8PPZ

Co-crystal structure of FKBP12, compound 7 and the FRB fragment of mTOR

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A	Peptidyl-prolyl cis-trans isomerase FKBP1A	polymer	107	11832.5	1	UniProt (P62942) Pfam (PF00254) In PDB	Homo sapiens (human)	PPIase FKBP1A,12 kDa FK506-binding protein,12 kDa FKBP,FKBP-12,Calstabin-1,FK506-binding protein 1A,FKBP-1A,Immunophilin FKBP12,Rotamase
2	B	Serine/threonine-protein kinase mTOR	polymer	98	11747.4	1	UniProt (P42345) Pfam (PF08771) In PDB	Homo sapiens (human)	FK506-binding protein 12-rapamycin complex-associated protein 1,FKBP12-rapamycin complex-associated protein,Mammalian target of rapamycin,mTOR,Mechanistic target of rapamycin,Rapamycin and FKBP12 target 1,Rapamycin target protein 1
3	A	(1~{S},5~{S},6~{R})-10-[3,5-bis(chloranyl)phenyl]sulfonyl-5-[(~{E})-2-(2-chlorophenyl)ethenyl]-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one	non-polymer		590.9	1	Chemie (0AN)
4	A, B	CALCIUM ION	non-polymer		40.1	4	Chemie (CA)
5	B	ACETATE ION	non-polymer		59.0	1	Chemie (ACT)
6		water	water		18.0	128	Chemie (HOH)

Sequence modifications

A: 1 - 107 (UniProt: P62942)

PDB	External Database	Details
Val 22	Cys 23	engineered mutation

B: 2025 - 2114 (UniProt: P42345)

PDB	External Database	Details
Gly 2017	-	expression tag
Ala 2018	-	expression tag
Met 2019	-	expression tag
Asp 2020	-	expression tag
Pro 2021	-	expression tag
Glu 2022	-	expression tag
Phe 2023	-	expression tag
Met 2024	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	23579.9
Non-Polymers*	Number of molecules	6
	Total formula weight	810.3
All*	Total formula weight	24390.2

*Water molecules are not included.