Table 1.

The 10 peptide candidates selected from the MDockPeP2_VS screening for TEM-1.

Peptide ID	Sequence	Length	Fragments in PDBa	PepProScore	PC_Score	L-RMSDb (Å)
TF1c	GGWAEFTALYG	11	4cimA_142-152	−12.95	0.55	9.98
TF2c	YAWDGMLGAVASGQ	14	4dz1A_75-88	−12.89	0.55	5.61
TF3	ARDATCRRWG	10	3ofkA_148-157	−12.71	0.50	9.0
TF4	EYGDAWHDAG	10	1yr2A_530-539	−12.41	0.52	5.86
TF5c	ASYGVFSTGI	10	2ocaA_403-412	−12.40	0.50	5.16
TF6	AKYFEQASYG	10	2be9A_276-285	−12.29	0.53	11.08
TF7	KTYLAQAAATG	11	1coyA_230-240	−12.12	0.55	3.1
TF8	ASRAEVDAAAKGAA	14	4mrsA_462-475	−12.11	0.50	14.37
TF9	RDSVGAASVN	10	4bocA_936-945	−12.09	0.54	5.85
TF10c	ESYHGMLACVIAG	13	5tpiA_216-228	−12.08	0.59	4.8

^aThe corresponding sequence fragment in a monomeric protein, written in the following format: PDB ID, chain ID, and the sequence numbers of the start and end residues.

^bComparison of protein–peptide-binding modes predicted by AlphaFold-Multimer and MDockPeP2_VS.

^cPeptides that have low solubility were excluded from assay experiments.