3MI5

Axial Ligand Swapping In Double Mutant Maintains Intradiol-cleavage Chemistry in Protocatechuate 3,4-Dioxygenase

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B, C, D, E...	Protocatechuate 3,4-dioxygenase alpha chain	polymer	200	22278.8	6	UniProt (P00436) Pfam (PF00775) In PDB	Pseudomonas putida	3,4-PCD
2	M, N, O, P, Q...	Protocatechuate 3,4-dioxygenase beta chain	polymer	238	26696.3	6	UniProt (P00437) Pfam (PF12391) Pfam (PF00775) In PDB	Pseudomonas putida	3,4-PCD
3	P, O, E, B, R...	SULFATE ION	non-polymer		96.1	12	Chemie (SO4)
4	P, F, M, R, O...	BETA-MERCAPTOETHANOL	non-polymer		78.1	25	Chemie (BME)
5	M, C, R, O, E...	GLYCEROL	non-polymer		92.1	42	Chemie (GOL)
6	P, M, R, O, B...	CATECHOL	non-polymer		110.1	12	Chemie (CAQ)
7	O, R, N, Q, M...	FE (III) ION	non-polymer		55.8	6	Chemie (FE)
8	M, R, O, N, Q	CHLORIDE ION	non-polymer		35.5	5	Chemie (CL)
9		water	water		18.0	2300	Chemie (HOH)

Sequence modifications

M, N, O, P, Q, R: 301 - 538 (UniProt: P00437)

PDB	External Database	Details
His 447	Tyr 148	engineered mutation
Tyr 462	His 163	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	12
	Total formula weight	293850.6
Non-Polymers*	Number of molecules	102
	Total formula weight	8807.7
All*	Total formula weight	302658.3

*Water molecules are not included.