SARS-CoV-2 spike receptor binding domain bound with Pangolin 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: 200 ns
Frames: 20,001
Composition: Molecules of interest
ACE2, RBDProtein · 2 chains12,551 atoms791 residues
Environment
Anions 1Ions
Total12,553 atoms793 residues
Box dimensions: Triclinic
a11.118nm
b11.118nm
c11.118nm

Sequences

Sequence 1Protein · 597 residues

STSDEEAKTF LEKFNSEAEE LSYQSSLASW NYNTNITDEN VQKMNVAGAK WSTFYEEQSK IAKNYQLQNI QNDTIKRQLQ ALQLSGSSAL SADKNQRLNT ILNTMSTIYS TGKVCNPGNP QECSLLEPGL DNIMESSKDY NERLWAWEGW RSEVGKQLRP LYEEYVVLKN EMARANHYED YGDYWRGDYE AEGANGYNYS RDHLIEDVEH IFTQIKPLYE HLHAYVRAKL MDNYPSHISP TGCLPAHLLG DMWGRFWTNL YPLTVPFRQK PNIDVTDAMV NQTWDANRIF KEAEKFFVSV GLPKMTQTFW ENSMLTEPGD GRKVVCHPTA WDLGKHDFRI KMCTKVTMDD FLTAHHEMGH IQYDMAYAMQ PYLLRNGANE GFHEAVGEIM SLSAATPKHL KNIGLLPPDF YEDNETEINF LLKQALTIVG TLPFTYMLEK WRWMVFSGQI PKEQWMKKWW EMKREIVGVV EPVPHDETYC DPASLFHVAN DYSFIRYYTR TIYQFQFQEA LCQTAKHEGP LHKCDISNSA EAGQKLLQML SLGKSKPWTL ALERVVGTKN MDVRPLLNYF EPLLTWLKEQ NKNSFVGWNT DWSPYAA

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 · 3.7 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 Pangolin ACE2 (REAL)

Description

Molecular system

Sequences

Experiments

Files

Contributors