4U6A

X-ray crystal structure of human TNKS in complex with a small molecule inhibitor

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A	Tankyrase-1	polymer	258	29417.1	1	UniProt (O95271) Pfam (PF00644) In PDB	Homo sapiens (Human)	TANK1,ADP-ribosyltransferase diphtheria toxin-like 5,ARTD5,Poly [ADP-ribose] polymerase 5A,TNKS-1,TRF1-interacting ankyrin-related ADP-ribose polymerase,Tankyrase I
2	A	ZINC ION	non-polymer		65.4	1	Chemie (ZN)
3	A	3-(4-{[4-(dimethylamino)piperidin-1-yl]methyl}phenyl)-5-methylisoquinolin-1(2H)-one	non-polymer		375.5	1	Chemie (3DN)
4	A	GLYCEROL	non-polymer		92.1	5	Chemie (GOL)
5	A	1,2-ETHANEDIOL	non-polymer		62.1	2	Chemie (EDO)
6		water	water		18.0	94	Chemie (HOH)

Sequence modifications

A: 1091 - 1325 (UniProt: O95271)

PDB	External Database	Details
Met 1068	-	initiating methionine
His 1069	-	expression tag
His 1070	-	expression tag
His 1071	-	expression tag
His 1072	-	expression tag
His 1073	-	expression tag
His 1074	-	expression tag
Ser 1075	-	expression tag
Ser 1076	-	expression tag
Gly 1077	-	expression tag
Val 1078	-	expression tag
Asp 1079	-	expression tag
Leu 1080	-	expression tag
Gly 1081	-	expression tag
Thr 1082	-	expression tag
Glu 1083	-	expression tag
Asn 1084	-	expression tag
Leu 1085	-	expression tag
Tyr 1086	-	expression tag
Phe 1087	-	expression tag
Gln 1088	-	expression tag
Ser 1089	-	expression tag
Met 1090	-	expression tag
Ile 1266	Met 1266	variant

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	29417.1
Non-Polymers*	Number of molecules	9
	Total formula weight	1025.5
All*	Total formula weight	30442.6

*Water molecules are not included.