5Q0F

FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(4R,5E,8S)-8-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-4-methyl-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A	Coagulation factor XI	polymer	244	27600.3	1	UniProt (P03951) Pfam (PF00089) In PDB	Homo sapiens (Human)	FXI,Plasma thromboplastin antecedent,PTA
2	H	MET-ASP-ASP-ASP-ASP-LYS-MET-ASP-ASN-GLU-CYS-THR-THR-LYS-ILE-LYS-PRO-ARG	polymer	18	2159.4	1	UniProt (by SIFTS) (P03951) In PDB	HOMO SAPIENS (HUMAN)
3	A	methyl [(4R,5E,8S)-8-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-4-methyl-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate	non-polymer		602.0	1	Chemie (9FA)
4	A	SULFATE ION	non-polymer		96.1	2	Chemie (SO4)
5	A	1,2-ETHANEDIOL	non-polymer		62.1	12	Chemie (EDO)
6		water	water		18.0	193	Chemie (HOH)

Sequence modifications

A: 16 - 245 (UniProt: P03951)

PDB	External Database	Details
Gly 113	Asn 491	conflict
Gly 115	Thr 493	conflict
His 246	-	expression tag
His 247	-	expression tag
His 248	-	expression tag
His 249	-	expression tag
His 250	-	expression tag
His 251	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	29759.8
Non-Polymers*	Number of molecules	15
	Total formula weight	1539.0
All*	Total formula weight	31298.7

*Water molecules are not included.