4KIW

Design and structural analysis of aromatic inhibitors of type II dehydroquinate dehydratase from Mycobacterium tuberculosis - compound 49e [5-[(3-nitrobenzyl)amino]benzene-1,3-dicarboxylic acid]

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...)	3-dehydroquinate dehydratase	polymer	167	17979.3	24	UniProt (P0A4Z6) Pfam (PF01220) UniProt (by SIFTS) (P9WPX7)	Mycobacterium tuberculosis	3-dehydroquinase, Type II DHQase
2	AA, BA, CA, DA, EA... (C, D, E, G, H...)	5-[(3-nitrobenzyl)amino]benzene-1,3-dicarboxylic acid	non-polymer		316.3	22	Chemie (KIW)
3	AB, BB, CB, DB, EB... (G, H, I, J, K...)	water	water		18.0	1101	Chemie (HOH)

Sequence modifications

A, B, C, D, E, F, G, H, I, J, K, L, M, N, O, P, Q, R, S, T, U, V, W, X: 0 - 146 (UniProt: P0A4Z6)

PDB	External Database	Details
Met -20	-	expression tag
Gly -19	-	expression tag
Ser -18	-	expression tag
Ser -17	-	expression tag
His -16	-	expression tag
His -15	-	expression tag
His -14	-	expression tag
His -13	-	expression tag
His -12	-	expression tag
His -11	-	expression tag
Ser -10	-	expression tag
Ser -9	-	expression tag
Gly -8	-	expression tag
Leu -7	-	expression tag
Val -6	-	expression tag
Pro -5	-	expression tag
Arg -4	-	expression tag
Gly -3	-	expression tag
Ser -2	-	expression tag
His -1	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	24
	Total formula weight	431503.3
Non-Polymers*	Number of molecules	22
	Total formula weight	6957.9
All*	Total formula weight	438461.1

*Water molecules are not included.