4CDL

Crystal Structure of Retro-aldolase RA110.4-6 Complexed with Inhibitor 1-(6-methoxy-2-naphthalenyl)-1,3-butanedione

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A (A)	STEROID DELTA-ISOMERASE	polymer	141	16157.3	1	UniProt (P07445) Pfam (PF12680)	PSEUDOMONAS PUTIDA	RA110.4-6, DELTA(5)-3-KETOSTEROID ISOMERASE
2	B (A)	(2E)-1-(6-methoxynaphthalen-2-yl)but-2-en-1-one	non-polymer		226.3	1	Chemie (LLK)
3	C (A)	water	water		18.0	37	Chemie (HOH)

Sequence modifications

A: 1 - 131 (UniProt: P07445)

PDB	External Database	Details
Gly 132	-	expression tag
Ser 133	-	expression tag
Leu 134	-	expression tag
Glu 135	-	expression tag
His 136	-	expression tag
His 137	-	expression tag
His 138	-	expression tag
His 139	-	expression tag
His 140	-	expression tag
His 141	-	expression tag
Phe 16	Tyr 16	conflict
Ile 38	Val 38	engineered mutation
Ser 40	Asp 40	conflict
His 56	Phe 56	engineered mutation
Lys 59	Gln 59	engineered mutation
Trp 60	Gly 60	engineered mutation
Leu 66	Val 66	engineered mutation
Val 68	Ala 68	conflict
Tyr 69	Cys 69	engineered mutation
Asn 77	Ser 77	engineered mutation
Thr 83	Ala 83	engineered mutation
Leu 85	Pro 85	engineered mutation
Leu 86	Phe 86	engineered mutation
Lys 88	Val 88	engineered mutation
Trp 90	Met 90	engineered mutation
Thr 99	Leu 99	engineered mutation
Leu 103	Asp 103	engineered mutation
Gln 110	His 110	engineered mutation
Glu 116	Met 116	engineered mutation
Arg 118	Ala 118	engineered mutation
Cys 126	Ser 126	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	16157.3
Non-Polymers*	Number of molecules	1
	Total formula weight	226.3
All*	Total formula weight	16383.6

*Water molecules are not included.