SARS-CoV-2 spike receptor binding domain bound with PUS 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 chains12,570 atoms790 residues
Environment
Anions 1Ions
Total12,572 atoms792 residues
Box dimensions: Triclinic
a12.263nm
b11.562nm
c10.013nm

Sequences

Sequence 1Protein · 597 residues

SITEDKAKKF LNDFNSEAED LSYQSSLASW DYNTNISDEN VQKMDEAGAK WSAFYEEQSK IAKNYPLEEI QTDIVKRQLQ ILQQSGSPVL SEDKSKRLNS ILNAMSTIYS TGKVCKPNNP QECLLLEPGL DNIMGTSKDY HERLWAWEGW RAEVGKQLRP LYEEYVVLKN EMARGYHYED YGDYWRRDYE TEESSGPGYS RDQLMKDVDR IFTEIKPLYE HLHAYVRAKL MDTYPLHISP TGCLPAHLLG DMWGRFWTNL YPLTVPFGQK PNIDVTDEMV KQGWDANRIF KEAEKFFVSV GLPNMTEGFW NNSMLTEPGD GRKVVCHPTA WDLGKGDFRI KMCTKVTMED FLTAHHEMGH IQYDMAYASQ PYLLRNGANE GFHEAVGEVM SLSVATPKHL KTMGLLSPDF REDDETEINF LLKQALNIVG TLPFTYMLEK WRWMVFKGEI PKEEWMKKWW EMKREIVGVV EPVPHDETYC DPASLFHVAN DYSFIRYYTR TIFEFQFHEA LCRIAQHNGP LHKCDISNST DAGKKLHQML SVGKSQAWTK TLEDIVGSRN MDVGPLLRYF KPLYTWLQEQ SRKSYVGWNT 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 PUS ACE2

Description

Molecular system

Sequences

Experiments

Files

Contributors