7EFX

Crystal Structure of human PIN1 complexed with covalent inhibitor

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A (A)	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	polymer	183	20356.6	1	UniProt (Q13526) Pfam (PF00397) Pfam (PF00639)	Homo sapiens (Human)	Peptidyl-prolyl cis-trans isomerase Pin1,PPIase Pin1,Rotamase Pin1
2	B (A)	4-((5-bromofuran-2-yl)methyl)-8-(2-chloroacetyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one	non-polymer		407.7	1	Chemie (J3X)
3	C (A)	water	water		18.0	68	Chemie (HOH)

Sequence modifications

A: 1 - 163 (UniProt: Q13526)

PDB	External Database	Details
Met -19	-	expression tag
Gly -18	-	expression tag
Ser -17	-	expression tag
Ser -16	-	expression tag
His -15	-	expression tag
His -14	-	expression tag
His -13	-	expression tag
His -12	-	expression tag
His -11	-	expression tag
His -10	-	expression tag
Ser -9	-	expression tag
Ser -8	-	expression tag
Gly -7	-	expression tag
Leu -6	-	expression tag
Val -5	-	expression tag
Pro -4	-	expression tag
Arg -3	-	expression tag
Gly -2	-	expression tag
Ser -1	-	expression tag
His 0	-	expression tag
Ala 14	Arg 14	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	20356.6
Non-Polymers*	Number of molecules	1
	Total formula weight	407.7
All*	Total formula weight	20764.3

*Water molecules are not included.