6WS5

Rational drug design of phenazopyridine derivatives as novel inhibitors of Rev1-CT

This is a non-PDB format compatible entry.

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A (HHH)	DNA repair protein REV1	polymer	95	11011.7	1	UniProt (Q9UBZ9) Pfam (PF16727)	Homo sapiens (Human)	Alpha integrin-binding protein 80,AIBP80,Rev1-like terminal deoxycytidyl transferase
2	B (CCC)	Mitotic spindle assembly checkpoint protein MAD2B	polymer	227	26101.2	1	UniProt (Q9UI95) Pfam (PF02301)	Homo sapiens (Human)	Mitotic arrest deficient 2-like protein 2,MAD2-like protein 2,REV7 homolog,hREV7
3	C (ZZZ)	DNA polymerase zeta catalytic subunit	polymer	52	5632.3	1	UniProt (O60673)	Homo sapiens (Human)	Protein reversionless 3-like,hREV3
4	D (HHH)	3-[(Z)-(2,3-difluorophenyl)diazenyl]pyridine-2,6-diamine	non-polymer		249.2	1	Chemie (U8M)
5	E (HHH)	water	water		18.0	1	Chemie (HOH)

Sequence modifications

HHH: 1158 - 1251 (UniProt: Q9UBZ9)

PDB	External Database	Details
Gly 1157	-	expression tag

CCC: 3 - 211 (UniProt: Q9UI95)

PDB	External Database	Details
Met -13	-	expression tag
Gly -12	-	expression tag
Ser -11	-	expression tag
Ser -10	-	expression tag
His -9	-	expression tag
His -8	-	expression tag
His -7	-	expression tag
His -6	-	expression tag
His -5	-	expression tag
His -4	-	expression tag
Ser -3	-	expression tag
Gln -2	-	expression tag
Asp -1	-	expression tag
Pro 0	-	expression tag
Asn 1	-	expression tag
Ser 2	-	expression tag
Ala 124	Arg 124	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	3
	Total formula weight	42745.2
Non-Polymers*	Number of molecules	1
	Total formula weight	249.2
All*	Total formula weight	42994.4

*Water molecules are not included.