5QC1
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![BU of 5qc1 by Molmil](/molmil-images/mine/5qc1) | Crystal structure of human Cathepsin-S with bound ligand | Descriptor: | (2S)-1-(4,4-dimethylpiperidin-1-yl)-3-{3-[3-({[(4-fluorophenyl)methyl]amino}methyl)-4-(trifluoromethyl)phenyl]-5-(methylsulfonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-1-yl}propan-2-ol, Cathepsin S | Authors: | Bembenek, S.D, Ameriks, M.K, Mirzadegan, T, Yang, H, Shao, C, Burley, S.K. | Deposit date: | 2017-08-04 | Release date: | 2017-12-20 | Last modified: | 2021-11-17 | Method: | X-RAY DIFFRACTION (2.082 Å) | Cite: | Crystal structure of human Cathepsin-S with bound ligand To be published
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5QCH
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![BU of 5qch by Molmil](/molmil-images/mine/5qch) | Crystal structure of human Cathepsin-S with bound ligand | Descriptor: | 2-(3-[3-({3-[(benzylamino)methyl]-4-chlorophenyl}ethynyl)-4-chlorophenyl]-1-{3-[(3S)-3-methylmorpholin-4-yl]propyl}-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)-2-oxoacetamide, Cathepsin S, GLYCEROL, ... | Authors: | Bembenek, S.D, Ameriks, M.K, Mirzadegan, T, Yang, H, Shao, C, Burley, S.K. | Deposit date: | 2017-08-04 | Release date: | 2017-12-20 | Last modified: | 2021-11-17 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Crystal structure of human Cathepsin-S with bound ligand To be published
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4HGA
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![BU of 4hga by Molmil](/molmil-images/mine/4hga) | Structure of the variant histone H3.3-H4 heterodimer in complex with its chaperone DAXX | Descriptor: | Death domain-associated protein 6, Histone H3.3, Histone H4, ... | Authors: | Liu, C.P, Xiong, C.Y, Wang, M.Z, Yu, Z.L, Yang, N, Chen, P, Zhang, Z.G, Li, G.H, Xu, R.M. | Deposit date: | 2012-10-07 | Release date: | 2012-11-07 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.799 Å) | Cite: | Structure of the variant histone H3.3-H4 heterodimer in complex with its chaperone DAXX. Nat.Struct.Mol.Biol., 19, 2012
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3VCX
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![BU of 3vcx by Molmil](/molmil-images/mine/3vcx) | Crystal structure of a putative glyoxalase/bleomycin resistance protein from Rhodopseudomonas palustris CGA009 | Descriptor: | Glyoxalase/Bleomycin resistance protein/dioxygenase domain, TETRAETHYLENE GLYCOL | Authors: | Stogios, P.J, Chang, C, Evdokimova, E, Egorova, O, Joachimiak, A, Edwards, A.M, Savchenko, A, Midwest Center for Structural Genomics (MCSG) | Deposit date: | 2012-01-04 | Release date: | 2012-01-18 | Last modified: | 2012-01-25 | Method: | X-RAY DIFFRACTION (1.39 Å) | Cite: | Crystal structure of a putative glyoxalase/bleomycin resistance protein from Rhodopseudomonas palustris CGA009 To be Published
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4GPQ
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![BU of 4gpq by Molmil](/molmil-images/mine/4gpq) | Structural insights into inhibition of the bivalent menin-MLL interaction by small molecules in leukemia | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, DI(HYDROXYETHYL)ETHER, Menin, ... | Authors: | Shi, A, Murai, M.J, He, S, Lund, G.L, Hartley, T, Purohit, T, Reddy, G, Chruszcz, M, Grembecka, J, Cierpicki, T. | Deposit date: | 2012-08-21 | Release date: | 2012-09-19 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.46 Å) | Cite: | Structural insights into inhibition of the bivalent menin-MLL interaction by small molecules in leukemia. Blood, 120, 2012
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5QJO
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![BU of 5qjo by Molmil](/molmil-images/mine/5qjo) | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT5 in complex with Z57292369 | Descriptor: | 1,2-ETHANEDIOL, 2-methyl-N-(2-methyl-2H-tetrazol-5-yl)propanamide, ADP-sugar pyrophosphatase, ... | Authors: | Dubianok, Y, Collins, P, Krojer, T, Wright, N, Strain-Damerell, C, Burgess-Brown, N, Bountra, C, Arrowsmith, C.H, Edwards, A, Huber, K, von Delft, F. | Deposit date: | 2018-10-31 | Release date: | 2018-12-19 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) To Be Published
