SARS-CoV-2 spike receptor binding domain bound with Pangolin 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 chains12,543 atoms790 residues
Environment
Anions 1Ions
Total12,545 atoms792 residues
Box dimensions: Triclinic
a11.151nm
b11.151nm
c11.151nm

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 · 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

27 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

Description

Molecular system

Sequences

Experiments

Files

Contributors