3W87
Structure of Trypanosoma cruzi dihydroorotate dehydrogenase in complex with SH-1-103
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 | 15 |
| Details | BINDING SITE FOR RESIDUE W87 A 401 |
| Chain | Residue |
| A | LYS43 |
| A | ASN194 |
| A | SER195 |
| A | GOL404 |
| A | FMN417 |
| A | HOH678 |
| A | HOH686 |
| A | ARG50 |
| A | ASN53 |
| A | ASN67 |
| A | MET69 |
| A | GLY70 |
| A | LEU71 |
| A | ASN127 |
| A | PRO131 |
| site_id | AC2 |
| Number of Residues | 10 |
| Details | BINDING SITE FOR RESIDUE GOL A 402 |
| Chain | Residue |
| A | CYS31 |
| A | ALA34 |
| A | SER35 |
| A | PRO279 |
| A | HOH529 |
| B | CYS31 |
| B | ALA34 |
| B | SER35 |
| B | PRO279 |
| B | HOH632 |
| site_id | AC3 |
| Number of Residues | 8 |
| Details | BINDING SITE FOR RESIDUE GOL A 403 |
| Chain | Residue |
| A | ILE171 |
| A | ARG239 |
| A | HOH871 |
| B | LYS214 |
| B | GLN215 |
| B | PHE217 |
| B | EDO422 |
| B | HOH663 |
| 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 | W87401 |
| A | HOH519 |
| A | HOH527 |
| A | HOH678 |
| site_id | AC5 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE GOL A 405 |
| Chain | Residue |
| A | PHE61 |
| A | ASP203 |
| A | HOH568 |
| A | HOH628 |
| A | HOH740 |
| A | HOH811 |
| site_id | AC6 |
| Number of Residues | 10 |
| Details | BINDING SITE FOR RESIDUE GOL A 406 |
| Chain | Residue |
| A | GLN215 |
| A | HOH684 |
| A | HOH693 |
| A | HOH782 |
| A | HOH783 |
| A | HOH859 |
| B | ARG238 |
| B | ARG239 |
| B | GOL402 |
| B | HOH660 |
| site_id | AC7 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE GOL A 407 |
| Chain | Residue |
| A | GLU277 |
| A | ARG284 |
| A | HOH635 |
| A | HOH816 |
| B | GLU27 |
| B | HOH582 |
| site_id | AC8 |
| Number of Residues | 7 |
| Details | BINDING SITE FOR RESIDUE GOL A 408 |
| Chain | Residue |
| A | GLN275 |
| A | CAC415 |
| A | HOH537 |
| A | HOH603 |
| A | HOH671 |
| A | HOH743 |
| A | HOH860 |
| site_id | AC9 |
| Number of Residues | 11 |
| Details | BINDING SITE FOR RESIDUE GOL A 409 |
| Chain | Residue |
| A | VAL10 |
| A | ALA12 |
| A | TYR89 |
| A | SER90 |
| A | LYS91 |
| A | PRO93 |
| A | EDO423 |
| A | HOH544 |
| A | HOH563 |
| A | HOH623 |
| A | HOH650 |
| site_id | BC1 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE GOL A 410 |
| Chain | Residue |
| A | PRO241 |
| A | LYS243 |
| A | GOL413 |
| A | HOH726 |
| A | HOH809 |
| B | ASP8 |
| site_id | BC2 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE GOL A 411 |
| Chain | Residue |
| A | GLN151 |
| A | GLU183 |
| A | PHE184 |
| A | HOH672 |
| A | HOH843 |
| B | HOH700 |
| site_id | BC3 |
| Number of Residues | 7 |
| Details | BINDING SITE FOR RESIDUE GOL A 412 |
| Chain | Residue |
| B | HOH692 |
| A | PRO241 |
| A | ASP242 |
| A | HOH521 |
| A | HOH629 |
| A | HOH845 |
| B | GLU105 |
| site_id | BC4 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE GOL A 413 |
| Chain | Residue |
| A | TYR237 |
| A | PRO241 |
| A | GOL410 |