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4HNW
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![BU of 4hnw by Molmil](/molmil-images/mine/4hnw) | The NatA Acetyltransferase Complex Bound To Inositol Hexakisphosphate | Descriptor: | INOSITOL HEXAKISPHOSPHATE, N-terminal acetyltransferase A complex catalytic subunit ARD1, N-terminal acetyltransferase A complex subunit NAT1, ... | Authors: | Neubauer, J.L, Immormino, R.M, Dollins, D.E, Endo-Streeter, S.T, Pemble IV, C.W, York, J.D. | Deposit date: | 2012-10-21 | Release date: | 2014-03-26 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.801 Å) | Cite: | The Protein Complex NatA Binds Inositol Hexakisphosphate and Exhibits Conformational Flexibility To be Published
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4HOR
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![BU of 4hor by Molmil](/molmil-images/mine/4hor) | Crystal Structure of Full-Length Human IFIT5 with 5`-triphosphate Oligocytidine | Descriptor: | Interferon-induced protein with tetratricopeptide repeats 5, MAGNESIUM ION, RNA (5'-R(*(CTP)P*CP*CP*CP*C)-3') | Authors: | Abbas, Y.M, Pichlmair, A, Gorna, M.W, Superti-Furga, G, Nagar, B. | Deposit date: | 2012-10-22 | Release date: | 2013-01-23 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.861 Å) | Cite: | Structural basis for viral 5'-PPP-RNA recognition by human IFIT proteins. Nature, 494, 2013
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5QAV
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![BU of 5qav by Molmil](/molmil-images/mine/5qav) | OXA-48 IN COMPLEX WITH COMPOUND 26b | Descriptor: | 1,2-ETHANEDIOL, 3-[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]benzoic acid, Beta-lactamase, ... | Authors: | Lund, B.A, Leiros, H.K.S. | Deposit date: | 2017-07-11 | Release date: | 2018-01-10 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | A focused fragment library targeting the antibiotic resistance enzyme - Oxacillinase-48: Synthesis, structural evaluation and inhibitor design. Eur J Med Chem, 145, 2018
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3F3A
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![BU of 3f3a by Molmil](/molmil-images/mine/3f3a) | Crystal Structure of LeuT bound to L-Tryptophan and Sodium | Descriptor: | SODIUM ION, TETRADECANE, TRYPTOPHAN, ... | Authors: | Singh, S.K, Piscitelli, C.L, Yamashita, A, Gouaux, E. | Deposit date: | 2008-10-30 | Release date: | 2008-12-23 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | A competitive inhibitor traps LeuT in an open-to-out conformation. Science, 322, 2008
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5QC0
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![BU of 5qc0 by Molmil](/molmil-images/mine/5qc0) | Crystal structure of human Cathepsin-S with bound ligand | Descriptor: | 2-(dimethylamino)-1-[4-(2-oxo-2-{3-[3-{[2-(piperidin-1-yl)ethyl]sulfanyl}-4-(trifluoromethyl)phenyl]-1-propyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}ethyl)piperidin-1-yl]ethan-1-one, Cathepsin S | Authors: | Bembenek, S.D, Ameriks, M.K, Mirzadegan, T, Yang, H, Shao, C, Burley, S.K. | Deposit date: | 2017-08-04 | Release date: | 2017-12-20 | Last modified: | 2021-11-17 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Crystal structure of human Cathepsin-S with bound ligand To be published
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5QCG
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![BU of 5qcg by Molmil](/molmil-images/mine/5qcg) | Crystal structure of human Cathepsin-S with bound ligand | Descriptor: | Cathepsin S, N-benzyl-1-{2-chloro-5-[2-(2-chloro-5-{5-(methylsulfonyl)-1-[3-(morpholin-4-yl)propyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl}phenyl)ethyl]phenyl}methanamine, SULFATE ION | Authors: | Bembenek, S.D, Ameriks, M.K, Mirzadegan, T, Yang, H, Shao, C, Burley, S.K. | Deposit date: | 2017-08-04 | Release date: | 2017-12-20 | Last modified: | 2021-11-17 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Crystal structure of human Cathepsin-S with bound ligand To be published
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3AG6
