SIN3 Angiotensin-converting enzyme 2 (ACE2)

Open

Vito Genna;

MD-A001NI

Created: 21 Apr 2020
License: This trajectory dataset is released under a Creative Commons Attribution 4.0 International Public License (opens in a new tab)

Description

Theoretical model generated using Modeller from the PDB 6vw1

Starting structure: 6VW1PDB 6VW1(opens in a new tab)
Engine: GROMACS 2019.1
Method: Classical MD
Ensemble: NPT
Temperature: 310 K
Timestep: 2 fs
Length: 200 ns
Frames: 20,001
Composition: Molecules of interest
ACE2Protein · 1 chain9,597 atoms597 residues
Environment
Anions 1Ions
Total9,599 atoms599 residues
Box dimensions: Triclinic
a9.767nm
b9.209nm
c7.975nm

Sequences

Sequence 1Protein · 597 residues

STTEDEAKIF LDKFNTKAED LSHQSSLASW DYNTNINDEN VQKMDEAGAK WSAFYEEQSK LAKNYPLEQI QNVTVKLQLQ ILQQSGSPVL SEDKSKRLNS ILNAMSTIYS TGKVCKPNKP HECLLLEPGL DNIMGTSKDY NERLWAWEGW RAEVGKQLRP LYEEYVVLKN EMARGYHYED YGDYWRRDYE TEESPGPGYS RDQLMKDVER IFTEIKPLYE HLHAYVRAKL MDTYPFHISP TGCLPAHLLG DMWGRFWTNL YPLTVPFGQK PNIDVTDEML KQGWDADRIF KEAEKFFVSV GLPNMTEGFW NNSMLTEPGD GRKVVCHPTA WDLGKGDFRI KMCTKVTMED FLTAHHEMGH IQYDMAYASQ PYLLRNGANE GFHEAVGEVM SLSVATPKHL KTMGLLSPDF REDNETEINF LLKQALNIVG TLPFTYMLEK WMWMVFKGEI PKEEWMKKWL EMKRKIVGVV EPVPHDETYC DPASLFHVAN DYSFIRYYTR TIFEFQFHEA LCRIAQHDGP LHKCDISNST DAGKKLHQML SVGKSKAWTE TLKDIVDSRN MDVGPLLRYF EPLYTWLQEQ NRKSYVGWNT DWSPYSD

Experiments

Run	Outputs
replica 1	Trajectory Analyses

Files

30 files · 2.8 GB

All files2.8 GB

average.pdbPDB
firstFrame.pdbPDB
structure.pdbPDB
trajectory.xtcXTC
noelem.pdbPDB
pocket_01.pdbPDB
pocket_10.pdbPDB
pocket_02.pdbPDB
pocket_03.pdbPDB
pocket_04.pdbPDB

Contributors

Research groups: IRB Barcelona, Orozco lab

Description

Molecular system

Sequences

Experiments

Files

Contributors