3O95

Crystal Structure of Human DPP4 Bound to TAK-100

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, ADCP-2, ADABP
2	E, F, G, H, I... (E, F, G, H, I...)	2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose	branched		424.4	7	In PDB GlyTouCan (G42666HT)
3	K (K)	2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose	branched		627.6	1	In PDB BIRD (PRD_900017) GlyTouCan (G47362BJ)		triacetyl-beta-chitotriose
4	AA, M, N, P, Q... (D, A, B, C)	2-acetamido-2-deoxy-beta-D-glucopyranose	non-polymer		221.2	12	Chemie (NAG)
5	BA, O, S, W (D, A, B, C)	[5-(aminomethyl)-6-(2,2-dimethylpropyl)-2-ethyl-4-(4-methylphenyl)pyridin-3-yl]acetic acid	non-polymer		354.5	4	Chemie (01T)
6	CA, DA, EA, FA (A, B, C, D)	water	water		18.0	487	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	8
	Total formula weight	3598.4
Non-Polymers*	Number of molecules	16
	Total formula weight	4072.4
All*	Total formula weight	350774.6

*Water molecules are not included.