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![BU of 3ag6 by Molmil](/molmil-images/mine/3ag6) | Crystal Structure of Pantothenate Synthetase from Staphylococcus aureus in complex with pantoyl adenylate | Descriptor: | ACETIC ACID, PANTOYL ADENYLATE, Pantothenate synthetase, ... | Authors: | Satoh, A, Konishi, S, Tamura, H, Stickland, H.G, Whitney, H.M, Smith, A.G, Matsumura, H, Inoue, T. | Deposit date: | 2010-03-19 | Release date: | 2010-07-21 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Substrate-induced closing of the active site revealed by the crystal structure of pantothenate synthetase from Staphylococcus aureus. Biochemistry, 49, 2010
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5QI4
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![BU of 5qi4 by Molmil](/molmil-images/mine/5qi4) | PanDDA analysis group deposition -- Crystal Structure of human PARP14 Macrodomain 3 in complex with FMOPL000466a | Descriptor: | CHLORIDE ION, DIMETHYL SULFOXIDE, Poly [ADP-ribose] polymerase 14, ... | Authors: | Schuller, M, Talon, R, Krojer, T, Brandao-Neto, J, Douangamath, A, Zhang, R, von Delft, F, Schuler, H, Kessler, B, Knapp, S, Bountra, C, Arrowsmith, C.H, Edwards, A, Elkins, J. | Deposit date: | 2018-05-21 | Release date: | 2019-04-10 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | PanDDA analysis group deposition To Be Published
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5QJY
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![BU of 5qjy by Molmil](/molmil-images/mine/5qjy) | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT5 in complex with Z94597856 | Descriptor: | 1,2-ETHANEDIOL, ADP-sugar pyrophosphatase, CHLORIDE ION, ... | Authors: | Dubianok, Y, Collins, P, Krojer, T, Wright, N, Strain-Damerell, C, Burgess-Brown, N, Bountra, C, Arrowsmith, C.H, Edwards, A, Huber, K, von Delft, F. | Deposit date: | 2018-10-31 | Release date: | 2018-12-19 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.77 Å) | Cite: | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) To Be Published
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3A0S
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![BU of 3a0s by Molmil](/molmil-images/mine/3a0s) | PAS domain of histidine kinase ThkA (TM1359) | Descriptor: | DI(HYDROXYETHYL)ETHER, Sensor protein, TETRAETHYLENE GLYCOL, ... | Authors: | Yamada, S, Sugimoto, H, Kobayashi, M, Ohno, A, Nakamura, H, Shiro, Y. | Deposit date: | 2009-03-24 | Release date: | 2009-10-20 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.47 Å) | Cite: | Structure of PAS-linked histidine kinase and the response regulator complex Structure, 17, 2009
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5QQB
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![BU of 5qqb by Molmil](/molmil-images/mine/5qqb) | PanDDA analysis group deposition -- Crystal Structure of T. cruzi FPPS in complex with FMOOA000676a | Descriptor: | 8-fluoranyl-5-methyl-1,2,3,6-tetrahydro-1,5-benzodiazocin-4-one, ACETATE ION, Farnesyl diphosphate synthase, ... | Authors: | Petrick, J.K, Nelson, E.R, Muenzker, L, Krojer, T, Douangamath, A, Brandao-Neto, J, von Delft, F, Dekker, C, Jahnke, W. | Deposit date: | 2019-03-12 | Release date: | 2020-04-29 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.58 Å) | Cite: | PanDDA analysis group deposition - FPPS screened against the DSI Fragment Library To Be Published
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3A9F
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![BU of 3a9f by Molmil](/molmil-images/mine/3a9f) | Crystal structure of the C-terminal domain of cytochrome cz from Chlorobium tepidum | Descriptor: | 3,6,9,12,15,18-HEXAOXAICOSANE-1,20-DIOL, Cytochrome c, HEME C, ... | Authors: | Hirano, Y, Higuchi, M, Azai, C, Oh-oka, H, Miki, K, Wang, Z.-Y. | Deposit date: | 2009-10-25 | Release date: | 2010-03-02 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Crystal structure of the electron carrier domain of the reaction center cytochrome c(z) subunit from green photosynthetic bacterium Chlorobium tepidum J.Mol.Biol., 397, 2010
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5QC9
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![BU of 5qc9 by Molmil](/molmil-images/mine/5qc9) | Crystal structure of human Cathepsin-S with bound ligand | Descriptor: | Cathepsin S, N-{[5-{1-[3-(dimethylamino)propyl]-5-[(piperidin-4-yl)acetyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl}-2-(trifluoromethyl)phenyl]methyl}-3-methylbut-2-enamide | Authors: | Bembenek, S.D, Ameriks, M.K, Mirzadegan, T, Yang, H, Shao, C, Burley, S.K. | Deposit date: | 2017-08-04 | Release date: | 2017-12-20 | Last modified: | 2021-11-17 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Crystal structure of human Cathepsin-S with bound ligand To be published
