SIN2 Angiotensin-converting enzyme 2 (ACE2)

Open

Vito Genna;

MD-A001NH

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 chain9,596 atoms597 residues
Environment
Anions 1Ions
Total9,598 atoms599 residues
Box dimensions: Triclinic
a9.715nm
b9.159nm
c7.932nm

Sequences

Sequence 1Protein · 597 residues

STTEDRAKTF LDEFNSEAEN LSYQSSLASW 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 IQYDMVYASQ PYLLRNGANE GFHEAVGEVM SLSVATPKHL KTMGLLSPDF HEDNETEINF LLKQALNIVG TLPFTYMLEK WRWMVFKGEI PKEEWMKKWW EMKRKIVGVV EPVPHDETYC DPASLFHVAN DYSFIRYYTR TIFEFQFHEA LCRIAQHDGP LHKCDISNST DAGKKLHQML SVGKSQAWTK TLEDIVDSRN MDVGPLLRYF EPLYTWLQEQ NRKSYVGWNT DWSPYSD

Experiments

Run	Outputs
replica 1	Trajectory Analyses

Files

31 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