5QTX

FACTOR XIA IN COMPLEX WITH THE INHIBITOR ethyl (2R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-14-[(methoxycarbonyl)amino]-1,2,3,4,5,6,7,9-octahydro-11,8-(azeno)-1,9-benzodiazacyclotridecine-2-carboxylate

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A (A)	Coagulation factor XI	polymer	244	27600.3	1	UniProt (P03951) Pfam (PF00089)	Homo sapiens (Human)	FXI,Plasma thromboplastin antecedent,PTA
2	B (H)	Coagulation factor XI	polymer	18	2159.4	1	UniProt (P03951)	Homo sapiens (Human)	FXI,Plasma thromboplastin antecedent,PTA
3	C (A)	ethyl (2R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-14-[(methoxycarbonyl)amino]-1,2,3,4,5,6,7,9-octahydro-11,8-(azeno)-1,9-benzodiazacyclotridecine-2-carboxylate	non-polymer		634.1	1	Chemie (QLD)
4	D, E (A)	SULFATE ION	non-polymer		96.1	2	Chemie (SO4)
5	F, G, H, I, J... (A)	1,2-ETHANEDIOL	non-polymer		62.1	13	Chemie (EDO)
6	S, T (A, H)	water	water		18.0	222	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

H: 357 - 369 (UniProt: P03951)

PDB	External Database	Details
Met 352	-	initiating methionine
Asp 353	-	expression tag
Asp 354	-	expression tag
Asp 355	-	expression tag
Asp 356	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	29759.8
Non-Polymers*	Number of molecules	16
	Total formula weight	1633.1
All*	Total formula weight	31392.9

*Water molecules are not included.