4HYF

Structural basis and SAR for OD 270, a lead stage 1,2,4-triazole based specific Tankyrase1/2 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, C	Tankyrase-2	polymer	240	27299.8	3	UniProt (Q9H2K2) Pfam (PF00644) In PDB	Homo sapiens (human)	TANK2, ADP-ribosyltransferase diphtheria toxin-like 6, ARTD6, Poly [ADP-ribose] polymerase 5B, TNKS-2, TRF1-interacting ankyrin-related ADP-ribose polymerase 2, Tankyrase II, Tankyrase-like protein, Tankyrase-related protein
2	A, B, C	NICOTINAMIDE	non-polymer		122.1	3	Chemie (NCA)
3	A, B, C	ZINC ION	non-polymer		65.4	3	Chemie (ZN)
4	A, B, C	4-{5-[(E)-2-{4-(2-chlorophenyl)-5-[5-(methylsulfonyl)pyridin-2-yl]-4H-1,2,4-triazol-3-yl}ethenyl]-1,3,4-oxadiazol-2-yl}benzonitrile	non-polymer		530.0	3	Chemie (1AK)
5		water	water		18.0	33	Chemie (HOH)

Sequence modifications

A, B, C: 946 - 1162 (UniProt: Q9H2K2)

PDB	External Database	Details
Met 923	-	expression tag
His 924	-	expression tag
His 925	-	expression tag
His 926	-	expression tag
His 927	-	expression tag
His 928	-	expression tag
His 929	-	expression tag
Ser 930	-	expression tag
Ser 931	-	expression tag
Gly 932	-	expression tag
Val 933	-	expression tag
Asp 934	-	expression tag
Leu 935	-	expression tag
Gly 936	-	expression tag
Thr 937	-	expression tag
Glu 938	-	expression tag
Asn 939	-	expression tag
Leu 940	-	expression tag
Tyr 941	-	expression tag
Phe 942	-	expression tag
Gln 943	-	expression tag
Ser 944	-	expression tag
Met 945	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	3
	Total formula weight	81899.3
Non-Polymers*	Number of molecules	9
	Total formula weight	2152.5
All*	Total formula weight	84051.8

*Water molecules are not included.