5QCM

FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl ~{N}-[4-[[(1~{S})-2-[(~{E})-3-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1~{H}-isoquinolin-1-yl]carbonylamino]phenyl]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	A	methyl ~{N}-[4-[[(1~{S})-2-[(~{E})-3-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1~{H}-isoquinolin-1-yl]carbonylamino]phenyl]carbamate	non-polymer		576.0	1	Chemie (BVJ)
3	A	SULFATE ION	non-polymer		96.1	1	Chemie (SO4)
4	A	1,2-ETHANEDIOL	non-polymer		62.1	15	Chemie (EDO)
5		water	water		18.0	153	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	1
	Total formula weight	27600.3
Non-Polymers*	Number of molecules	17
	Total formula weight	1603.1
All*	Total formula weight	29203.4

*Water molecules are not included.