SARS-CoV-2 spike receptor binding domain bound with AFFINIS 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: 178.97 ns
Frames: 17,898
Composition: Molecules of interest
ACE2, RBDProtein · 2 chains12,573 atoms791 residues
Environment
Anions 1Ions
Total12,575 atoms793 residues
Box dimensions: Triclinic
a11.43nm
b11.43nm
c11.43nm

Sequences

Sequence 1Protein · 597 residues

STTEDRAKIF LDNFNHEAED LSYQSSLASW EYNTNISDEN VQKMDEAGAK WSAFYEEQSK LAKNYPLEEI QTVTVKLQLQ ILQQSGSPVL SEDKSKRLNS ILNAMSTIYS TGKVCKPNNP QECLLLEPGL DNIMGTSKDY SERLWAWEGW RAEVGKQLRP LYEEYVVLKN EMARGYHYED YGDYWRRDYE TEESPGPGYS RDQLMKDVER IFTEIKPLYE HLHAYVRTKL MDTYPFHISP TGCLPAHLLG DMWGRFWTNL YPLTVPFGQK PNIDVTDAML NQGWDADRVF KEAEKFFVSV GLPNMTEGFW NNSMLTEPGD GRKVVCHPTA WDLGKDDFRI KMCTKVTMED FLTAHHEMGH IQYDMDRASQ PYLLRNGANE GFHEAVGEVM SLSVATPKHL KTMGLLSPDF REDNETEINF LLKQALNIVG TLPFTYMLEK WRWMVFKGEI PKEEWMKKWW EMKRDIVGVV EPVPHDETYC DPASLFHVAN DYSFIRYYTR TIFEFQFHEA LCRIAQHDGP LHKCDISNST DAGKKLHQML SVGKSQPWTV TLKDIVDSRN MDVGPLLRYF EPLYTWLQEQ NRKSHVGWNT DWSPYAD

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

28 files · 3.3 GB

All files3.3 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 AFFINIS ACE2 (REAL)

Description

Molecular system

Sequences

Experiments

Files

Contributors