SARS-CoV-2 spike receptor binding domain bound with SIN1 ACE2 (REAL)

Molecular system

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: 195.72 ns
Frames: 19,573
Composition: Molecules of interest
ACE2, RBDProtein · 2 chains12,596 atoms791 residues
Environment
Anions 1Ions
Total12,598 atoms793 residues
Box dimensions: Triclinic
a12.38nm
b11.672nm
c10.108nm

Sequences

Sequence 1Protein · 597 residues

FTTEDLAKIF LDEFNSEAEN LSYQSSLASW DYNTNINDEN VQKMDEAGAK WSAFYEEQSK LAKNYPLEQI QNVTVKLQLQ ILQQSGSPVL SEDKSKRLNS ILNAMSTIYS TGKVCKPNKP HECLLLEPGL DNIMGTSKDY SERLWAWEGW 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 WRWMVFKGEI PKEEWMKKWW EMKRKIVGVV EPVPHDETYC DPASLFHVAN DYSFIRYYTR TIFEFQFHEA LCRIAQHDGP LHKCDISNST DAGKKLHQML SVGKSQAWTK TLEDIVDSRN MDVGPLLRYF EPLYTWLQEQ NRKSYVGWNT DWSPYSD

Sequence 2Protein · 194 residues

NLCPFGEVFN ATRFASVYAW NRKRISNCVA DYSVLYNSAS FSTFKCYGVS PTKLNDLCFT NVYADSFVIR GDEVRQIAPG QTGKIADYNY KLPDDFTGCV IAWNSNNLDS KVGGNYNYLY RLFRKSNLKP FERDISTEIY QAGSTPCNGV EGFNCYFPLQ SYGFQPTNGV GYQPYRVVVL SFELLHAPAT VCGP

Run	Outputs
replica 1	Trajectory Analyses

Files

30 files · 3.6 GB

All files3.6 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

SARS-CoV-2 spike receptor binding domain bound with SIN1 ACE2 (REAL)

Description

Molecular system

Sequences

Experiments

Files

Contributors