SARS-CoV-2 spike receptor binding domain bound with ZIBB 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: 196.16 ns
Frames: 19,617
Composition: Molecules of interest
ACE2, RBDProtein · 2 chains12,518 atoms791 residues
Environment
Anions 1Ions
Total12,520 atoms793 residues
Box dimensions: Triclinic
a12.376nm
b11.668nm
c10.105nm

Sequences

Sequence 1Protein · 597 residues

STTEELAKTF LETFNYEAQE LSYQSSVASW NYNTNITDEN AKNMNEAGAK WSAYYEEQSK LAQTYPLAEI QDAKIKRQLQ ALQQSGSSVL SADKSQRLNT ILNAMSTIYS TGKACNPNNP QECLLLEPGL DNIMENSKDY NERLWAWEGW RAEVGKQLRP LYEEYVALKN EMARANNYED YGDYWRGDYE EEWTGGYNYS RNQLIQDVED TFEQIKPLYQ HLHAYVRAKL MDTYPSRISR TGCLPAHLLG DMWGRFWTNL YPLTVPFGQK PNIDVTDAMV NQNWDARRIF KEAEKFFVSV GLPNMTQGFW ENSMLTEPGD GRKVVCHPTA WDLGKGDFRI KMCTKVTMDD FLTAHHEMGH IQYDMAYAAQ PFLLRNGANE GFHEAVGEIM SLSAATPNHL KTIGLLSPAF SEDNETEINF LLKQALTIVG TLPFTYMLEK WRWMVFKGAI PKEQWMQKWW EMKRNIVGVV EPVPHDETYC DPASLFHVAN DYSFIRYYTR TIYQFQFQEA LCQIAKHEGP LHKCDISNST EAGKKLLEML SLGRSEPWTL ALERVVGAKN MNVTPLLNYF EPLFTWLKEQ NRNSFVGWDT DWRPYSD

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 · 3.6 GB

All files3.6 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 ZIBB ACE2 (REAL)

Description

Molecular system

Sequences

Experiments

Files

Contributors