4UM3

Engineered Ls-AChBP with alpha4-alpha4 binding pocket in complex with NS3920

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, AA, B, BA, C... (A, B, C, D, E...)	ACETYLCHOLINE BINDING PROTEIN	polymer	229	26053.1	38	UniProt (P58154) Pfam (PF02931)	LYMNAEA STAGNALIS (GREAT POND SNAIL)	ACH-BINDING PROTEIN, ACHBP, ACETYLCHOLINE BINDING PROTEIN
2	P (P)	ACETYLCHOLINE BINDING PROTEIN	polymer	228	25938.1	1	UniProt (P58154) Pfam (PF02931)	LYMNAEA STAGNALIS (GREAT POND SNAIL)	ACH-BINDING PROTEIN, ACHBP, ACETYLCHOLINE BINDING PROTEIN
3	S (S)	ACETYLCHOLINE BINDING PROTEIN	polymer	229	26052.2	1	UniProt (P58154) Pfam (PF02931)	LYMNAEA STAGNALIS (GREAT POND SNAIL)	ACH-BINDING PROTEIN, ACHBP, ACETYLCHOLINE BINDING PROTEIN
4	AB, AC, BB, BC, CB... (L, i, M, j, N...)	1-(6-bromopyridin-3-yl)-1,4-diazepane	non-polymer		256.1	40	Chemie (09R)
5	EB, PA, VB (O, A, d)	2-acetamido-2-deoxy-beta-D-glucopyranose	non-polymer		221.2	3	Chemie (NAG)
6	LB (V)	SULFATE ION	non-polymer		96.1	1	Chemie (SO4)
7	AD, BD, CD, DD, ED... (U, V, W, X, Y...)	water	water		18.0	836	Chemie (HOH)

Sequence modifications

A, B, C, D, E, F, G, H, I, J, K, L, M, N, O, Q, R, T, U, V, W, X, Y, Z, a, b, c, d, e, f, g, h, i, j, k, l, m, n: -18 - 210 (UniProt: P58154)

PDB	External Database	Details
His 104	Arg 123	engineered mutation
Gln 112	Leu 131	engineered mutation
Thr 114	Met 133	engineered mutation

P: -18 - 210 (UniProt: P58154)

PDB	External Database	Details
His 104	Arg 123	engineered mutation
Gln 112	Leu 131	engineered mutation
Thr 114	Met 133	engineered mutation
-	Asp 43	deletion

S: -18 - 210 (UniProt: P58154)

PDB	External Database	Details
His 104	Arg 123	engineered mutation
Gln 112	Leu 131	engineered mutation
Thr 114	Met 133	engineered mutation
Gln 131	Glu 150	conflict

Contents of the asymmetric unit

Polymers	Number of chains	40
	Total formula weight	1042009.6
Non-Polymers*	Number of molecules	44
	Total formula weight	11005.4
All*	Total formula weight	1053015.0

*Water molecules are not included.