1S17

Identification of Novel Potent Bicyclic Peptide Deformylase Inhibitors

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B (A, B)	Peptide deformylase	polymer	180	20866.8	2	UniProt (Q9I7A8) Pfam (PF01327)	Pseudomonas aeruginosa	PDF, Polypeptide deformylase
2	C, F (A, B)	NICKEL (II) ION	non-polymer		58.7	2	Chemie (NI)
3	D, G (A, B)	2-(3,4-DIHYDRO-3-OXO-2H-BENZO[B][1,4]THIAZIN-2-YL)-N-HYDROXYACETAMIDE	non-polymer		238.3	2	Chemie (GNR)
4	E (A)	GLYCEROL	non-polymer		92.1	1	Chemie (GOL)
5	H, I (A, B)	water	water		18.0	208	Chemie (HOH)

Sequence modifications

A, B: 1 - 168 (UniProt: Q9I7A8)

PDB	External Database	Details
Met -11	-	expression tag
Gly -10	-	expression tag
Ser -9	-	expression tag
Asp -8	-	expression tag
Lys -7	-	expression tag
Ile -6	-	expression tag
His -5	-	expression tag
His -4	-	expression tag
His -3	-	expression tag
His -2	-	expression tag
His -1	-	expression tag
His 0	-	expression tag
Glu 84	Asp 84	conflict

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	41733.6
Non-Polymers*	Number of molecules	5
	Total formula weight	686.0
All*	Total formula weight	42419.6

*Water molecules are not included.