3CCC

Crystal Structure of Human DPP4 in complex with a benzimidazole derivative

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 (A, B, C, D)	Dipeptidyl peptidase 4	polymer	740	85775.9	4	UniProt (P27487) Pfam (PF00930) Pfam (PF00326)	Homo sapiens (human)	Dipeptidyl peptidase IV, DPP IV, T-cell activation antigen CD26, TP103, Adenosine deaminase complexing protein 2, ADABP
2	E, F, G, H (E, F, G, H)	2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose	branched		424.4	4	In PDB GlyTouCan (G42666HT)
3	I, J, K, L, N... (A, B, C, D)	2-acetamido-2-deoxy-beta-D-glucopyranose	non-polymer		221.2	12	Chemie (NAG)
4	M, Q, U, X (A, B, C, D)	7-(aminomethyl)-6-(2-chlorophenyl)-1-methyl-1H-benzimidazole-5-carbonitrile	non-polymer		296.8	4	Chemie (7AC)
5	AA, BA, Y, Z (C, D, A, B)	water	water		18.0	277	Chemie (HOH)

Sequence modifications

A, B, C, D: 39 - 766 (UniProt: P27487)

PDB	External Database	Details
Ala 27	-	expression tag
Asp 28	-	expression tag
Pro 29	-	expression tag
Gly 30	-	expression tag
Gly 31	-	expression tag
Ser 32	-	expression tag
His 33	-	expression tag
His 34	-	expression tag
His 35	-	expression tag
His 36	-	expression tag
His 37	-	expression tag
His 38	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	4
	Total formula weight	343103.8
Branched	Number of molecules	4
	Total formula weight	1697.6
Non-Polymers*	Number of molecules	16
	Total formula weight	3841.5
All*	Total formula weight	348642.9

*Water molecules are not included.