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
|
|
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
|
|
5W6Q
 | |
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
|
|
4M95
 | |
4M94
 | |
8DIB
 | |
8DIF
 | |
8DIG
 | |
8DIC
 | |
8DIE
 | |
8DII
 | |
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
|
|
8DID
 | |
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
|
|
6B1R
 | |
6B1Q
 | |
6B1S
 | |
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
|
|
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
|
|
6DPT
 | |
7LOE
 | | T4 lysozyme mutant L99A in complex with 1-fluoranylnaphthalene | | Descriptor: | 1-fluoranylnaphthalene, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BETA-MERCAPTOETHANOL, ... | | Authors: | Kamenik, A.S, Singh, I, Lak, P, Balius, T.E, Liedl, K.R, Shoichet, B.K. | | Deposit date: | 2021-02-10 | | Release date: | 2021-05-19 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.01 Å) | | Cite: | Energy penalties enhance flexible receptor docking in a model cavity.
Proc.Natl.Acad.Sci.USA, 118, 2021
|
|
7LOA
 | | T4 lysozyme mutant L99A in complex with 3-fluoroiodobenzene | | Descriptor: | 1-fluoranyl-3-iodanyl-benzene, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BETA-MERCAPTOETHANOL, ... | | Authors: | Kamenik, A.S, Singh, I, Lak, P, Balius, T.E, Liedl, K.R, Shoichet, B.K. | | Deposit date: | 2021-02-09 | | Release date: | 2021-05-19 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.07 Å) | | Cite: | Energy penalties enhance flexible receptor docking in a model cavity.
Proc.Natl.Acad.Sci.USA, 118, 2021
|
|
7LOF
 | | T4 lysozyme mutant L99A in complex with 2-butylthiophene | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-butylthiophene, BETA-MERCAPTOETHANOL, ... | | Authors: | Kamenik, A.S, Singh, I, Lak, P, Balius, T.E, Liedl, K.R, Shoichet, B.K. | | Deposit date: | 2021-02-10 | | Release date: | 2021-05-19 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.05 Å) | | Cite: | Energy penalties enhance flexible receptor docking in a model cavity.
Proc.Natl.Acad.Sci.USA, 118, 2021
|
|
7LX9
 | | T4 lysozyme mutant L99A | | Descriptor: | (but-3-en-1-yl)benzene, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Lysozyme | | Authors: | Kamenik, A.S, Singh, I, Lak, P, Balius, T.E, Liedl, K.R, Shoichet, B.K. | | Deposit date: | 2021-03-03 | | Release date: | 2021-05-19 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.19 Å) | | Cite: | Energy penalties enhance flexible receptor docking in a model cavity.
Proc.Natl.Acad.Sci.USA, 118, 2021
|
|
