data/structures.csv

variant,source_wt,source_mut,resolution_A,ddg_kcal,ddg_source,ca_rmsd_A,local_rmsd_A,sasa_delta_A2,pocket_vol_wt,pocket_vol_mut,cavity_created_A3,electrostatic_shift,structure_quality,preparation_version,domain,route,functional_class
p.R110C,PDB 2OCJ (1.35 Å DBD) / 1TUP,predicted mutant from WT template,1.9,1.0,DBD N-terminal rim,0.5,1.1,-8.3,165.0,175.2,29.2,-1.0,0.78,prep-v1.0,DNA-binding (94–292),Pocket gate → docking if tractable,DBD (other)
p.Q144L,PDB 2OCJ (1.35 Å DBD) / 1TUP,predicted mutant from WT template,1.9,0.8,Surface/polar to hydrophobic,0.48,0.99,9.8,165.0,165.0,0.0,0.0,0.78,prep-v1.0,DNA-binding (94–292),Pocket gate → docking if tractable,DBD (other)
p.K132N,PDB 2OCJ (1.35 Å DBD) / 1TUP,predicted mutant from WT template,1.9,1.2,Buried polar substitution,0.52,1.21,-4.0,165.0,194.4,84.0,-1.0,0.78,prep-v1.0,DNA-binding (94–292),Docking + MD (benchmark / cavity),DBD (other)
p.P152L,PDB 2OCJ (1.35 Å DBD) / 1TUP,predicted mutant from WT template,1.9,1.8,L2-adjacent proline substitution,0.58,1.54,22.7,165.0,165.0,0.0,0.0,0.78,prep-v1.0,DNA-binding (94–292),Pocket gate → docking if tractable,DBD (other)
p.R175L,PDB 2OCJ (1.35 Å DBD) / 1TUP,predicted mutant from WT template,1.9,4.1,Zn-region structural; Leu cannot support WT H-bond network,0.73,3.51,23.1,165.0,168.9,11.1,-1.0,0.78,prep-v1.0,DNA-binding (94–292),Pocket gate → docking if tractable,Zinc-region structural
p.V172F,PDB 2OCJ (1.35 Å DBD) / 1TUP,predicted mutant from WT template,1.9,2.1,Buried core packing,0.6,2.13,23.6,165.0,165.0,0.0,0.0,0.78,prep-v1.0,DNA-binding (94–292),Pocket gate → docking if tractable,Loop (L1/L2/L3)
p.G154C,PDB 2OCJ (1.35 Å DBD) / 1TUP,predicted mutant from WT template,1.9,1.1,L2-adjacent glycine,0.51,1.16,17.2,165.0,165.0,0.0,0.0,0.78,prep-v1.0,DNA-binding (94–292),Pocket gate → docking if tractable,DBD (other)
p.Y220C,PDB 2OCJ (1.35 Å DBD) / 1TUP,2J1X / 6SHZ (ligand-bound series),1.35,3.78,Joerger/Fersht thermal unfolding; cavity-forming archetype,0.71,2.63,4.0,210.0,248.0,200.0,0.0,0.9,prep-v1.0,DNA-binding (94–292),Docking + MD (benchmark / cavity),Structural / cavity or core
p.Q192*,PDB 2OCJ (1.35 Å DBD) / 1TUP,predicted mutant from WT template,1.9,,Not applicable — no intact full-length DBD,,,,165.0,,0.0,0.0,0.3,prep-v1.0,DNA-binding (94–292),Alternative strategy (no automatic docking),Truncating / stop-gain
p.E204*,PDB 2OCJ (1.35 Å DBD) / 1TUP,predicted mutant from WT template,1.9,,Not applicable — no intact full-length DBD,,,,165.0,,0.0,1.0,0.3,prep-v1.0,DNA-binding (94–292),Alternative strategy (no automatic docking),Truncating / stop-gain
p.R213Q,PDB 2OCJ (1.35 Å DBD) / 1TUP,predicted mutant from WT template,1.9,0.7,Surface charge change,0.46,0.94,-2.3,165.0,169.6,13.3,-1.0,0.78,prep-v1.0,DNA-binding (94–292),Pocket gate → docking if tractable,DBD (other)
p.Y220S,PDB 2OCJ (1.35 Å DBD) / 1TUP,predicted from 2J1X,1.35,3.2,"Y220 series; smaller side chain, still cavity-forming",0.67,2.31,-3.8,210.0,208.0,160.0,0.0,0.9,prep-v1.0,DNA-binding (94–292),Docking + MD (benchmark / cavity),Structural / cavity or core
p.L252P,PDB 2OCJ (1.35 Å DBD) / 1TUP,predicted mutant from WT template,1.9,2.7,Helix-breaking proline in DBD,0.64,2.04,4.3,165.0,196.2,89.1,0.0,0.78,prep-v1.0,DNA-binding (94–292),Docking + MD (benchmark / cavity),DBD (other)
