7F0M

Crystal Structure of human Pin1 complexed with a potent 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, B, C, D (A, B, C, D)	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	polymer	183	20356.6	4	UniProt (Q13526) Pfam (PF00397) Pfam (PF00639)	Homo sapiens (Human)	Peptidyl-prolyl cis-trans isomerase Pin1,PPIase Pin1,Rotamase Pin1
2	E, G, I, K (A, B, C, D)	8-(2-chloranylethanoyl)-4-[(5-naphthalen-1-ylfuran-2-yl)methyl]-1-thia-4,8-diazaspiro[4.5]decan-3-one	non-polymer		455.0	4	Chemie (0BF)
3	F, H, J, L (A, B, C, D)	3,6,9,12,15,18-HEXAOXAICOSANE-1,20-DIOL	non-polymer		326.4	4	Chemie (P33)
4	M, N, O, P (A, B, C, D)	water	water		18.0	478	Chemie (HOH)

Sequence modifications

A, B, C, D: 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	4
	Total formula weight	81426.3
Non-Polymers*	Number of molecules	8
	Total formula weight	3125.4
All*	Total formula weight	84551.7

*Water molecules are not included.