3W86
Structure of Trypanosoma cruzi dihydroorotate dehydrogenase in complex with SH-1-96
Functional Information from GO Data
| Chain | GOid | namespace | contents |
| A | 0004152 | molecular_function | dihydroorotate dehydrogenase activity |
| A | 0005737 | cellular_component | cytoplasm |
| A | 0006207 | biological_process | 'de novo' pyrimidine nucleobase biosynthetic process |
| A | 0006221 | biological_process | pyrimidine nucleotide biosynthetic process |
| A | 0006222 | biological_process | UMP biosynthetic process |
| A | 0016491 | molecular_function | oxidoreductase activity |
| A | 0016627 | molecular_function | oxidoreductase activity, acting on the CH-CH group of donors |
| A | 0044205 | biological_process | 'de novo' UMP biosynthetic process |
| A | 1990663 | molecular_function | dihydroorotate dehydrogenase (fumarate) activity |
| B | 0004152 | molecular_function | dihydroorotate dehydrogenase activity |
| B | 0005737 | cellular_component | cytoplasm |
| B | 0006207 | biological_process | 'de novo' pyrimidine nucleobase biosynthetic process |
| B | 0006221 | biological_process | pyrimidine nucleotide biosynthetic process |
| B | 0006222 | biological_process | UMP biosynthetic process |
| B | 0016491 | molecular_function | oxidoreductase activity |
| B | 0016627 | molecular_function | oxidoreductase activity, acting on the CH-CH group of donors |
| B | 0044205 | biological_process | 'de novo' UMP biosynthetic process |
| B | 1990663 | molecular_function | dihydroorotate dehydrogenase (fumarate) activity |
Functional Information from PDB Data
| site_id | AC1 |
| Number of Residues | 16 |
| Details | BINDING SITE FOR RESIDUE W86 A 401 |
| Chain | Residue |
| A | LYS43 |
| A | ASN194 |
| A | SER195 |
| A | LYS214 |
| A | GOL404 |
| A | FMN412 |
| A | HOH691 |
| A | HOH699 |
| A | ASN53 |
| A | ASN67 |
| A | SER68 |
| A | MET69 |
| A | GLY70 |
| A | LEU71 |
| A | ASN127 |
| A | PRO131 |
| site_id | AC2 |
| Number of Residues | 9 |
| Details | BINDING SITE FOR RESIDUE GOL A 402 |
| Chain | Residue |
| A | CYS31 |
| A | ALA34 |
| A | SER35 |
| A | HOH533 |
| B | CYS31 |
| B | ALA34 |
| B | SER35 |
| B | PRO279 |
| B | HOH635 |
| site_id | AC3 |
| Number of Residues | 7 |
| Details | BINDING SITE FOR RESIDUE GOL A 403 |
| Chain | Residue |
| A | LYS214 |
| A | PHE217 |
| A | HOH550 |
| A | HOH696 |
| B | ILE171 |
| B | ARG239 |
| B | GOL404 |
| site_id | AC4 |
| Number of Residues | 8 |
| Details | BINDING SITE FOR RESIDUE GOL A 404 |
| Chain | Residue |
| A | SER129 |
| A | PRO166 |
| A | ASN194 |
| A | SER195 |
| A | W86401 |
| A | HOH523 |
| A | HOH691 |
| A | HOH803 |
| site_id | AC5 |
| Number of Residues | 7 |
| Details | BINDING SITE FOR RESIDUE GOL A 405 |
| Chain | Residue |
| A | PHE61 |
| A | ASP203 |
| A | NCO428 |
| A | HOH572 |
| A | HOH635 |
| A | HOH762 |
| A | HOH838 |
| site_id | AC6 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE GOL A 406 |
| Chain | Residue |
| A | GLU277 |
| A | ARG284 |
| A | HOH641 |
| A | HOH843 |
| B | GLU27 |
| site_id | AC7 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE GOL A 407 |
| Chain | Residue |
| A | TYR58 |
| A | GLN275 |
