4A5S

CRYSTAL STRUCTURE OF HUMAN DPP4 IN COMPLEX WITH A NOVAL HETEROCYCLIC DPP4 INHIBITOR

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B (A, B)	DIPEPTIDYL PEPTIDASE 4 SOLUBLE FORM	polymer	740	85831.2	2	UniProt (P27487) Pfam (PF00930) Pfam (PF00326)	HOMO SAPIENS (HUMAN)	DIPEPTIDYL PEPTIDASE IV SOLUBLE FORM, DIPEPTIDYL PEPTIDASE 4, ADABP, ADENOSINE DEAMINASE COMPLEXING PROTEIN 2, ADCP-2, DIPEPTIDYL PEPTIDASE IV, DPP IV, T-CELL ACTIVATION ANTIGEN CD26, TP103, CD_ANTIGEN=CD26
2	C (C)	alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]alpha-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose	branched		910.8	1	In PDB GlyTouCan (G21381MC)
3	D, N (A, B)	6-[(3S)-3-AMINOPIPERIDIN-1-YL]-5-BENZYL-4-OXO-3-(QUINOLIN-4-YLMETHYL)-4,5-DIHYDRO-3H-PYRROLO[3,2-D]PYRIMIDINE-7-CARBONITRILE	non-polymer		489.6	2	Chemie (N7F)
4	E, F, G, H, I... (A, B)	2-acetamido-2-deoxy-beta-D-glucopyranose	non-polymer		221.2	12	Chemie (NAG)
5	K, L, M, O, P... (A, B)	SULFATE ION	non-polymer		96.1	6	Chemie (SO4)
6	X, Y (A, B)	water	water		18.0	1590	Chemie (HOH)

Sequence modifications

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

PDB	External Database	Details
Ala 767	-	expression tag
Ala 768	-	expression tag
Ala 769	-	expression tag
Ser 770	-	expression tag
Trp 771	-	expression tag
Ser 772	-	expression tag
His 773	-	expression tag
Pro 774	-	expression tag
Gln 775	-	expression tag
Phe 776	-	expression tag
Glu 777	-	expression tag
Lys 778	-	expression tag
Ile 437	Ser 437	conflict

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	171662.3
Branched	Number of molecules	1
	Total formula weight	910.8
Non-Polymers*	Number of molecules	20
	Total formula weight	4210.0
All*	Total formula weight	176783.2

*Water molecules are not included.