4BK1

Crystal structure of 3-hydroxybenzoate 6-hydroxylase uncovers lipid- assisted flavoprotein strategy for regioselective aromatic hydroxylation: H213S mutant in complex with 3-hydroxybenzoate

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A	PROBABLE SALICYLATE MONOOXYGENASE	polymer	424	46897.2	1	UniProt (Q0SFK6) Pfam (PF01494) In PDB	RHODOCOCCUS JOSTII	3-HYDROXYBENZOATE 6-HYDROXYLASE
2	A	FLAVIN-ADENINE DINUCLEOTIDE	non-polymer		785.5	1	Chemie (FAD)
3	A	PHOSPHATIDYLGLYCEROL-PHOSPHOGLYCEROL	non-polymer		873.0	1	Chemie (P3A)
4	A	3-HYDROXYBENZOIC ACID	non-polymer		138.1	1	Chemie (3HB)
5	A	CHLORIDE ION	non-polymer		35.5	1	Chemie (CL)
6		water	water		18.0	370	Chemie (HOH)

Sequence modifications

A: 1 - 399 (UniProt: Q0SFK6)

PDB	External Database	Details
Lys 400	-	expression tag
Leu 401	-	expression tag
Gly 402	-	expression tag
Pro 403	-	expression tag
Glu 404	-	expression tag
Gln 405	-	expression tag
Lys 406	-	expression tag
Leu 407	-	expression tag
Ile 408	-	expression tag
Ser 409	-	expression tag
Glu 410	-	expression tag
Glu 411	-	expression tag
Asp 412	-	expression tag
Leu 413	-	expression tag
Asn 414	-	expression tag
Ser 415	-	expression tag
Ala 416	-	expression tag
Val 417	-	expression tag
Asp 418	-	expression tag
His 419	-	expression tag
His 420	-	expression tag
His 421	-	expression tag
His 422	-	expression tag
His 423	-	expression tag
His 424	-	expression tag
Ser 213	His 213	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	46897.2
Non-Polymers*	Number of molecules	4
	Total formula weight	1832.1
All*	Total formula weight	48729.3

*Water molecules are not included.