Bat-SARSr-CoV RATG13 spike receptor binding domain bound with SIN3 ACE2

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: 200 ns
Frames: 20,001
Composition: Molecules of interest
ACE2, RBDProtein · 2 chains12,601 atoms791 residues
Environment
Anions 1Ions
Total12,603 atoms793 residues
Box dimensions: Triclinic
a12.334nm
b11.629nm
c10.071nm

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

Sequence 2Protein · 194 residues

NLCPFGEVFN ATTFASVYAW NRKRISNCVA DYSVLYNSTS FSTFKCYGVS PTKLNDLCFT NVYADSFVIT GDEVRQIAPG QTGKIADYNY KLPDDFTGCV IAWNSKHIDA KEGGNFNYLY RLFRKANLKP FERDISTEIY QAGSKPCNGQ TGLNCYYPLY RYGFYPTDGV GHQPYRVVVL SFELLNAPAT VCGP

Run	Outputs
replica 1	Trajectory Analyses

Files

31 files · 3.7 GB

All files3.7 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

Bat-SARSr-CoV RATG13 spike receptor binding domain bound with SIN3 ACE2

Description

Molecular system

Sequences

Experiments

Files

Contributors