5TVY

Computationally Designed Fentanyl Binder - Fen49

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)	Endo-1,4-beta-xylanase A	polymer	188	20525.3	2	UniProt (P18429) Pfam (PF00457)	Bacillus subtilis (strain 168)	Xylanase A,1,4-beta-D-xylan xylanohydrolase A
2	C, D (A, B)	3,6,9,12,15,18,21,24,27-NONAOXANONACOSANE-1,29-DIOL	non-polymer		458.5	2	Chemie (XPE)
3	E, F (A, B)	water	water		18.0	624	Chemie (HOH)

Sequence modifications

A, B: 2 - 185 (UniProt: P18429)

PDB	External Database	Details
Gly -2	-	expression tag
Pro -1	-	expression tag
His 0	-	expression tag
Met 1	-	expression tag
Leu 7	Gln 35	engineered mutation
Phe 9	Trp 37	engineered mutation
Ser 35	Asn 63	engineered mutation
Trp 63	Asn 91	engineered mutation
Ala 65	Tyr 93	engineered mutation
Ala 67	Thr 95	engineered mutation
Val 69	Tyr 97	engineered mutation
Ala 78	Glu 106	engineered mutation
Trp 90	Pro 118	engineered mutation
Ala 172	Glu 200	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	41050.7
Non-Polymers*	Number of molecules	2
	Total formula weight	917.1
All*	Total formula weight	41967.8

*Water molecules are not included.