9YO2

Crystal structure of integrin a4b1 headpiece in complex with Firategrast (Mn)

This is a non-PDB format compatible entry.

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A (A)	Integrin a4	polymer	597	65599.9	1		Homo sapiens
2	B (B)	Integrin beta-1	polymer	490	54405.2	1	UniProt (P05556) Pfam (PF17205) Pfam (PF00362) Pfam (PF18372)	Homo sapiens (human)	Fibronectin receptor subunit beta,Glycoprotein IIa,GPIIA,VLA-4 subunit beta
3	C, D (C, D)	beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose	branched		586.5	2	In PDB GlyTouCan (G15407YE)
4	E (E)	alpha-D-mannopyranose-(1-6)-beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose	branched		748.7	1	In PDB GlyTouCan (G22573RC)
5	F, G, H, M, N... (A, B)	MANGANESE (II) ION	non-polymer		54.9	6	Chemie (MN) PubChem (27854)
6	I, J, K, L, P (A, B)	2-acetamido-2-deoxy-beta-D-glucopyranose	non-polymer		221.2	5	Chemie (NAG) PubChem (24139)
7	Q (B)	N-(2,6-difluorobenzoyl)-4-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-L-phenylalanine	non-polymer		499.5	1	Chemie (A1CYO)
8	R, S (A, B)	water	water		18.0	201	Chemie (HOH)

Sequence modifications

B: 1 - 481 (UniProt: P05556)

PDB	External Database	Details
His 92	Thr 112	conflict
Thr 195	Ser 215	conflict
Gly 482	-	expression tag
Gly 483	-	expression tag
Ser 484	-	expression tag
Glu 485	-	expression tag
Asn 486	-	expression tag
Leu 487	-	expression tag
Tyr 488	-	expression tag
Phe 489	-	expression tag
Gln 490	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	120005.0
Branched	Number of molecules	3
	Total formula weight	1921.8
Non-Polymers*	Number of molecules	12
	Total formula weight	1935.2
All*	Total formula weight	123862.0

*Water molecules are not included.