Galaxy History ' Docking'


DatasetAnnotation
2: Ligand.sdf
178 lines
format: txt, database: ?
Info:
uploaded txt file
2VCS_ISZ_A_1252
RCSB PDB01151509093D
Coordinates from PDB:2VCS:A:1252 Model:1 without hydrogens
10 10 0 0 0 0 999 V2000
14.3370 56.6410 14.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1820 55.7400 14.6650 C 0 0 0 0 0 0 0 0 0 0 0 0
3: 2vcs.pdb
4,912 lines
format: txt, database: ?
Info:
uploaded txt file
HEADER OXIDOREDUCTASE 26-SEP-07 2VCS
TITLE STRUCTURE OF ISONIAZID (INH) BOUND TO CYTOSOLIC SOYBEAN
TITLE 2 ASCORBATE PEROXIDASE MUTANT H42A
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: ASCORBATE PEROXIDASE;
COMPND 3 CHAIN: A;
4: Optimize on data 2
47 lines
format: text, database: ?
REMARK 99 electronic Ligand Builder and Optimisation Workbench (eLBOW)
REMARK 99 - a module of PHENIX version 1.8.4-1496 (Mon Oct 4 12:30:00 2013)
REMARK 99 - file written: Sat Jun 4 08:14:07 2016
REMARK 99
REMARK 99 Input file: ligand-normal.pdb
REMARK 99 Quantum optimisation: True
5: Generate Conformers on data 2
396 lines
format: text, database: ?
2VCS_ISZ_A_1252
OpenBabel06041608133D
Coordinates from PDB:2VCS:A:1252 Model:1 without hydrogens
15 15 0 0 0 0 0 0 0 0999 V2000
14.3370 56.6410 14.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1820 55.7400 14.6650 C 0 0 0 0 0 0 0 0 0 0 0 0
6: output_link
17,374 lines
format: zip, database: ?
Info:
in sdfATOM 307 CA TRP A 41 0.576 1.204 -2.538 1.00 0.00 0.191 C
0.576,1.204,-2.538
Docking_inbuilt_optimization/./0000775000076600007660000000000012724440337016505 5
ustar galaxygalaxy
Docking_inbuilt_optimization/./complex-Docking_inbuilt_optimization-6.pdb0000664000076600007660000037310012724440337026722 0
ustar galaxygalaxy
ATOM 1 N GLY A 2 13.522 -14.853 -4.234 1.00 0.00
ATOM 2 CA GLY A 2 14.182 -14.306 -5.455 1.00 0.00
7: output_link
17,374 lines
format: zip, database: ?
Docking_Without_optimization/./0000775000076600007660000000000012724440357016504 5
ustar galaxygalaxy
Docking_Without_optimization/./Docking_Without_optimization-vina.log0000664000076600007660000000312112724440357026046 0
ustar galaxygalaxy
#################################################################
# If you used AutoDock Vina in your work, please cite: #
8: Docking_result
17,374 lines
format: zip, database: ?
Info:
ATOM 307 CA TRP A 41 0.576 1.204 -2.538 1.00 0.00 0.191 C
0.576,1.204,-2.538
Docking_Advanced/./0000775000076600007660000000000012724440466013741 5
ustar galaxygalaxy
Docking_Advanced/./complex-Docking_Advanced-1.pdb0000664000076600007660000037310012724440466021402 0
ustar galaxygalaxy
ATOM 1 N GLY A 2 13.522 -14.853 -4.234 1.00 0.00
ATOM 2 CA GLY A 2 14.182 -14.306 -5.455 1.00 0.00
16: 3D Visualization on data 3
1001 bytes
format: html, database: ?
HTML file
18: Docking Result
17,374 lines
format: zip, database: ?
Info:
in sdfATOM 307 CA TRP A 41 0.576 1.204 -2.538 1.00 0.00 0.191 C
0.576,1.204,-2.538
Docking_inbuilt_optimization/./0000775000076600007660000000000012725237227016510 5
ustar galaxygalaxy
Docking_inbuilt_optimization/./complex-Docking_inbuilt_optimization-6.pdb0000664000076600007660000037310012725237226026724 0
ustar galaxygalaxy
ATOM 1 N GLY A 2 13.522 -14.853 -4.234 1.00 0.00
ATOM 2 CA GLY A 2 14.182 -14.306 -5.455 1.00 0.00