-2-carboxamide, 4-(4,5-dihydro-1,2-oxazol-3-yloxy)-N,N,N-trimethylbut-2-yn-1-aminium, Muscarinic acetylcholine receptor M2, ... | Authors: | Kruse, A.C, Ring, A.M, Manglik, A, Hu, J, Hu, K, Eitel, K, Huebner, H, Pardon, E, Valant, C, Sexton, P.M, Christopoulos, A, Felder, C.C, Gmeiner, P, Steyaert, J, Weis, W.I, Garcia, K.C, Wess, J, Kobilka, B.K. | Deposit date: | 2013-09-16 | Release date: | 2013-11-27 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (3.7 Å) | Cite: | Activation and allosteric modulation of a muscarinic acetylcholine receptor. Nature, 504, 2013
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4MQP
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![BU of 4mqp by Molmil](/molmil-images/mine/4mqp) | Mycobaterium tuberculosis transaminase BioA complexed with 2-hydrazinylbenzo[d]thiazole | Descriptor: | (4-{[(E)-1,3-benzothiazol-2-yldiazenyl]methyl}-5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphate, 1,2-ETHANEDIOL, Adenosylmethionine-8-amino-7-oxononanoate aminotransferase, ... | Authors: | Finzel, B.C, Dai, R. | Deposit date: | 2013-09-16 | Release date: | 2014-03-05 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | Inhibition of Mycobacterium tuberculosis Transaminase BioA by Aryl Hydrazines and Hydrazides. Chembiochem, 15, 2014
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4MRV
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![BU of 4mrv by Molmil](/molmil-images/mine/4mrv) | Structure of a bacterial Atm1-family ABC transporter | Descriptor: | ABC transporter related protein, LAURYL DIMETHYLAMINE-N-OXIDE, PHOSPHATE ION, ... | Authors: | Lee, J.Y, Yang, J.G, Zhitnitsky, D, Lewinson, O, Rees, D.C. | Deposit date: | 2013-09-17 | Release date: | 2014-03-19 | Last modified: | 2019-07-17 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structural basis for heavy metal detoxification by an Atm1-type ABC exporter. Science, 343, 2014
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4MRY
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![BU of 4mry by Molmil](/molmil-images/mine/4mry) | Crystal Structure of Ca(2+)- discharged Y138F obelin mutant from Obelia longissima at 1.30 Angstrom resolution | Descriptor: | CALCIUM ION, N-[3-BENZYL-5-(4-HYDROXYPHENYL)PYRAZIN-2-YL]-2-(4-HYDROXYPHENYL)ACETAMIDE, Obelin | Authors: | Natashin, P.V, Ding, W, Eremeeva, E.V, Markova, S.V, Lee, J, Vysotski, E.S, Liu, Z.J. | Deposit date: | 2013-09-17 | Release date: | 2014-03-12 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.299 Å) | Cite: | Structures of the Ca2+-regulated photoprotein obelin Y138F mutant before and after bioluminescence support the catalytic function of a water molecule in the reaction. Acta Crystallogr.,Sect.D, 70, 2014
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4FZI
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![BU of 4fzi by Molmil](/molmil-images/mine/4fzi) | |
4FW0
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![BU of 4fw0 by Molmil](/molmil-images/mine/4fw0) | Structure of rat nNOS heme domain in complex with N(delta)-methyl- N(omega)-hydroxy-L-arginine | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, Nitric oxide synthase, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2012-06-29 | Release date: | 2013-05-15 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Methylated N(omega)-Hydroxy-l-arginine Analogues as Mechanistic Probes for the Second Step of the Nitric Oxide Synthase-Catalyzed Reaction Biochemistry, 52, 2013
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4MVD
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![BU of 4mvd by Molmil](/molmil-images/mine/4mvd) | Crystal Structure of a Mammalian Cytidylyltransferase | Descriptor: | Choline-phosphate cytidylyltransferase A, [2-CYTIDYLATE-O'-PHOSPHONYLOXYL]-ETHYL-TRIMETHYL-AMMONIUM | Authors: | Lee, J, Cornell, R.B. | Deposit date: | 2013-09-23 | Release date: | 2013-12-11 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (8 Å) | Cite: | Structural Basis for Autoinhibition of CTP:Phosphocholine Cytidylyltransferase (CCT), the Regulatory Enzyme in Phosphatidylcholine Synthesis, by Its Membrane-binding Amphipathic Helix. J.Biol.Chem., 289, 2014
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4G45
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![BU of 4g45 by Molmil](/molmil-images/mine/4g45) | Structure of cytochrome CYP121 in complex with 2-methylquinolin-6-amine | Descriptor: | 2-methylquinolin-6-amine, Cytochrome P450 121, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Hudson, S.A, McLean, K.J, Surade, S, Yang, Y.-Q, Leys, D, Ciulli, A, Munro, A.W, Abell, C. | Deposit date: | 2012-07-16 | Release date: | 2012-09-05 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.53 Å) | Cite: | Application of Fragment Screening and Merging to the Discovery of Inhibitors of the Mycobacterium tuberculosis Cytochrome P450 CYP121 Angew.Chem.Int.Ed.Engl., 51, 2012
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4FYQ
