Application | Comment | Organism |
---|---|---|
pharmacology | enyme is a potential target for development of antithrombotics, structure-based drug design approach usig the crystal structure of the enzyme-inhibitor complex | Homo sapiens |
Crystallization (Comment) | Organism |
---|---|
purified chymotrypsin treated enzyme lacking the first 45 amino acid residues, i.e. des(1-45)FXa, complexed with inhibitor, 8 mg/ml protein in 5 mM MES-NaOH, pH 6.0, 5 mM CaCl2, 0.001 mM inhibitor RPR128515, 0.003 ml mixed with equal volume of reservoir solution containing 18-20% PEG 600, 50 mM MES-NaOH, pH 5.7, hanging drop vapour diffusion method, 19°C, a few days, X-ray duffraction structure determination and analysis at 2.1 A resolution of crystals soaked in mother liquor containing 1-1.5 mM inhibitor and 5-10% dimethylformamide | Homo sapiens |
purified factor Xa, 8 mg/ml, in MES-NaOH, pH 6.0, 5 mM CaCl2, 0.001 mM inhibitor RPR128515, hanging drop vapour diffusion method, equal volume of 0.003 ml of protein and reservoir solution, the latter containing 18-20% PEG 600, 50 mM MES-NaOH, pH 5.7, 19°C, a few days, seeding cycles are necessary to improve size and shape of the crystals, X-ray diffraction structure determination and analysis at 2.1 A resolution | Homo sapiens |
Inhibitors | Comment | Organism | Structure |
---|---|---|---|
additional information | neutral groups such as chlorobenzohtiophene or chlorothiophene and basic groups such as benzamidine interact in the S1 pocket through the neutral group whereas the S4 pocket is occupied by the basic moiety | Homo sapiens | |
RPR128515 | compound contains a benzamidine moiety and surrogate of the basic group, binds in a canonical fashion typical for synthetic serine protease inhibitors, no direct hydrogen bonding with the carboxylate of Asp189 at the bottom of the S1 pocket, binding mode and inhibition mechanism; i.e. 3-[(3'-aminomethyl-biphenyl-4-carbonyl)-amino]-2-(3-carbamimidoyl-benzyl)-butyric acid methyl ester | Homo sapiens | |
RPR131247 | compound contains a benzamidine moiety and surrogate of the basic group, binds in a canonical fashion typical for synthetic serine protease inhibitors, no direct hydrogen bonding with the carboxylate of Asp189 at the bottom of the S1 pocket, binding mode and inhibition mechanism | Homo sapiens | |
RPR132747 | i.e. 3-[4-(6-chloro-benzo[b]thiophene-2-sulfonyl)-2-oxo-piperazin-1-ylmethyl]-benzamidine, non-peptide inhibitor based on a sulfonylpiperazinone scaffold | Homo sapiens | |
RPR200095 | i.e. 4-[4-(6-chloro-benzo[b]thiophene-2-sulfonyl)-2-oxo-piperazin-1-ylmethyl]-benzamidine | Homo sapiens | |
RPR208707 | compound contains a benzamidine moiety and surrogate of the basic group, binds in a canonical fashion typical for synthetic serine protease inhibitors, no direct hydrogen bonding with the carboxylate of Asp189 at the bottom of the S1 pocket, binding mode and inhibition mechanism | Homo sapiens | |
RPR208815 | compound contains a benzamidine moiety and surrogate of the basic group, binds in a canonical fashion typical for synthetic serine protease inhibitors, no direct hydrogen bonding with the carboxylate of Asp189 at the bottom of the S1 pocket, binding mode and inhibition mechanism | Homo sapiens | |
RPR208944 | i.e. 4-(6-chloro-benzo[b]thiophene-2-sulfonyl)-1-[1-(2-hydroxy-ethyl)-1H-pyrrolo[3,2-c]pyridin-2-ylmethyl]-piperazin-2-one | Homo sapiens | |
RPR209685 | i.e. 4-[2-(5-chloro-thiophen-2-yl)-ethenesulfonyl]-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-piperazin-2-one | Homo sapiens |
Natural Substrates | Organism | Comment (Nat. Sub.) | Natural Products | Comment (Nat. Pro.) | Rev. | Reac. |
---|---|---|---|---|---|---|
additional information | Homo sapiens | enzyme is involved in the coagulation cascade | ? | - |
? |
Organism | UniProt | Comment | Textmining |
---|---|---|---|
Homo sapiens | P00742 | - |
- |
Reaction | Comment | Organism | Reaction ID |
---|---|---|---|
selective cleavage of Arg-/-Thr and then Arg-/-Ile bonds in prothrombin to form thrombin | scutelarin has similar specificity | Homo sapiens |
Source Tissue | Comment | Organism | Textmining |
---|---|---|---|
commercial preparation | - |
Homo sapiens | - |
Substrates | Comment Substrates | Organism | Products | Comment (Products) | Rev. | Reac. |
---|---|---|---|---|---|---|
additional information | enzyme is involved in the coagulation cascade | Homo sapiens | ? | - |
? | |
prothrombin + H2O | - |
Homo sapiens | thrombin + ? | - |
? |
Synonyms | Comment | Organism |
---|---|---|
factor Xa | - |
Homo sapiens |
FXa | - |
Homo sapiens |
More | the enzyme belongs to the peptidase family S1, i.e. trypsin family | Homo sapiens |
Ki Value [mM] | Ki Value maximum [mM] | Inhibitor | Comment | Organism | Structure |
---|---|---|---|---|---|
0.0000007 | - |
RPR131247 | with respect to factor Xa | Homo sapiens | |
0.0000009 | - |
RPR128515 | - |
Homo sapiens | |
0.0000009 | - |
RPR128515 | with respect to factor Xa | Homo sapiens | |
0.0000011 | - |
RPR209685 | - |
Homo sapiens | |
0.0000013 | - |
RPR200095 | - |
Homo sapiens | |
0.0000018 | - |
RPR208707 | with respect to factor Xa | Homo sapiens | |
0.0000022 | - |
RPR208815 | with respect to factor Xa | Homo sapiens | |
0.000003 | - |
RPR208944 | - |
Homo sapiens | |
0.000018 | - |
RPR132747 | - |
Homo sapiens | |
0.003 | - |
RPR128515 | above, with respect to thrombin | Homo sapiens | |
0.004 | - |
RPR131247 | above, with respect to thrombin | Homo sapiens | |
0.004 | - |
RPR208815 | above, with respect to thrombin | Homo sapiens | |
0.004 | - |
RPR208707 | above, with respect to thrombin | Homo sapiens |