Molecular Dynamics of co-varying residues

All pairs of inter-protein co-varying, putatively energetically compensated variants, where at least one member of the pair was reported in MITOMAP as pathogenic, were simulated by classical molecular dynamics techniques. For each pair, ten replicas of simulation of the wild-type, single and double mutant proteins were performed. The PDB identifiers together with the side chain symbols are also reported.

Link ID Protein 1 Mutation 1 Protein 2 Mutation 2 PDB ID Chain 1 Chain 2
MD1 MT-ND1 V144I MT-ND3 N10H 5xtc s j
MD2 MT-ND1 A64V MT-ND3 S45T 5xtc s j
MD3 MT-ND1 V305L MT-ND3 N10D 5xtc s j
MD4 MT-ND1 V144I MT-ND3 N10K 5xtc s j
MD5 MT-ND1 K62Q MT-ND3 S45P 5xtc s j
MD6 MT-ND1 K62M MT-ND3 S45P 5xtc s j
MD7 MT-ND1 V144I MT-ND3 N10I 5xtc s j
MD8 MT-ND1 N126D MT-ND3 S45P 5xtc s j
MD9 MT-ND1 A64P MT-ND3 S45P 5xtc s j
MD10 MT-ND1 A64V MT-ND3 S45C 5xtc s j
MD11 MT-ND1 N126I MT-ND3 S45P 5xtc s j
MD12 MT-ND1 A64T MT-ND3 S45P 5xtc s j
MD13 MT-ND1 V305G MT-ND3 N10D 5xtc s j
MD14 MT-ND1 V144G MT-ND3 N10D 5xtc s j
MD15 MT-ND1 A64S MT-ND3 S45Y 5xtc s j
MD16 MT-ND1 N126S MT-ND3 S45P 5xtc s j
MD17 MT-ND1 V144I MT-ND3 N10D 5xtc s j
MD18 MT-ND1 V305F MT-ND3 N10D 5xtc s j
MD19 MT-ND1 V305I MT-ND3 N10D 5xtc s j
MD20 MT-ND1 V144F MT-ND3 N10D 5xtc s j
MD21 MT-ND1 A64V MT-ND3 S45P 5xtc s j
MD22 MT-ND1 V144A MT-ND3 N10D 5xtc s j
MD23 MT-ND1 V144I MT-ND3 N10Y 5xtc s j
MD24 MT-ND1 K62N MT-ND3 S45P 5xtc s j
MD25 MT-ND1 V144I MT-ND3 N10S 5xtc s j
MD26 MT-ND1 K62T MT-ND3 S45P 5xtc s j
MD27 MT-ND1 A64S MT-ND3 S45T 5xtc s j
MD28 MT-ND1 A64S MT-ND3 S45F 5xtc s j
MD29 MT-ND1 N126K MT-ND3 S45P 5xtc s j
MD30 MT-ND1 K62E MT-ND3 S45P 5xtc s j
MD31 MT-ND1 N126Y MT-ND3 S45P 5xtc s j
MD32 MT-ND1 N126T MT-ND3 S45P 5xtc s j
MD33 MT-ND1 A64V MT-ND3 S45F 5xtc s j
MD34 MT-ND1 V144L MT-ND3 N10D 5xtc s j
MD35 MT-ND1 N126H MT-ND3 S45P 5xtc s j
MD36 MT-ND1 V144D MT-ND3 N10D 5xtc s j
MD37 MT-ND1 A64V MT-ND3 S45A 5xtc s j
MD38 MT-ND1 V144I MT-ND3 N10T 5xtc s j
MD39 MT-ND1 A64S MT-ND3 S45C 5xtc s j
MD40 MT-ND1 A64G MT-ND3 S45P 5xtc s j
MD41 MT-ND1 V305A MT-ND3 N10D 5xtc s j
MD42 MT-ND1 A64V MT-ND3 S45Y 5xtc s j
MD43 MT-ND1 A64D MT-ND3 S45P 5xtc s j
MD44 MT-ND1 A64S MT-ND3 S45A 5xtc s j
MD45 MT-ND1 V305D MT-ND3 N10D 5xtc s j
MD46 MT-ND1 A64S MT-ND3 S45P 5xtc s j
MD1 MT-ND6 T71A MT-ND4L A71T 5xtc m k
MD2 MT-ND6 T71K MT-ND4L A71T 5xtc m k
MD3 MT-ND6 T71M MT-ND4L A71T 5xtc m k
MD4 MT-ND6 T71P MT-ND4L A71T 5xtc m k

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