6W50
FACTOR XIA IN COMPLEX WITH THE INHIBITOR METHYL ((10R,14S)- 14-(4-(3-CHLORO-2,6-DIFLUOROPHENYL)-6-OXO-3,6-DIHYDRO- 1(2H)-PYRIDINYL)-10-METHYL-9-OXO-8,16- DIAZATRICYCLO[13.3.1.0~2,7~]NONADECA-1(19),2,4,6,15,17- HEXAEN-5-YL)CARBAMATE
Functional Information from GO Data
| Chain | GOid | namespace | contents |
| A | 0004252 | molecular_function | serine-type endopeptidase activity |
| A | 0006508 | biological_process | proteolysis |
Functional Information from PDB Data
| site_id | AC1 |
| Number of Residues | 27 |
| Details | binding site for residue SWP A 301 |
| Chain | Residue |
| A | ARG39 |
| A | GLY193 |
| A | ASP194 |
| A | SER195 |
| A | THR213 |
| A | SER214 |
| A | TRP215 |
| A | GLY218 |
| A | CYS219 |
| A | GLY226 |
| A | VAL227 |
| A | HIS40 |
| A | TYR228 |
| A | SO4302 |
| A | HOH415 |
| A | HOH449 |
| A | HOH454 |
| A | HOH467 |
| A | HOH578 |
| A | HOH594 |
| A | LEU41 |
| A | HIS57 |
| A | ILE151 |
| A | ASP189 |
| A | ALA190 |
| A | CYS191 |
| A | LYS192 |
| site_id | AC2 |
| Number of Residues | 6 |
| Details | binding site for residue SO4 A 302 |
| Chain | Residue |
| A | HIS57 |
| A | LYS192 |
| A | GLY193 |
| A | SER195 |
| A | SWP301 |
| A | HOH449 |
| site_id | AC3 |
| Number of Residues | 4 |
| Details | binding site for residue SO4 A 303 |
| Chain | Residue |
| A | ARG170 |
| A | ARG170 |
| A | ARG184 |
| A | ARG184 |
| site_id | AC4 |
| Number of Residues | 6 |
| Details | binding site for residue EDO A 304 |
| Chain | Residue |
| A | ASN49 |
| A | THR111 |
| A | VAL112 |
| A | GLY113 |
| A | TYR114 |
| A | HOH444 |
| site_id | AC5 |
| Number of Residues | 9 |
| Details | binding site for residue EDO A 305 |
| Chain | Residue |
| A | ARG24 |
| A | GLY25 |
| A | GLU26 |
| A | TRP27 |
| A | PRO28 |
| A | ILE70 |
| A | LEU71 |
| A | HOH422 |
| A | HOH491 |
| site_id | AC6 |
| Number of Residues | 4 |
| Details | binding site for residue EDO A 306 |
| Chain | Residue |
| A | GLU98 |
| A | GLY216 |
| A | GLU217 |
| A | HOH415 |
| site_id | AC7 |
| Number of Residues | 5 |
| Details | binding site for residue EDO A 307 |
| Chain | Residue |
| A | SER99 |
| A | GLY100 |
| A | TYR101 |
| A | THR177 |
| A | LYS179 |
| site_id | AC8 |
| Number of Residues | 5 |
| Details | binding site for residue EDO A 308 |
| Chain | Residue |
| A | GLU167 |
| A | ARG170 |
| A | GLU223 |
| A | PRO225 |
| A | HOH410 |
| site_id | AC9 |
| Number of Residues | 4 |
| Details | binding site for residue EDO A 309 |
| Chain | Residue |
| A | HIS178 |
| A | MET180 |
| A | ASN230 |
| A | HOH485 |
| site_id | AD1 |
| Number of Residues | 5 |
| Details | binding site for residue EDO A 310 |
| Chain | Residue |
| A | GLU26 |
| A | TRP27 |
| A | TRP137 |
| A | LYS157 |
| A | HOH496 |
| site_id | AD2 |
| Number of Residues | 2 |
| Details | binding site for residue EDO A 311 |
| Chain | Residue |
| A | GLN38 |
| A | HOH430 |
| site_id | AD3 |
| Number of Residues | 4 |
| Details | binding site for residue EDO A 312 |
| Chain | Residue |
| A | ILE47 |
| A | LEU239 |
| A | THR242 |
| A | GLN243 |
| site_id | AD4 |
| Number of Residues | 4 |
| Details | binding site for residue EDO A 313 |
| Chain | Residue |
| A | LYS175 |
| A | HIS178 |
| A | EDO315 |
| A | HOH538 |
| site_id | AD5 |
| Number of Residues | 5 |
| Details | binding site for residue EDO A 314 |
| Chain | Residue |
| A | ARG24 |
| A | SER99 |
| A | LYS175 |
| A | HOH498 |
| A | HOH520 |
| site_id | AD6 |
| Number of Residues | 3 |
| Details | binding site for residue EDO A 315 |
| Chain | Residue |
| A | LYS179 |
| A | GLU233 |
| A | EDO313 |
Functional Information from PROSITE/UniProt
| site_id | PS00134 |
| Number of Residues | 6 |
| Details | TRYPSIN_HIS Serine proteases, trypsin family, histidine active site. LTAAHC |
| Chain | Residue | Details |
| A | LEU53-CYS58 | |
| site_id | PS00135 |
| Number of Residues | 12 |
| Details | TRYPSIN_SER Serine proteases, trypsin family, serine active site. DAckGDSGGPLS |
| Chain | Residue | Details |
| A | ASP189-SER200 | |
Functional Information from SwissProt/UniProt
| site_id | SWS_FT_FI1 |
| Number of Residues | 3 |
| Details | ACT_SITE: Charge relay system |
| Chain | Residue | Details |
| A | HIS57 | |
| A | ASP102 | |
| A | SER195 | |
| site_id | SWS_FT_FI2 |
| Number of Residues | 1 |
| Details | BINDING: |
| Chain | Residue | Details |
| A | LYS169 | |
| Chain | Residue | Details |
| A | ASN72 | |
| Chain | Residue | Details |
| A | GLY113 | |
