Table 2.

Structural statistics for the NEDD4-WW3/Late domain complexes.

	HTLV1 PDB:2KPZ	Ebola PDB: 2KQ0
Number of structural restraints
All restraints	679	625
Sequential (|i − j| = 1)	259	236
Medium range (1 < |i − j| ≤ 4)	90	72
Long range (|i − j| > 4)	264	209
Intermolecular	50	52
Ambiguous restraints	0	0
Dihedral angles	50	40
Hydrogen bonds	16	16
Average restraints per residue (43 residues)	15.7	14.5
RMSD from the restraints a <SA> b
All NOE distance restraints (Å):	10.1·10−3 ± 3·10−4	4.4·10−3 ± 4·10−4
Bonds (Å)	8.3·10−3 ± 2·10−4	4.2·10−3 ± 2·10−4
Dihedral angles (°)	0.83 ± 0.03	0.59 ± 0.02
Average atomic RMSD from the minimum energy structure (Å), (whole complex)
Backbone N, Cα and CO atoms, (secondary structure only)	0.43	0.59
Backbone N, Cα and CO atoms all residues	1.15	1.56
All Heavy atoms, all residues	2.48	2.66
Average atomic RMSD from the complex (Å), (domain only in the complex)
Backbone N, Cα and CO atoms, all residues	1.01	1.44
All Heavy atoms, all residues	2.47	2.54
Average atomic RMSD from the complex (Å), (peptide only on the complex)
Backbone N, Cα and CO atoms, all residues	1.51	1.90
All Heavy atoms, all residues	2.65	3.24
Energetic quality (kcal mol −1 )
Total energyc	−1260 ± 50	−1540 ± 30
Electrostatic	−1630 ± 50	−1750 ± 40
van der Waals	−120 ± 10	−140 ± 10
Bonds	51 ± 2	13 ± 1
Angles	140 ± 10	72 ± 6
Ramachandran map analysisd (%)
Residues in most favoured regions	91.2	84.7
Residues in additionally allowed regions	7.3	14.1
Residues in generously allowed regions	1.5	0.9
Residues in disallowed regions	0	0.3

^aAfter water refinement no distance restraint was violated by more than 0.3 Å.

^b<SA> refers to the ensemble of the twenty structures with lowest energy.

^cThe total energy is the Lennard-Jones van der Waals energy (E_L-J) calculated using CHARMMPARMALLH6 parameters⁵⁴. E_L-J was not included in the target function during structure calculation. ^dThe Ramachandran map was calculated using PROCHECK⁵⁵.