| A | CAC410 |
| A | HOH541 |
| A | HOH609 |
| A | HOH683 |
| site_id | AC8 |
| Number of Residues | 9 |
| Details | BINDING SITE FOR RESIDUE GOL A 408 |
| Chain | Residue |
| A | VAL10 |
| A | SER90 |
| A | LYS91 |
| A | PRO93 |
| A | EDO419 |
| A | HOH547 |
| A | HOH567 |
| A | HOH630 |
| A | HOH658 |
| site_id | AC9 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE GOL A 409 |
| Chain | Residue |
| A | PRO241 |
| A | LYS243 |
| A | HOH746 |
| A | HOH836 |
| site_id | BC1 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE CAC A 410 |
| Chain | Residue |
| A | ASP28 |
| A | GOL407 |
| A | HOH548 |
| A | HOH594 |
| A | HOH818 |
| A | HOH820 |
| site_id | BC2 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE CAC A 411 |
| Chain | Residue |
| A | LYS296 |
| A | TYR298 |
| A | EDO423 |
| B | HOH619 |
| B | HOH843 |
| B | HOH930 |
| site_id | BC3 |
| Number of Residues | 24 |
| Details | BINDING SITE FOR RESIDUE FMN A 412 |
| Chain | Residue |
| A | GLY250 |
| A | GLY271 |
| A | THR272 |
| A | W86401 |
| A | HOH509 |
| A | HOH518 |
| A | HOH529 |
| A | HOH835 |
| A | ALA18 |
| A | ALA19 |
| A | GLY20 |
| A | LYS43 |
| A | SER44 |
| A | TYR58 |
| A | ASN67 |
| A | ASN127 |
| A | LYS164 |
| A | VAL193 |
| A | ASN194 |
| A | GLY221 |
| A | GLY222 |
| A | ILE225 |
| A | CYS248 |
| A | GLY249 |
| site_id | BC4 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE EDO A 413 |
| Chain | Residue |
| A | ARG238 |
| A | GLY306 |
| A | VAL308 |
| A | THR310 |
| A | HOH581 |
| site_id | BC5 |
| Number of Residues | 2 |
| Details | BINDING SITE FOR RESIDUE EDO A 414 |
| Chain | Residue |
| A | GLU119 |
| A | HOH574 |
| site_id | BC6 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE EDO A 415 |
| Chain | Residue |
| A | PRO185 |
| A | EDO425 |
| A | HOH506 |
| A | HOH684 |
| site_id | BC7 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE EDO A 416 |
| Chain | Residue |
| A | ARG50 |
| A | ASP51 |
| A | HOH539 |
| A | HOH617 |
| site_id | BC8 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE EDO A 417 |
| Chain | Residue |
| A | PHE61 |
| A | PRO62 |
| A | GLU276 |
| A | HOH642 |
| A | HOH656 |
| A | HOH726 |
| site_id | BC9 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE EDO A 418 |
| Chain | Residue |
| A | GLY297 |
| A | ARG299 |
| A | GLU303 |
| A | HOH857 |
| B | SER90 |
| B | HOH808 |
| site_id | CC1 |
| Number of Residues | 7 |
| Details | BINDING SITE FOR RESIDUE EDO A 419 |
| Chain | Residue |
| A | ALA12 |
| A | SER36 |
| A | SER37 |
| A | LYS91 |
| A | GOL408 |
| A | HOH547 |
| A | HOH826 |
| site_id | CC2 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE EDO A 420 |
| Chain | Residue |
| A | GLU255 |
| A | ARG295 |
| A | LYS296 |
| B | GLU205 |
| site_id | CC3 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE EDO A 421 |
| Chain | Residue |
| A | LYS223 |
| A | HOH862 |
| B | LEU63 |
| B | HOH653 |
| B | HOH900 |
| site_id | CC4 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE EDO A 422 |
| Chain | Residue |
| A | GLU302 |
| A | ARG307 |
| A | EDO423 |
| B | SER90 |
| B | GOL409 |
| site_id | CC5 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE EDO A 423 |
