Spike mutation A222V; UDD, align double

Molecular system

Starting structure: 6VXXPDB 6VXX(opens in a new tab)
Force field: CHARMM36TIP3P
Engine: GROMACS 2020
Method: Classical MD
Ensemble: NPT
Temperature: 300 K
Timestep: 2 fs
Length: 500 ns
Frames: 100
Composition: Molecules of interest
SpikeProtein · 3 chains51,018 atoms3,303 residues
Total51,018 atoms3,303 residues
Box dimensions: a999nm
b999nm
c999nm

Sequences

Sequence 1Protein · 669 residues

LPLVSSQCVN LTTRTQLPPA YTNSFTRGVY YPDKVFRSSV LHSTQDLFLP FFSNVTWFHA IHVSGTNGTK RFDNPVLPFN DGVYFASTEK SNIIRGWIFG TTLDSKTQSL LIVNNATNVV IKVCEFQFCN DPFLGVYYHK NNKSWMESEF RVYSSANNCT FEYVSQPFLM DLEGKQGNFK NLREFVFKNI DGYFKIYSKH TPINLVRDLP QGFSVLEPLV DLPIGINITR FQTLLALHRS YLTPGDSSSG WTAGAAAYYV GYLQPRTFLL KYNENGTITD AVDCALDPLS ETKCTLKSFT VEKGIYQTSN FRVQPTESIV RFPNITNLCP FGEVFNATRF ASVYAWNRKR ISNCVADYSV LYNSASFSTF KCYGVSPTKL NDLCFTNVYA DSFVIRGDEV RQIAPGQTGK IADYNYKLPD DFTGCVIAWN SNNLDSKVGG NYNYLYRLFR KSNLKPFERD ISTEIYQAGS TPCNGVEGFN CYFPLQSYGF QPTNGVGYQP YRVVVLSFEL LHAPATVCGP KKSTNLVKNK CVNFNFNGLT GTGVLTESNK KFLPFQQFGR DIADTTDAVR DPQTLEILDI TPCSFGGVSV ITPGTNTSNQ VAVLYQGVNC TEVPVAIHAD QLTPTWRVYS TGSNVFQTRA GCLIGAEHVN NSYECDIPIG AGICASYQT

Sequence 2Protein · 139 residues

SQSIIAYTMS LGAENSVAYS NNSIAIPTNF TISVTTEILP VSMTKTSVDC TMYICGDSTE CSNLLLQYGS FCTQLNRALT GIAVEQDKNT QEVFAQVKQI YKTPPIKDFG GFNFSQILPD PSKPSKRSFI EDLLFNKVT

Sequence 3Protein · 293 residues

KFNGLTVLPP LLTDEMIAQY TSALLAGTIT SGWTFGAGAA LQIPFAMQMA YRFNGIGVTQ NVLYENQKLI ANQFNSAIGK IQDSLSSTAS ALGKLQDVVN QNAQALNTLV KQLSSNFGAI SSVLNDILSR LDKVEAEVQI DRLITGRLQS LQTYVTQQLI RAAEIRASAN LAATKMSECV LGQSKRVDFC GKGYHLMSFP QSAPHGVVFL HVTYVPAQEK NFTTAPAICH DGKAHFPREG VFVSNGTHWF VTQRNFYEPQ IITTDNTFVS GNCDVVIGIV NNTVYDPLQP ELD

Run	Outputs
replica 1	Trajectory Analyses
replica 2	Trajectory Analyses
replica 3	Trajectory Analyses

Spike mutation A222V; UDD, align double

Description

Molecular system

Sequences

Experiments

Files

Contributors