Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T83369 | Target Info | |||
| Target Name | Coagulation factor IX (F9) | ||||
| Synonyms | Plasma thromboplastin component; PTC protein; Factor IX; Christmas factor | ||||
| Target Type | Successful Target | ||||
| Gene Name | F9 | ||||
| Biochemical Class | Peptidase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | L-Alpha-Glutamyl-N-{(1s)-4-{[amino(Iminio)methyl]amino}-1-[(1s)-2-Chloro-1-Hydroxyethyl]butyl}glycinamide | Ligand Info | |||
| Canonical SMILES | C(CC(C(CCl)O)NC(=O)CNC(=O)C(CCC(=O)O)N)C[NH+]=C(N)N | ||||
| InChI | 1S/C14H27ClN6O5/c15-6-10(22)9(2-1-5-19-14(17)18)21-11(23)7-20-13(26)8(16)3-4-12(24)25/h8-10,22H,1-7,16H2,(H,20,26)(H,21,23)(H,24,25)(H4,17,18,19)/p+1/t8-,9-,10+/m0/s1 | ||||
| InChIKey | XELWNHKFCNMWQO-LPEHRKFASA-O | ||||
| PubChem Compound ID | 137347860 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 5JB8 Crystal structure of factor IXa variant K98T in complex with EGR-chloromethylketone | ||||||
| Method | X-ray diffraction | Resolution | 1.45 Å | Mutation | Yes | [1] |
| PDB Sequence |
VVGGEDAKPG
25 QFPWQVVLNG35 KVDAFCGGSI46 VNEKWIVTAA56 HCVETGVKIT65 VVAGEHNIEE 75 TEHTEQKRNV85 IRIIPHHNYN95 AAINTYNHDI103 ALLELDEPLV113 LNSYVTPICI 123 ADKEYTNIFL131 KFGSGYVSGW141 GRVFHKGRSA152 LVLQYLRVPL162 VDRATCLRST 172 KFTIYNNMFC182 AGFHEGGRDS190 CQGDSGGPHV200 TEVEGTSFLT210 GIISWGEECA 221 MKGKYGIYTK230 VSRYVNWIKE240 KTKLT
|
|||||
|
|
PHE41
3.873
CYS42
3.418
HIS57
1.463
CYS58
3.763
TYR99
2.470
ARG143
4.713
HIS147
3.693
PHE174
4.260
ASP189
2.034
SER190
2.383
CYS191
2.901
GLN192
2.256
GLY193
2.466
ASP194
3.635
|
|||||
| PDB ID: 5JBB Crystal structure of factor IXa variant V16I K98T Y177T I213V in complex with EGR-chloromethylketone | ||||||
| Method | X-ray diffraction | Resolution | 1.56 Å | Mutation | Yes | [1] |
| PDB Sequence |
IVGGEDAKPG
25 QFPWQVVLNG35 KVDAFCGGSI46 VNEKWIVTAA56 HCVETGVKIT65 VVAGEHNIEE 75 TEHTEQKRNV85 IRIIPHHNYN95 AAINTYNHDI103 ALLELDEPLV113 LNSYVTPICI 123 ADKEYTNIFL131 KFGSGYVSGW141 GRVFHKGRSA152 LVLQYLRVPL162 VDRATCLRST 172 KFTITNNMFC182 AGFHEGGRDS190 CQGDSGGPHV200 TEVEGTSFLT210 GIVSWGEECA 221 MKGKYGIYTK230 VSRYVNWIKE240 KTKLT
|
|||||
|
|
PHE41
3.919
CYS42
3.537
HIS57
1.464
CYS58
3.902
TYR99
2.466
ARG143
4.132
HIS147
3.895
PHE174
4.444
ASP189
2.098
SER190
2.414
CYS191
2.691
GLN192
2.241
GLY193
2.405
ASP194
3.558
|
|||||
| PDB ID: 7AHV Anti-FIXa Fab of mim8 in complex with human FIXa | ||||||
| Method | X-ray diffraction | Resolution | 3.11 Å | Mutation | No | [2] |
| PDB Sequence |
VVGGEDAKPG
25 QFPWQVVLNG35 KVDAFCGGSI46 VNEKWIVTAA56 HCVETGVKIT65 VVAGEHNIEE 75 TEHTEQKRNV85 IRIIPHHNYN95 AAINKYNHDI103 ALLELDEPLV113 LNSYVTPICI 123 ADKEYTNIFL131 KFGSGYVSGW141 GRVFHKGRSA152 LVLQYLRVPL162 VDRATCLRST 172 KFTIYNNMFC182 AGFHEGGRDS190 CQGDSGGPHV200 TEVEGTSFLT210 GIISWGEECA 221 MKGKYGIYTK230 VSRYVNWIKE240 KTKLT
|
|||||
|
|
PHE41
4.596
CYS42
3.959
HIS57
1.432
CYS58
4.026
TYR99
2.942
HIS147
4.478
ASP189
2.528
SER190
2.846
CYS191
3.326
GLN192
3.004
GLY193
3.191
ASP194
3.889
SER195
1.526
|
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Releasing the brakes in coagulation Factor IXa by co-operative maturation of the substrate-binding site. Biochem J. 2016 Aug 1;473(15):2395-411. | ||||
| REF 2 | A factor VIIIa-mimetic bispecific antibody, Mim8, ameliorates bleeding upon severe vascular challenge in hemophilia A mice. Blood. 2021 Oct 7;138(14):1258-1268. | ||||
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