8U9B

Crystal Structure of Betaine aldehyde dehydrogenase (BetB) from Klebsiella aerogenes (Apo, P21 Form)

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... (A, B, C, D, E...)	Betaine aldehyde dehydrogenase	polymer	499	54062.3	8	UniProt (A0A447LC14) Pfam (PF00171) UniProt (by SIFTS) (A0A0H3FPU4)	Klebsiella aerogenes KCTC 2190
2	CA, I, LA, M, R... (E, A, F, B, C...)	SODIUM ION	non-polymer		23.0	8	Chemie (NA)
3	DA, J, MA, N, S... (E, A, F, B, C...)	TETRAETHYLENE GLYCOL	non-polymer		194.2	8	Chemie (PG4)
4	EA, K, NA, O, T... (E, A, F, B, C...)	CHLORIDE ION	non-polymer		35.5	8	Chemie (CL)
5	AA, AB, BA, HA, IA... (D, H, E, A, F...)	MALONATE ION	non-polymer		102.0	14	Chemie (MLI)
6	FA, GA, OA, P, U (E, F, B, C)	2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL	non-polymer		282.3	5	Chemie (B3P)
7	W (C)	CITRATE ANION	non-polymer		189.1	1	Chemie (FLC)
8	KA (E)	4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID	non-polymer		238.3	1	Chemie (EPE)
9	BB, CB, DB, EB, FB... (A, B, C, D, E...)	water	water		18.0	3506	Chemie (HOH)

Sequence modifications

A, B, C, D, E, F, G, H: 1 - 490 (UniProt: A0A447LC14)

PDB	External Database	Details
Met -8	-	expression tag
Ala -7	-	expression tag
His -6	-	expression tag
His -5	-	expression tag
His -4	-	expression tag
His -3	-	expression tag
His -2	-	expression tag
His -1	-	expression tag
His 0	-	expression tag
Ala 62	Val 62	engineered mutation
Pro 485	Gln 485	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	8
	Total formula weight	432498.2
Non-Polymers*	Number of molecules	45
	Total formula weight	5289.1
All*	Total formula weight	437787.3

*Water molecules are not included.