| A | HOH562 |
| A | HOH724 |
| site_id | BC5 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE GOL A 414 |
| Chain | Residue |
| A | GLY52 |
| A | ASN53 |
| A | ARG57 |
| A | HOH596 |
| A | HOH747 |
| A | HOH867 |
| site_id | BC6 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE CAC A 415 |
| Chain | Residue |
| A | ASP28 |
| A | GOL408 |
| A | HOH545 |
| A | HOH589 |
| A | HOH793 |
| A | HOH795 |
| site_id | BC7 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE CAC A 416 |
| Chain | Residue |
| A | LYS296 |
| A | EDO427 |
| B | HOH835 |
| B | HOH903 |
| site_id | BC8 |
| Number of Residues | 24 |
| Details | BINDING SITE FOR RESIDUE FMN A 417 |
| Chain | Residue |
| 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 |
| A | GLY250 |
| A | GLY271 |
| A | THR272 |
| A | W87401 |
| A | HOH508 |
| A | HOH515 |
| A | HOH525 |
| A | HOH808 |
| site_id | BC9 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE EDO A 418 |
| Chain | Residue |
| A | ARG238 |
| A | GLY306 |
| A | VAL308 |
| A | HOH577 |
| site_id | CC1 |
| Number of Residues | 2 |
| Details | BINDING SITE FOR RESIDUE EDO A 419 |
| Chain | Residue |
| A | GLU119 |
| A | HOH570 |
| site_id | CC2 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE EDO A 420 |
| Chain | Residue |
| A | PRO185 |
| A | EDO428 |
| A | HOH505 |
| A | HOH672 |
| site_id | CC3 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE EDO A 421 |
| Chain | Residue |
| A | ARG50 |
| A | ASP51 |
| A | HOH535 |
| A | HOH611 |
| site_id | CC4 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE EDO A 422 |
| Chain | Residue |
| A | PHE61 |
| A | PRO62 |
| A | GLU276 |
| A | HOH636 |
| site_id | CC5 |
| Number of Residues | 8 |
| Details | BINDING SITE FOR RESIDUE EDO A 423 |
| Chain | Residue |
| A | ALA12 |
| A | SER36 |
| A | SER37 |
| A | LYS91 |
| A | LYS92 |
| A | GOL409 |
| A | HOH544 |
| A | HOH799 |
| site_id | CC6 |
| Number of Residues | 3 |
| Details | BINDING SITE FOR RESIDUE EDO A 424 |
| Chain | Residue |
| A | GLU255 |
| A | ARG295 |
| B | GLU205 |
| site_id | CC7 |
| Number of Residues | 7 |
| Details | BINDING SITE FOR RESIDUE EDO A 425 |
| Chain | Residue |
| A | LEU63 |
| A | LYS223 |
| A | HOH633 |
| A | HOH669 |
| B | GOL413 |
| B | HOH873 |
| B | HOH913 |
| site_id | CC8 |
| Number of Residues | 7 |
| Details | BINDING SITE FOR RESIDUE EDO A 426 |
| Chain | Residue |
| A | GLU302 |
| A | GLU303 |
| A | ARG307 |
| A | EDO427 |
| B | SER90 |
| B | GOL408 |
| B | HOH932 |
| site_id | CC9 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE EDO A 427 |
| Chain | Residue |
| A | TYR298 |
| A | GLU303 |
| A | ARG307 |
| A | CAC416 |
| A | EDO426 |
| A | HOH831 |
| site_id | DC1 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE EDO A 428 |
| Chain | Residue |
| A | SER154 |
| A | LEU155 |
| A | EDO420 |
| A | HOH610 |
| A | HOH767 |
| site_id | DC2 |
| Number of Residues | 2 |
| Details | BINDING SITE FOR RESIDUE EDO A 429 |
