8DII
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8DIE
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8DIF
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![BU of 8dif by Molmil](/molmil-images/mine/8dif) | |
8DIB
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8DIG
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8DIH
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![BU of 8dih by Molmil](/molmil-images/mine/8dih) | Virtual screening for novel SARS-CoV-2 main protease non-covalent and covalent inhibitors | Descriptor: | (1P,1'R)-1-(isoquinolin-4-yl)-2',3'-dihydrospiro[imidazolidine-4,1'-indene]-2,5-dione, 3C-like proteinase nsp5 | Authors: | Singh, I, Shoichet, B.K. | Deposit date: | 2022-06-29 | Release date: | 2023-06-28 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.12 Å) | Cite: | Large library docking for novel SARS-CoV-2 main protease non-covalent and covalent inhibitors. Protein Sci., 32, 2023
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8DIC
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![BU of 8dic by Molmil](/molmil-images/mine/8dic) | |
8DID
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5W6Q
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![BU of 5w6q by Molmil](/molmil-images/mine/5w6q) | |
7TXT
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![BU of 7txt by Molmil](/molmil-images/mine/7txt) | Structure of human serotonin transporter bound to small molecule '8090 in lipid nanodisc and NaCl | Descriptor: | 1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazine, 15B8 Fab heavy chain, 15B8 Fab light chain, ... | Authors: | Singh, I, Seth, A, Billesboelle, C.B, Braz, J, Rodriguiz, R.M, Roy, K, Bekele, B, Craik, V, Huang, X.P, Boytsov, D, Lak, P, O'Donnell, H, Sandtner, W, Roth, B.L, Basbaum, A.I, Wetsel, W.C, Manglik, A, Shoichet, B.K, Rudnick, G. | Deposit date: | 2022-02-09 | Release date: | 2023-03-15 | Last modified: | 2024-03-27 | Method: | ELECTRON MICROSCOPY (3 Å) | Cite: | Structure-based discovery of conformationally selective inhibitors of the serotonin transporter. Cell, 186, 2023
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5VBS
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![BU of 5vbs by Molmil](/molmil-images/mine/5vbs) | Structural basis for a six letter alphabet including GATCKX | Descriptor: | DNA (5'-D(*CP*TP*TP*AP*TP*(DX)P*(DX)P*T)-3'), DNA (5'-D(P*AP*(93D)P*(93D)P*AP*TP*AP*AP*G)-3'), reverse transcriptase catalytic fragment | Authors: | Singh, I, Georgiadis, M.M. | Deposit date: | 2017-03-30 | Release date: | 2018-03-07 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.749 Å) | Cite: | Structure and Biophysics for a Six Letter DNA Alphabet that Includes Imidazo[1,2-a]-1,3,5-triazine-2(8H)-4(3H)-dione (X) and 2,4-Diaminopyrimidine (K). ACS Synth Biol, 6, 2017
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6DPX
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![BU of 6dpx by Molmil](/molmil-images/mine/6dpx) | X-ray crystal structure of AmpC beta-lactamase with inhibitor | Descriptor: | (3-{[(3-chloro-2-hydroxyphenyl)sulfonyl]amino}phenyl)acetic acid, Beta-lactamase | Authors: | Singh, I. | Deposit date: | 2018-06-09 | Release date: | 2018-07-04 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Ultra-large library docking for discovering new chemotypes. Nature, 566, 2019
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6DPZ
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![BU of 6dpz by Molmil](/molmil-images/mine/6dpz) | X-ray crystal structure of AmpC beta-lactamase with inhibitor | Descriptor: | (1R,2S)-2-{[(pyrrolidin-1-yl)sulfonyl]amino}cyclooctane-1-carboxylic acid, Beta-lactamase | Authors: | Singh, I. | Deposit date: | 2018-06-09 | Release date: | 2018-07-04 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Ultra-large library docking for discovering new chemotypes. Nature, 566, 2019
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6DPT
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6DPY
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![BU of 6dpy by Molmil](/molmil-images/mine/6dpy) | X-ray crystal structure of AmpC beta-lactamase with inhibitor | Descriptor: | 4-{[(4R)-6-fluoro-3,4-dihydro-2H-1-benzopyran-4-yl]sulfamoyl}-2,5-dimethylfuran-3-carboxylic acid, Beta-lactamase | Authors: | Singh, I. | Deposit date: | 2018-06-09 | Release date: | 2018-07-04 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.91 Å) | Cite: | Ultra-large library docking for discovering new chemotypes. Nature, 566, 2019
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5W6K
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![BU of 5w6k by Molmil](/molmil-images/mine/5w6k) | Structure of mutant Taq Polymerase incorporating unnatural base pairs Z:P | Descriptor: | (1R)-1-[6-amino-5-(dihydroxyamino)-2-hydroxypyridin-3-yl]-1,4-anhydro-2-deoxy-5-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-D-erythro-pentitol, DNA (5'-D(*GP*AP*CP*CP*AP*CP*GP*GP*CP*GP*CP*(DOC))-3'), DNA (5'-D(P*(1WA)P*GP*GP*CP*GP*CP*CP*GP*TP*GP*GP*TP*C)-3'), ... | Authors: | Singh, I, Georgiadis, M.M. | Deposit date: | 2017-06-16 | Release date: | 2018-07-18 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.339 Å) | Cite: | Snapshots of an evolved DNA polymerase pre- and post-incorporation of an unnatural nucleotide. Nucleic Acids Res., 46, 2018
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6B1R
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6B1S
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6B1Q
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![BU of 6b1q by Molmil](/molmil-images/mine/6b1q) | |
4M95
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![BU of 4m95 by Molmil](/molmil-images/mine/4m95) | |
4M94
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![BU of 4m94 by Molmil](/molmil-images/mine/4m94) | |
4XPC
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![BU of 4xpc by Molmil](/molmil-images/mine/4xpc) | |
4XO0
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![BU of 4xo0 by Molmil](/molmil-images/mine/4xo0) | |
4XPE
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![BU of 4xpe by Molmil](/molmil-images/mine/4xpe) | |
4XNO
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![BU of 4xno by Molmil](/molmil-images/mine/4xno) | Crystal structure of 5'-CTTATPPPZZZATAAG | Descriptor: | DNA (5'-D(*CP*TP*(BRU)P*AP*TP*(1WA)P*(1WA)P*(1WA)P*(1W5)P*(1W5)P*(1W5)P*AP*TP*AP*AP*G)-3') | Authors: | Georgiadis, M.M, Singh, I. | Deposit date: | 2015-01-15 | Release date: | 2015-05-27 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.985 Å) | Cite: | Structural basis for a six nucleotide genetic alphabet. J. Am. Chem. Soc., 137, 2015
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