11XW

D189F thrombin inhibited with D-Phe-Pro-Arg-Chloromethylketone

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, C (A, C)	Thrombin light chain	polymer	49	5641.2	2	UniProt (P00734)	Homo sapiens (human)
2	B, D (B, D)	Thrombin heavy chain	polymer	273	31457.1	2	UniProt (P00734)	Homo sapiens (human)
3	E, H (B, D)	ACETATE ION	non-polymer		59.0	2	Chemie (ACT) PubChem (175)
4	F, I (B, D)	2-acetamido-2-deoxy-beta-D-glucopyranose	non-polymer		221.2	2	Chemie (NAG) PubChem (24139)
5	G, J (B, D)	D-phenylalanyl-N-[(2S,3S)-6-{[amino(iminio)methyl]amino}-1-chloro-2-hydroxyhexan-3-yl]-L-prolinamide	non-polymer		454.0	2	Chemie (0G6)
6	K, L, M, N (A, B, C, D)	water	water		18.0	328	Chemie (HOH)

Sequence modifications

B, D: 321 - 579 (UniProt: P00734)

PDB	External Database	Details
Phe 519	Asp 562	engineered mutation
Tyr 580	-	expression tag
Leu 581	-	expression tag
Glu 582	-	expression tag
Asp 583	-	expression tag
Gln 584	-	expression tag
Val 585	-	expression tag
Asp 586	-	expression tag
Pro 587	-	expression tag
Arg 588	-	expression tag
Leu 589	-	expression tag
Ile 590	-	expression tag
Asp 591	-	expression tag
Gly 592	-	expression tag
Lys 593	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	4
	Total formula weight	74196.6
Non-Polymers*	Number of molecules	6
	Total formula weight	1468.5
All*	Total formula weight	75665.1

*Water molecules are not included.