SARS-CoV-2 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 chains12,582 atoms790 residues
Environment
Anions 1Ions
Total12,584 atoms792 residues
Box dimensions: Triclinic
a11.289nm
b11.289nm
c11.289nm

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 · 193 residues

NLCPFGEVFN ATKFPSVYAW ERKKISNCVA DYSVLYNSTF FSTFKCYGVS ATKLNDLCFS NVYADSFVVK GDDVRQIAPG QTGVIADYNY KLPDDFMGCV LAWNTRNIDA TSTGNYNYKY RLFRKSNLKP FERDISTEIY QAGSTPCNGV EGFNCYFPLQ SYGFQPTNGV GYQPYRVVVL SFELLNAPTV CGP

Run	Outputs
replica 1	Trajectory Analyses

Files

29 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

SARS-CoV-2 spike receptor binding domain bound with SIN3 ACE2

Description

Molecular system

Sequences

Experiments

Files

Contributors