3IKD

Structure-Based Design of Novel PIN1 Inhibitors (I)

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)-2-[(1-benzothiophen-2-ylcarbonyl)amino]-3-phenylpropyl phosphate	non-polymer		389.4	2	Chemie (J9Z)
3	E, F (A, B)	water	water		18.0	158	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	778.7
All*	Total formula weight	28103.1

*Water molecules are not included.