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1J6Z
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![BU of 1j6z by Molmil](/molmil-images/mine/1j6z) | UNCOMPLEXED ACTIN | Descriptor: | ACTIN ALPHA 1, ADENOSINE-5'-DIPHOSPHATE, CALCIUM ION, ... | Authors: | Otterbein, L.R, Graceffa, P, Dominguez, R. | Deposit date: | 2001-05-15 | Release date: | 2001-08-15 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (1.54 Å) | Cite: | The crystal structure of uncomplexed actin in the ADP state. Science, 293, 2001
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4HMP
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![BU of 4hmp by Molmil](/molmil-images/mine/4hmp) | Crystal structure of iron uptake ABC transporter substrate-binding protein PiaA from Streptococcus pneumoniae TIGR4 | Descriptor: | 1,2-ETHANEDIOL, CADMIUM ION, GLYCEROL, ... | Authors: | Cheng, W, Li, Q, Jiang, Y.-L, Chen, Y, Zhou, C.-Z. | Deposit date: | 2012-10-18 | Release date: | 2013-09-04 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Structures of Streptococcus pneumoniae PiaA and Its Complex with Ferrichrome Reveal Insights into the Substrate Binding and Release of High Affinity Iron Transporters Plos One, 8, 2013
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4HOU
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![BU of 4hou by Molmil](/molmil-images/mine/4hou) | Crystal Structure of N-terminal Human IFIT1 | Descriptor: | Interferon-induced protein with tetratricopeptide repeats 1 | Authors: | Abbas, Y.M, Pichlmair, A, Gorna, M.W, Superti-Furga, G, Nagar, B. | Deposit date: | 2012-10-22 | Release date: | 2013-01-30 | Last modified: | 2013-02-27 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Structural basis for viral 5'-PPP-RNA recognition by human IFIT proteins. Nature, 494, 2013
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4HHU
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![BU of 4hhu by Molmil](/molmil-images/mine/4hhu) | Crystal Structure of Engineered Protein. Northeast Structural Genomics Consortium Target OR280. | Descriptor: | 3,6,9,12,15-PENTAOXAHEPTADECAN-1-OL, OR280, TETRAETHYLENE GLYCOL | Authors: | Vorobiev, S, Lew, S, Lin, Y.-R, Seetharaman, J, Castelllanos, J, Maglaqui, M, Xiao, R, Lee, D, Koga, N, Koga, R, Everett, J.K, Acton, T.B, Baker, D, Montelione, G.T, Tong, L, Hunt, J.F, Northeast Structural Genomics Consortium (NESG) | Deposit date: | 2012-10-10 | Release date: | 2012-10-24 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Crystal Structure of Engineered Protein OR280. To be Published
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3FD3
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![BU of 3fd3 by Molmil](/molmil-images/mine/3fd3) | Structure of the C-terminal domains of a LysR family protein from Agrobacterium tumefaciens str. C58. | Descriptor: | 1,2-ETHANEDIOL, 3,6,9,12,15,18-HEXAOXAICOSANE-1,20-DIOL, CALCIUM ION, ... | Authors: | Cuff, M.E, Xu, X, Zeng, H, Edwards, A, Savchenko, A, Joachimiak, A, Midwest Center for Structural Genomics (MCSG) | Deposit date: | 2008-11-24 | Release date: | 2009-02-03 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Structure of the C-terminal domains of a LysR family protein from Agrobacterium tumefaciens str. C58. TO BE PUBLISHED
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3FES
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![BU of 3fes by Molmil](/molmil-images/mine/3fes) | Crystal Structure of the ATP-dependent Clp Protease ClpC from Clostridium difficile | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ATP-dependent Clp endopeptidase, MAGNESIUM ION, ... | Authors: | Kim, Y, Tesar, C, Li, H, Cobb, G, Joachimiak, A, Midwest Center for Structural Genomics (MCSG) | Deposit date: | 2008-12-01 | Release date: | 2008-12-16 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | Crystal Structure of the ATP-dependent Clp Protease ClpC from Clostridium difficile To be Published
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