4Y8Y

Factor XIa in complex with the inhibitor methyl (4-{4-chloro-2-[(1S)-1-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-3-(morpholin-4-yl)-3-oxopropyl]-1H-imidazol-5-yl}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 (A)	Coagulation factor XIa	polymer	244	27600.3	1	UniProt (P03951) Pfam (PF00089)	Homo sapiens (Human)	FXI, Plasma thromboplastin antecedent, PTA
2	B (A)	methyl (4-{4-chloro-2-[(1S)-1-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-3-(morpholin-4-yl)-3-oxopropyl]-1H-imidazol-5-yl}phenyl)carbamate	non-polymer		640.5	1	Chemie (4D5)
3	C, D (A)	SULFATE ION	non-polymer		96.1	2	Chemie (SO4)
4	E, F, G, H, I... (A)	1,2-ETHANEDIOL	non-polymer		62.1	7	Chemie (EDO)
5	L (A)	water	water		18.0	78	Chemie (HOH)

Sequence modifications

A: 16 - 245 (UniProt: P03951)

PDB	External Database	Details
Gly 113	Asn 491	engineered mutation
Gly 115	Thr 493	engineered mutation
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	10
	Total formula weight	1267.1
All*	Total formula weight	28867.4

*Water molecules are not included.