6QMU

A tetrahedral boronic acid diester formed by a non-natural amino acid in the ligand pocket of an engineered lipocalin

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)	Neutrophil gelatinase-associated lipocalin	polymer	188	21870.5	2	UniProt (P80188) Pfam (PF00061)	Homo sapiens (Human)	NGAL,25 kDa alpha-2-microglobulin-related subunit of MMP-9,Lipocalin-2,Oncogene 24p3,Siderocalin,p25
2	C, D (A, B)	3-nitrophenol	non-polymer		139.1	2	Chemie (ZCQ)
3	E, F (A, B)	water	water		18.0	96	Chemie (HOH)

Sequence modifications

A, B: 1 - 178 (UniProt: P80188)

PDB	External Database	Details
His 28	Gln 48	engineered mutation
7n8 36	Leu 56	engineered mutation
Phe 52	Tyr 72	engineered mutation
Ser 87	Cys 107	engineered mutation
Trp 125	Lys 145	engineered mutation
Asn 134	Lys 154	engineered mutation
Ser 179	-	expression tag
Ala 180	-	expression tag
Trp 181	-	expression tag
Ser 182	-	expression tag
His 183	-	expression tag
Pro 184	-	expression tag
Gln 185	-	expression tag
Phe 186	-	expression tag
Glu 187	-	expression tag
Lys 188	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	43741.1
Non-Polymers*	Number of molecules	2
	Total formula weight	278.2
All*	Total formula weight	44019.3

*Water molecules are not included.