p.R249S,PDB 2OCJ (1.35 Å DBD) / 1TUP,predicted mutant from WT template,1.9,2.2,L3 / DNA-binding surface,0.61,2.2,-5.4,165.0,178.3,38.0,-1.0,0.78,prep-v1.0,DNA-binding (94–292),Specialized DNA-contact route,Structural / cavity or core
p.G244D,PDB 2OCJ (1.35 Å DBD) / 1TUP,predicted mutant from WT template,1.9,2.4,L3 loop charge introduction,0.62,2.34,25.6,165.0,165.0,0.0,-1.0,0.78,prep-v1.0,DNA-binding (94–292),Pocket gate → docking if tractable,Loop (L1/L2/L3)
p.G245C,PDB 2OCJ (1.35 Å DBD) / 1TUP,predicted mutant from WT template,1.9,2.8,L3 loop structural,0.65,2.61,27.4,165.0,165.0,0.0,0.0,0.78,prep-v1.0,DNA-binding (94–292),Pocket gate → docking if tractable,Structural / cavity or core
p.D281E,PDB 2OCJ (1.35 Å DBD) / 1TUP,predicted mutant from WT template,1.9,0.4,Conservative surface charge,0.42,0.77,8.4,165.0,165.0,0.0,0.0,0.78,prep-v1.0,DNA-binding (94–292),Pocket gate → docking if tractable,DBD (other)
p.D281H,PDB 2OCJ (1.35 Å DBD) / 1TUP,predicted mutant from WT template,1.9,1.3,Charge reversal near DNA-binding surface,0.53,1.27,17.1,165.0,165.0,0.0,1.1,0.78,prep-v1.0,DNA-binding (94–292),Pocket gate → docking if tractable,DBD (other)
p.P278S,PDB 2OCJ (1.35 Å DBD) / 1TUP,predicted mutant from WT template,1.9,1.6,H2-adjacent,0.56,1.43,4.4,165.0,168.7,10.7,0.0,0.78,prep-v1.0,DNA-binding (94–292),Pocket gate → docking if tractable,DBD (other)
p.R282W,PDB 2OCJ (1.35 Å DBD) / 1TUP,2J21 class,1.35,3.3,H2 helix structural hotspot,0.68,2.37,31.8,165.0,165.0,0.0,-1.0,0.9,prep-v1.0,DNA-binding (94–292),Specialized DNA-contact route,Structural / cavity or core
p.V274F,PDB 2OCJ (1.35 Å DBD) / 1TUP,predicted mutant from WT template,1.9,1.4,Near DNA-contact surface,0.54,1.32,19.4,165.0,165.0,0.0,0.0,0.78,prep-v1.0,DNA-binding (94–292),Pocket gate → docking if tractable,DBD (other)
p.R273C,PDB 2OCJ (1.35 Å DBD) / 1TUP,4HJE class (R273 variants),1.35,0.9,"DNA-contact; modest destabilization, DNA-binding defect",0.49,1.05,-8.9,165.0,167.6,7.3,-1.0,0.9,prep-v1.0,DNA-binding (94–292),Specialized DNA-contact route,DNA-contact
p.E286A,PDB 2OCJ (1.35 Å DBD) / 1TUP,predicted mutant from WT template,1.9,0.9,Helix C-cap charge loss,0.49,1.05,-5.6,165.0,172.8,22.4,1.0,0.78,prep-v1.0,DNA-binding (94–292),Pocket gate → docking if tractable,DBD (other)
p.E285K,PDB 2OCJ (1.35 Å DBD) / 1TUP,predicted mutant from WT template,1.9,1.5,"Charge reversal, H2 C-terminus",0.55,1.38,15.6,165.0,165.0,0.0,2.0,0.78,prep-v1.0,DNA-binding (94–292),Pocket gate → docking if tractable,DBD (other)
p.X307,PDB 2OCJ (1.35 Å DBD) / 1TUP,predicted mutant from WT template,1.9,,Not applicable — no intact full-length DBD,,,,165.0,,0.0,0.0,0.3,prep-v1.0,Transcript / splice,Alternative strategy (no automatic docking),Splice-site (protein product undefined)
p.X126,PDB 2OCJ (1.35 Å DBD) / 1TUP,predicted mutant from WT template,1.9,,Not applicable — no intact full-length DBD,,,,165.0,,0.0,0.0,0.3,prep-v1.0,Transcript / splice,Alternative strategy (no automatic docking),Splice-site (protein product undefined)
p.X125,PDB 2OCJ (1.35 Å DBD) / 1TUP,predicted mutant from WT template,1.9,,Not applicable — no intact full-length DBD,,,,165.0,,0.0,0.0,0.3,prep-v1.0,Transcript / splice,Alternative strategy (no automatic docking),Splice-site (protein product undefined)
p.X261,PDB 2OCJ (1.35 Å DBD) / 1TUP,predicted mutant from WT template,1.9,,Not applicable — no intact full-length DBD,,,,165.0,,0.0,0.0,0.3,prep-v1.0,Transcript / splice,Alternative strategy (no automatic docking),Splice-site (protein product undefined)