3V4J

First-In-Class Small Molecule Inhibitors of the Single-strand DNA Cytosine Deaminase APOBEC3G

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)	DNA dC->dU-editing enzyme APOBEC-3G	polymer	207	24088.1	2	UniProt (Q9HC16) Pfam (PF05240)	Homo sapiens (human)	APOBEC-related cytidine deaminase, APOBEC-related protein, ARCD, APOBEC-related protein 9, ARP-9, CEM-15, CEM15
2	C, D, F, G (A, B)	ZINC ION	non-polymer		65.4	4	Chemie (ZN)
3	E, H (A, B)	4-[methyl(nitroso)amino]benzene-1,2-diol	non-polymer		168.2	2	Chemie (PQR)
4	I, J (A, B)	water	water		18.0	154	Chemie (HOH)

Sequence modifications

A, B: 191 - 384 (UniProt: Q9HC16)

PDB	External Database	Details
Gly 178	-	expression tag
Pro 179	-	expression tag
Leu 180	-	expression tag
Gly 181	-	expression tag
Ser 182	-	expression tag
Pro 183	-	expression tag
Glu 184	-	expression tag
Phe 185	-	expression tag
Glu 186	-	expression tag
Leu 187	-	expression tag
Gly 188	-	expression tag
Thr 189	-	expression tag
Thr 190	-	expression tag
Lys 234	Leu 234	engineered mutation
Ala 243	Cys 243	engineered mutation
Lys 310	Phe 310	engineered mutation
Ala 321	Cys 321	engineered mutation
Ala 356	Cys 356	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	48176.1
Non-Polymers*	Number of molecules	6
	Total formula weight	597.9
All*	Total formula weight	48774.1

*Water molecules are not included.