3JYJ

Structure-Based Design of Novel PIN1 Inhibitors (II)

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)	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	polymer	123	13662.2	2	UniProt (Q13526) Pfam (PF00639)	Homo sapiens (human)	Rotamase Pin1, PPIase Pin1
2	C, D (A, B)	(2R,4E)-2-[(naphthalen-2-ylcarbonyl)amino]-5-phenylpent-4-enoic acid	non-polymer		345.4	2	Chemie (JZI)
3	E, F (A, B)	water	water		18.0	125	Chemie (HOH)

Sequence modifications

A, B: 45 - 163 (UniProt: Q13526)

PDB	External Database	Details
Gly 41	-	expression tag
Ser 42	-	expression tag
His 43	-	expression tag
Met 44	-	expression tag
Gln 77	Lys 77	engineered mutation
Gln 82	Lys 82	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	27324.4
Non-Polymers*	Number of molecules	2
	Total formula weight	690.8
All*	Total formula weight	28015.2

*Water molecules are not included.