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![BU of 4fyq by Molmil](/molmil-images/mine/4fyq) | Human aminopeptidase N (CD13) | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ACETIC ACID, ... | Authors: | Wong, A.H, Rini, J.M. | Deposit date: | 2012-07-05 | Release date: | 2012-09-05 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | The X-ray Crystal Structure of Human Aminopeptidase N Reveals a Novel Dimer and the Basis for Peptide Processing. J.Biol.Chem., 287, 2012
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4G1Q
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![BU of 4g1q by Molmil](/molmil-images/mine/4g1q) | Crystal structure of HIV-1 reverse transcriptase (RT) in complex with Rilpivirine (TMC278, Edurant), a non-nucleoside rt-inhibiting drug | Descriptor: | 1,2-ETHANEDIOL, 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, MAGNESIUM ION, ... | Authors: | Bauman, J.D, Patel, D, Das, K, Arnold, E. | Deposit date: | 2012-07-11 | Release date: | 2013-02-06 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.51 Å) | Cite: | Snapshot of the equilibrium dynamics of a drug bound to HIV-1 reverse transcriptase. Nat Chem, 5, 2013
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4N7P
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![BU of 4n7p by Molmil](/molmil-images/mine/4n7p) | Capturing the haemoglobin allosteric transition in a single crystal form; Crystal structure of half-liganded human haemoglobin without phosphate at 2.8 A resolution. | Descriptor: | Hemoglobin subunit alpha, Hemoglobin subunit beta, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Sugiyama, K, Shibayama, N, Park, S.Y. | Deposit date: | 2013-10-16 | Release date: | 2014-04-02 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.809 Å) | Cite: | Capturing the hemoglobin allosteric transition in a single crystal form J.Am.Chem.Soc., 136, 2014
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4G46
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![BU of 4g46 by Molmil](/molmil-images/mine/4g46) | Structure of cytochrome P450 CYP121 in complex with 4-oxo-4,5,6,7-tetrahydrobenzofuran-3-carboxylate | Descriptor: | 4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid, Cytochrome P450 121, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Hudson, S.A, McLean, K.J, Surade, S, Yang, Y.-Q, Leys, D, Ciulli, A, Munro, A.W, Abell, C. | Deposit date: | 2012-07-16 | Release date: | 2012-09-05 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.52 Å) | Cite: | Application of Fragment Screening and Merging to the Discovery of Inhibitors of the Mycobacterium tuberculosis Cytochrome P450 CYP121 Angew.Chem.Int.Ed.Engl., 51, 2012
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4N8T
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![BU of 4n8t by Molmil](/molmil-images/mine/4n8t) | Human hemoglobin nitric oxide adduct | Descriptor: | Hemoglobin subunit alpha, Hemoglobin subunit beta, NITRIC OXIDE, ... | Authors: | Yi, J, Richter-Addo, G.B. | Deposit date: | 2013-10-18 | Release date: | 2014-10-08 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Crystallographic characterization of the nitric oxide derivative of R-state human hemoglobin. Nitric Oxide, 39, 2014
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4GAZ
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![BU of 4gaz by Molmil](/molmil-images/mine/4gaz) | Crystal Structure of a Jumonji Domain-containing Protein JMJD5 | Descriptor: | Lysine-specific demethylase 8, N-OXALYLGLYCINE, NICKEL (II) ION | Authors: | Wang, H, Zhou, X, Zhang, X, Tao, Y, Chen, N, Zang, J. | Deposit date: | 2012-07-26 | Release date: | 2013-08-14 | Method: | X-RAY DIFFRACTION (2.81 Å) | Cite: | Crystal Structure of a Jumonji Domain-containing Protein JMJD5 To be Published
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4GBX
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![BU of 4gbx by Molmil](/molmil-images/mine/4gbx) | Crystal structure of an immune complex at pH 6.5 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, HLA class II histocompatibility antigen, DM alpha chain, ... | Authors: | Sethi, D.K, Pos, W, Wucherpfennig, K.W. | Deposit date: | 2012-07-28 | Release date: | 2013-01-16 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Crystal Structure of the HLA-DM-HLA-DR1 Complex Defines Mechanisms for Rapid Peptide Selection. Cell(Cambridge,Mass.), 151, 2012
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4KI0
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![BU of 4ki0 by Molmil](/molmil-images/mine/4ki0) | Crystal structure of the maltose-binding protein/maltose transporter complex in an outward-facing conformation bound to maltohexaose | Descriptor: | (1R)-2-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-1-[(PALMITOYLOXY)METHYL]ETHYL (11E)-OCTADEC-11-ENOATE, ABC transporter related protein, Binding-protein-dependent transport systems inner membrane component, ... | Authors: | Oldham, M.L, Chen, S, Chen, J. | Deposit date: | 2013-05-01 | Release date: | 2013-10-23 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.38 Å) | Cite: | Structural basis for substrate specificity in the Escherichia coli maltose transport system. Proc.Natl.Acad.Sci.USA, 110, 2013
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