6ICP

Pseudomonas putida CBB5 NdmA QL mutant with caffeine

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 (A, B, C)	Methylxanthine N1-demethylase NdmA	polymer	369	42359.4	3	UniProt (H9N289) Pfam (PF00355) Pfam (PF19112)	Pseudomonas putida (Arthrobacter siderocapsulatus)	1-methylxanthine demethylase
2	D, G, J (A, B, C)	FE2/S2 (INORGANIC) CLUSTER	non-polymer		175.8	3	Chemie (FES)
3	E, H, K (A, B, C)	FE (III) ION	non-polymer		55.8	3	Chemie (FE)
4	F, I, L (A, B, C)	CAFFEINE	non-polymer		194.2	3	Chemie (CFF)
5	M, N, O (A, B, C)	water	water		18.0	619	Chemie (HOH)

Sequence modifications

A, B, C: 1 - 351 (UniProt: H9N289)

PDB	External Database	Details
Met -17	-	expression tag
Gly -16	-	expression tag
Ser -15	-	expression tag
Ser -14	-	expression tag
His -13	-	expression tag
His -12	-	expression tag
His -11	-	expression tag
His -10	-	expression tag
His -9	-	expression tag
His -8	-	expression tag
Glu -7	-	expression tag
Asn -6	-	expression tag
Leu -5	-	expression tag
Tyr -4	-	expression tag
Phe -3	-	expression tag
Gln -2	-	expression tag
Gly -1	-	expression tag
Ser 0	-	expression tag
Gln 282	Asn 282	engineered mutation
Leu 286	Phe 286	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	3
	Total formula weight	127078.2
Non-Polymers*	Number of molecules	9
	Total formula weight	1277.6
All*	Total formula weight	128355.8

*Water molecules are not included.