| Chain | Residue |
| A | SER47 |
| A | HOH862 |
| site_id | DC3 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE EDO A 430 |
| Chain | Residue |
| A | SER84 |
| A | ASP85 |
| A | HIS87 |
| A | LYS120 |
| A | HOH580 |
| site_id | DC4 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE EDO A 431 |
| Chain | Residue |
| A | ASN5 |
| A | LEU6 |
| A | LEU7 |
| A | ASP8 |
| B | ASN5 |
| site_id | DC5 |
| Number of Residues | 9 |
| Details | BINDING SITE FOR RESIDUE PEG A 432 |
| Chain | Residue |
| A | TYR141 |
| A | TYR168 |
| A | PHE169 |
| A | HIS173 |
| A | HOH786 |
| A | HOH874 |
| B | TYR168 |
| B | PHE169 |
| B | HIS173 |
| site_id | DC6 |
| Number of Residues | 7 |
| Details | BINDING SITE FOR RESIDUE PEG A 433 |
| Chain | Residue |
| A | CYS1 |
| A | LEU2 |
| A | LYS3 |
| A | ALA12 |
| A | GLU286 |
| A | HOH653 |
| B | SER-1 |
| site_id | DC7 |
| Number of Residues | 9 |
| Details | BINDING SITE FOR RESIDUE NCO A 434 |
| Chain | Residue |
| A | GLN275 |
| A | GLU276 |
| A | HOH551 |
| A | HOH626 |
| A | HOH655 |
| A | HOH670 |
| A | HOH712 |
| B | GLN275 |
| B | GLU276 |
| site_id | DC8 |
| Number of Residues | 7 |
| Details | BINDING SITE FOR RESIDUE NCO A 435 |
| Chain | Residue |
| A | ASP203 |
| A | GLU205 |
| A | HOH741 |
| A | HOH742 |
| B | ASP203 |
| B | GLU205 |
| B | GOL411 |
| site_id | DC9 |
| Number of Residues | 17 |
| Details | BINDING SITE FOR RESIDUE W87 B 401 |
| Chain | Residue |
| B | LYS43 |
| B | ARG50 |
| B | ASN53 |
| B | ASN67 |
| B | MET69 |
| B | GLY70 |
| B | LEU71 |
| B | ASN127 |
| B | PRO131 |
| B | ASN194 |
| B | SER195 |
| B | LYS214 |
| B | GOL403 |
| B | FMN416 |
| B | EDO423 |
| B | HOH676 |
| B | HOH681 |
| site_id | EC1 |
| Number of Residues | 8 |
| Details | BINDING SITE FOR RESIDUE GOL B 402 |
| Chain | Residue |
| A | LYS214 |
| A | PHE217 |
| A | GOL406 |
| A | HOH546 |
| B | ILE171 |
| B | ARG239 |
| B | HOH739 |
| B | HOH942 |
| site_id | EC2 |
| Number of Residues | 9 |
| Details | BINDING SITE FOR RESIDUE GOL B 403 |
| Chain | Residue |
| B | SER129 |
| B | GLN138 |
| B | SER195 |
| B | GLY197 |
| B | W87401 |
| B | HOH515 |
| B | HOH680 |
| B | HOH843 |
| B | HOH919 |
| site_id | EC3 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE GOL B 404 |
| Chain | Residue |
| B | PHE61 |
| B | ASP203 |
| B | HOH599 |
| B | HOH648 |
| B | HOH649 |
| B | HOH746 |
| site_id | EC4 |
| Number of Residues | 10 |
| Details | BINDING SITE FOR RESIDUE GOL B 405 |
| Chain | Residue |
| A | HOH716 |
| B | TYR58 |
| B | GLN275 |
| B | CAC414 |
| B | HOH559 |
| B | HOH570 |
| B | HOH623 |
| B | HOH839 |
| B | HOH883 |
| B | HOH930 |
| site_id | EC5 |
| Number of Residues | 10 |
| Details | BINDING SITE FOR RESIDUE GOL B 406 |
| Chain | Residue |
| A | ASN5 |
| A | VAL10 |
| B | LEU4 |
| B | ASN5 |
| B | GLU302 |
| B | ARG305 |
| B | GOL407 |
| B | HOH621 |
| B | HOH781 |
| B | HOH783 |
| site_id | EC6 |
| Number of Residues | 10 |