| Chain | Residue |
| A | TYR298 |
| A | GLU303 |
| A | ARG307 |
| A | CAC411 |
| A | EDO422 |
| site_id | CC6 |
| Number of Residues | 8 |
| Details | BINDING SITE FOR RESIDUE EDO A 424 |
| Chain | Residue |
| A | ARG239 |
| A | PRO241 |
| A | HOH636 |
| A | HOH687 |
| A | HOH786 |
| B | GLU105 |
| B | ALA108 |
| B | EDO413 |
| site_id | CC7 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE EDO A 425 |
| Chain | Residue |
| A | SER154 |
| A | LEU155 |
| A | EDO415 |
| A | HOH616 |
| A | HOH792 |
| site_id | CC8 |
| Number of Residues | 3 |
| Details | BINDING SITE FOR RESIDUE EDO A 426 |
| Chain | Residue |
| A | SER47 |
| A | ALA48 |
| A | HOH796 |
| site_id | CC9 |
| Number of Residues | 10 |
| Details | BINDING SITE FOR RESIDUE NCO A 427 |
| Chain | Residue |
| A | GLN275 |
| A | GLU276 |
| A | GLY278 |
| A | HOH633 |
| A | HOH666 |
| A | HOH679 |
| A | HOH682 |
| B | GLN275 |
| B | GLU276 |
| B | GLY278 |
| site_id | DC1 |
| Number of Residues | 7 |
| Details | BINDING SITE FOR RESIDUE NCO A 428 |
| Chain | Residue |
| A | ASP203 |
| A | GLU205 |
| A | GOL405 |
| A | HOH764 |
| B | ASP203 |
| B | GLU205 |
| B | SER206 |
| site_id | DC2 |
| Number of Residues | 17 |
| Details | BINDING SITE FOR RESIDUE W86 B 401 |
| Chain | Residue |
| B | LYS43 |
| B | ARG50 |
| B | ASN53 |
| B | ASN67 |
| B | SER68 |
| B | MET69 |
| B | GLY70 |
| B | LEU71 |
| B | ASN127 |
| B | PRO131 |
| B | ASN194 |
| B | SER195 |
| B | LYS214 |
| B | GOL403 |
| B | FMN412 |
| B | HOH682 |
| B | HOH688 |
| site_id | DC3 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE GOL B 402 |
| Chain | Residue |
| A | ILE171 |
| A | ARG239 |
| B | LYS214 |
| B | PHE217 |
| B | HOH942 |
| site_id | DC4 |
| Number of Residues | 7 |
| Details | BINDING SITE FOR RESIDUE GOL B 403 |
| Chain | Residue |
| B | SER129 |
| B | GLN138 |
| B | SER195 |
| B | W86401 |
| B | HOH682 |
| B | HOH686 |
| B | HOH864 |
| site_id | DC5 |
| Number of Residues | 7 |
| Details | BINDING SITE FOR RESIDUE GOL B 404 |
| Chain | Residue |
| A | GLN215 |
| A | GOL403 |
| A | HOH695 |
| B | ARG238 |
| B | HOH666 |
| B | HOH870 |
| B | HOH871 |
| site_id | DC6 |
| Number of Residues | 7 |
| Details | BINDING SITE FOR RESIDUE GOL B 405 |
| Chain | Residue |
| B | PHE61 |
| B | ASP203 |
| B | HOH599 |
| B | HOH652 |
| B | HOH654 |
| B | HOH756 |
| B | HOH758 |
| site_id | DC7 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE GOL B 406 |
| Chain | Residue |
| B | GLN275 |
| B | HOH557 |
| B | HOH569 |
| B | HOH624 |
| B | HOH860 |
| B | HOH910 |
| site_id | DC8 |
| Number of Residues | 8 |
| Details | BINDING SITE FOR RESIDUE GOL B 407 |
| Chain | Residue |
| A | ASN5 |
| B | LEU4 |
| B | ASN5 |
| B | ARG305 |
| B | HOH622 |
| B | HOH661 |
| B | HOH794 |
| B | HOH796 |
| site_id | DC9 |
| Number of Residues | 7 |
| Details | BINDING SITE FOR RESIDUE GOL B 408 |
| Chain | Residue |
| B | PRO241 |
| B | ASP242 |
| B | LYS243 |
| B | LEU244 |
| B | GOL410 |
| B | HOH554 |
| B | HOH881 |
| site_id | EC1 |
| Number of Residues | 10 |
| Details | BINDING SITE FOR RESIDUE GOL B 409 |
| Chain | Residue |
| A | THR300 |
| A | GLU302 |
