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Table 3 Number of serine protease structures that remained after the modelling of NNAAs and the missing flanking amino acids

From: An automated protocol for modelling peptide substrates to proteases

PDB

MEROPS

Template

Model

Substrate id*

Set

1iau

S01.010

IEPD—

IEPDTDAP

P50502

Entropy

1ppg

S01.131

AAPA—

AAPAAAPP

P16403

Entropy

1tps

S01.151

-LTREL–

FLTRELAE

P23396

Entropy

4dt7

S01.217

VDPRL—

VDPRLIDG

P04070

Entropy

1ycp

S01.217

-GVRGP–

GGVRGPRV

P02671

Validation

2age

S01.151

AAPR—

AAPRERTT

Q13895

Validation

1ekb

S01.156

-DDK—

DDDKIVGG

P35030

Test

2zck

S01.162

-SQY—

SSQYSNTE

P04279

Test

3tjv

S01.147

PTSYAGDD

PTSYAGDD

Q1D7F8

Test

  1. The MEROPS id, UniProtKB id and the peptide sequences after modelling are provided. In addition, the complexes are classified into three groups: (i) the structures with experimental data to calculate entropies, (ii) a validation set to calculate the descriptors with more than one structure per subfamily class and (iii) a test set to compare the trends of the selected structural observables with those calculated in the previous groups
  2. *UniProtKB id