3KAC

Structure-guided design of alpha-amino acid-derived Pin1 inhibitors

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	polymer	123	13588.1	2	UniProt (Q13526) Pfam (PF00639) In PDB	Homo sapiens (human)	Rotamase Pin1, PPIase Pin1
2	A, B	3-(1H-benzimidazol-2-yl)propanoic acid	non-polymer		190.2	2	Chemie (4BX)
3		water	water		18.0	224	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
Gly 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	27176.1
Non-Polymers*	Number of molecules	2
	Total formula weight	380.4
All*	Total formula weight	27556.5

*Water molecules are not included.