MDBind 4aa1

Molecular system

Starting structure: 4AA1PDB 4AA1(opens in a new tab)
Force field: Amber ff14SB, GAFFTIP3P
Engine: Amber 20
Method: Classical MD
Timestep: 2 fs
Frames: 500
Composition: Molecules of interest
ProteinProtein · 1 chain9,560 atoms598 residues
OtherOther76 atoms
Total9,637 atoms600 residues
Box dimensions: a9.868nm
b8.146nm
c9.366nm

Sequences

Sequence 1Protein · 598 residues

ALVKEEIQAK EYLENLNKEL AKRTNVETEA AWAYGSNITD ENEKKKNEIS AELAKFMKEV ASDTTKFQWR SYQSEDLKRQ FKALTKLGYA ALPEDDYAEL LDTLSAMESN FAKVKVCDYK DSTKCDLALD PEIEEVISKS RDHEELAYYW REFYDKAGTA VRSQFERYVE LNTKAAKLNN FTSGAEAWLD EYEDDTFEQQ LEDIFADIRP LYQQIHGYVR FRLRKHYGDA VVSETGPIPM HLLGNMWAQQ WSEIADIVSP FPEKPLVDVS AEMEKQGYTP LKMFQMGDDF FTSMNLTKLP QDFWDKSIIE KPTDGRDLVC HASAWDFYLT DDVRIKQCTR VTQDQLFTVH HELGHIQYFL QYQHQPFVYR TGANPGFHEA VGDVLSLSVS TPKHLEKIGL LKDYVRDDEA RINQLFLTAL DKIVFLPFAF TMDKYRWSLF RGEVDKANWN CAFWKLRDEY SGIEPPVVRS EKDFDAPAKY HISADVEYLR YLVSFIIQFQ FYKSACIKAG QYDPDNVELP LDNCDIYGSA AAGAAFHNML SMGASKPWPD ALEAFNGERI MSGKAIAEYF EPLRVWLEAE NIKNNVHIGW TTSNKCVS

Run	Outputs
replica 1	Trajectory Analyses
replica 2	Trajectory Analyses
replica 3	Trajectory Analyses
replica 4	Trajectory Analyses
replica 5	Trajectory Analyses
replica 6	Trajectory Analyses
replica 7	Trajectory Analyses
replica 8	Trajectory Analyses
replica 9	Trajectory Analyses
replica 10	Trajectory Analyses

Files

41 files · 193 MB

All files193 MB

trajectory.binBIN
pca_trajectory_01.binBIN
pca_trajectory_02.binBIN
pca_trajectory_03.binBIN
pca_trajectory_04.binBIN
pca_trajectory_05.binBIN
pca_trajectory_06.binBIN
pca_trajectory_07.binBIN
pca_trajectory_08.binBIN
pca_trajectory_09.binBIN

Contributors

Research groups: Institute of Organic and Analytical chemistry, Orleans, FranceJanssen/Johnson & Johnson
Contact: For any questions please send a mail to plibouba@its.jnj.com

Description

Molecular system

Sequences

Experiments

Files

Contributors