Literature summary for 3.4.21.5 extracted from

Recacha, R.; Costanzo, M.J.; Maryanoff, B.E.; Carson, M.; DeLucas, L.; Chattopadhyay, D.
Structure of human alpha-thrombin complexed with RWJ-51438 at 1.7 A: unusual perturbation of the 60A-60I insertion loop (2000), Acta Crystallogr. Sect. D, 56, 1395-1400.

No PubMed abstract available

Crystallization (Commentary)

Crystallization (Comment)	Organism
about 6 mg/ml alpha-thrombin in ternary complex with hirugen and inhibitor RWJ-51438, in 50 mM phosphate buffer, pH 7.3, room temperature, hanging drop method, equal volume of 0.003 mL of protein complex and reservoir solution, the latter containing 0.1 M sodium cacodylate, pH 6.5, 0.75 M sodium acetate, 0.01% w/v sodium azide, 20% w/v PEG 4000, equilibration against 1 ml reservoir solution, 5 days, X-ray diffraction structure determination and analysis at 1.7 A resolution with 25% glycerol as cryoprotectant	Homo sapiens

Crystallization (Comment)

Organism

about 6 mg/ml alpha-thrombin in ternary complex with hirugen and inhibitor RWJ-51438, in 50 mM phosphate buffer, pH 7.3, room temperature, hanging drop method, equal volume of 0.003 mL of protein complex and reservoir solution, the latter containing 0.1 M sodium cacodylate, pH 6.5, 0.75 M sodium acetate, 0.01% w/v sodium azide, 20% w/v PEG 4000, equilibration against 1 ml reservoir solution, 5 days, X-ray diffraction structure determination and analysis at 1.7 A resolution with 25% glycerol as cryoprotectant

Homo sapiens

Inhibitors

Inhibitors	Comment	Organism	Structure
RWJ-50353	carboxylated derivative of RWJ-51438, benzothiazole-activated inhibitor	Homo sapiens
RWJ-51438	benzothiazole-activated inhibitor, binds to His57 of the enzyme via hydrogen bond, the carboxylate substituent on the benzothiazole group forms salt bridges with Lys60F NZ and the NZ of the symmetry-related residues Lys236 and Lys240, which introduces steric effects that perturb the 60A-60I insertion loop, especially at residues Trp60D and Phe60H	Homo sapiens

Organism

Organism	UniProt	Comment	Textmining
Homo sapiens	-	-	-

Reaction

Reaction	Comment	Organism	Reaction ID
selective cleavage of Arg-/-Gly bonds in fibrinogen to form fibrin and release fibrinopeptides A and B	active site and P1' interactions, overview	Homo sapiens	a

Synonyms

Synonyms	Comment	Organism
alpha-thrombin	-	Homo sapiens

Ki Value [mM]

Ki Value [mM]	Ki Value maximum [mM]	Inhibitor	Comment	Organism	Structure
0.00000000000014	-	RWJ-50353	-	Homo sapiens
0.0000000000011	-	RWJ-51438	-	Homo sapiens