4TY6

Factor XIa in complex with the inhibitor 4-{2-[(1S)-1-({[trans-4-(aminomethyl)cyclohexyl]carbonyl}amino)-2-phenylethyl]-1H-imidazol-4-yl}benzamide

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)	CYS-THR-THR-LYS-ILE-LYS-PRO	polymer	18	2159.4	1	UniProt (P03951)	Homo sapiens (Human)	FXI,Plasma thromboplastin antecedent,PTA
3	C (A)	4-{2-[(1S)-1-({[trans-4-(aminomethyl)cyclohexyl]carbonyl}amino)-2-phenylethyl]-1H-imidazol-4-yl}benzamide	non-polymer		445.6	1	Chemie (39D)
4	D (A)	SULFATE ION	non-polymer		96.1	1	Chemie (SO4)
5	E, F, G, H, I... (A)	1,2-ETHANEDIOL	non-polymer		62.1	8	Chemie (EDO)
6	M, N (A, H)	water	water		18.0	242	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

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	10
	Total formula weight	1038.2
All*	Total formula weight	30797.9

*Water molecules are not included.