| A | GLU303 |
| A | EDO422 |
| B | VAL10 |
| B | TYR89 |
| B | SER90 |
| B | PRO93 |
| B | HOH592 |
| B | HOH665 |
| site_id | EC2 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE GOL B 410 |
| Chain | Residue |
| B | TYR237 |
| B | ARG238 |
| B | PRO241 |
| B | GOL408 |
| B | HOH536 |
| B | HOH640 |
| site_id | EC3 |
| Number of Residues | 7 |
| Details | BINDING SITE FOR RESIDUE GOL B 411 |
| Chain | Residue |
| A | GLU183 |
| A | HOH848 |
| B | ALA48 |
| B | HOH705 |
| B | HOH707 |
| B | HOH708 |
| B | HOH710 |
| site_id | EC4 |
| Number of Residues | 23 |
| Details | BINDING SITE FOR RESIDUE FMN B 412 |
| Chain | Residue |
| B | ALA18 |
| B | ALA19 |
| B | GLY20 |
| B | LYS43 |
| B | SER44 |
| B | ASN67 |
| B | ASN127 |
| B | LYS164 |
| B | VAL193 |
| B | ASN194 |
| B | GLY221 |
| B | GLY222 |
| B | ILE225 |
| B | CYS248 |
| B | GLY249 |
| B | GLY250 |
| B | GLY271 |
| B | THR272 |
| B | W86401 |
| B | HOH504 |
| B | HOH514 |
| B | HOH519 |
| B | HOH685 |
| site_id | EC5 |
| Number of Residues | 8 |
| Details | BINDING SITE FOR RESIDUE EDO B 413 |
| Chain | Residue |
| A | ARG239 |
| A | EDO424 |
| A | HOH786 |
| B | GLU104 |
| B | ALA108 |
| B | ARG111 |
| B | HOH828 |
| B | HOH829 |
| site_id | EC6 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE EDO B 414 |
| Chain | Residue |
| B | SER47 |
| B | PHE76 |
| B | ASP77 |
| B | HOH537 |
| B | HOH586 |
| B | HOH708 |
| site_id | EC7 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE EDO B 415 |
| Chain | Residue |
| A | HOH724 |
| B | PHE61 |
| B | PRO62 |
| B | GLU276 |
| B | HOH633 |
| B | HOH906 |
| site_id | EC8 |
| Number of Residues | 8 |
| Details | BINDING SITE FOR RESIDUE EDO B 416 |
| Chain | Residue |
| B | TYR252 |
| B | ALA273 |
| B | GLU276 |
| B | GLU277 |
| B | ARG284 |
| B | HOH632 |
| B | HOH633 |
| B | HOH772 |
| site_id | EC9 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE EDO B 417 |
| Chain | Residue |
| A | LEU63 |
| A | HOH822 |
| A | HOH862 |
| B | LYS223 |
| B | HOH588 |
| B | HOH631 |
| site_id | FC1 |
| Number of Residues | 2 |
| Details | BINDING SITE FOR RESIDUE EDO B 418 |
| Chain | Residue |
| B | GLU55 |
| B | HOH858 |
| site_id | FC2 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE EDO B 419 |
| Chain | Residue |
| B | SER84 |
| B | HIS87 |
| B | LYS120 |
| B | HOH584 |
Functional Information from SwissProt/UniProt
| site_id | SWS_FT_FI1 |
| Number of Residues | 2 |
| Details | ACT_SITE: Nucleophile => ECO:0000250 |
| Chain | Residue | Details |
| A | CYS130 | |
| B | CYS130 |
| site_id | SWS_FT_FI2 |
| Number of Residues | 12 |
| Details | BINDING: BINDING => ECO:0000269|PubMed:18302934 |
| Chain | Residue | Details |
| A | VAL193 | |
| A | GLY222 | |
| A | GLY249 | |
| A | GLY271 | |
| B | ALA19 | |
| B | LYS164 | |
| B | VAL193 | |
| B | GLY222 | |
| B | GLY249 | |
| B | GLY271 | |
| A | ALA19 | |
| A | LYS164 |
| site_id | SWS_FT_FI3 |
| Number of Residues | 10 |
| Details | BINDING: |
| Chain | Residue | Details |
| A | ASN194 | |
| B | LYS43 | |
| B | ASN67 | |
| B | ASN127 | |
| B | ASN132 | |
| B | ASN194 | |
| A | LYS43 | |
| A | ASN67 | |
| A | ASN127 | |
| A | ASN132 |