| Details | BINDING SITE FOR RESIDUE GOL B 407 |
| Chain | Residue |
| A | ASP8 |
| B | PRO241 |
| B | ASP242 |
| B | LYS243 |
| B | GOL406 |
| B | GOL409 |
| B | CAC415 |
| B | HOH556 |
| B | HOH783 |
| B | HOH855 |
| site_id | EC7 |
| Number of Residues | 11 |
| Details | BINDING SITE FOR RESIDUE GOL B 408 |
| Chain | Residue |
| A | THR300 |
| A | GLU302 |
| A | GLU303 |
| A | EDO426 |
| B | VAL10 |
| B | TYR89 |
| B | SER90 |
| B | PRO93 |
| B | HOH592 |
| B | HOH659 |
| B | HOH669 |
| site_id | EC8 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE GOL B 409 |
| Chain | Residue |
| B | TYR237 |
| B | ARG238 |
| B | PRO241 |
| B | GOL407 |
| B | CAC415 |
| site_id | EC9 |
| Number of Residues | 9 |
| Details | BINDING SITE FOR RESIDUE GOL B 410 |
| Chain | Residue |
| A | GLU183 |
| A | HOH820 |
| A | HOH844 |
| B | ALA48 |
| B | HOH695 |
| B | HOH697 |
| B | HOH698 |
| B | HOH700 |
| B | HOH931 |
| site_id | FC1 |
| Number of Residues | 9 |
| Details | BINDING SITE FOR RESIDUE GOL B 411 |
| Chain | Residue |
| A | ILE311 |
| A | NCO435 |
| B | ASP203 |
| B | SER206 |
| B | SER208 |
| B | VAL209 |
| B | VAL210 |
| B | HOH614 |
| B | HOH648 |
| site_id | FC2 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE GOL B 412 |
| Chain | Residue |
| A | ARG112 |
| B | ASP175 |
| B | HOH730 |
| B | HOH735 |
| B | HOH849 |
| site_id | FC3 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE GOL B 413 |
| Chain | Residue |
| A | EDO425 |
| B | PRO62 |
| B | LEU63 |
| B | EDO420 |
| B | HOH913 |
| B | HOH938 |
| site_id | FC4 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE CAC B 414 |
| Chain | Residue |
| A | HOH796 |
| B | ASP28 |
| B | GOL405 |
| B | HOH542 |
| B | HOH594 |
| B | HOH758 |
| site_id | FC5 |
| Number of Residues | 3 |
| Details | BINDING SITE FOR RESIDUE CAC B 415 |
| Chain | Residue |
| B | PRO241 |
| B | GOL407 |
| B | GOL409 |
| site_id | FC6 |
| Number of Residues | 23 |
| Details | BINDING SITE FOR RESIDUE FMN B 416 |
| 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 | W87401 |
| B | HOH507 |
| B | HOH517 |
| B | HOH522 |
| B | HOH679 |
| site_id | FC7 |
| Number of Residues | 8 |
| Details | BINDING SITE FOR RESIDUE EDO B 417 |
| Chain | Residue |
| A | GLU183 |
| B | SER47 |
| B | GLY75 |
| B | PHE76 |
| B | ASP77 |
| B | HOH539 |
| B | HOH587 |
| B | HOH698 |
| site_id | FC8 |
| Number of Residues | 7 |
| Details | BINDING SITE FOR RESIDUE EDO B 418 |
| Chain | Residue |
| A | HOH711 |
| B | PHE61 |
| B | PRO62 |
| B | GLU276 |
| B | HOH630 |
| B | HOH760 |
| B | HOH879 |
| site_id | FC9 |
| Number of Residues | 8 |
| Details | BINDING SITE FOR RESIDUE EDO B 419 |
| Chain | Residue |
| B | TYR252 |
| B | ALA273 |
| B | GLU276 |
| B | GLU277 |
| B | ARG284 |
| B | HOH629 |
| B | HOH630 |
| B | HOH761 |
| site_id | GC1 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE EDO B 420 |
| Chain | Residue |
| A | LEU63 |
| A | HOH872 |
| B | LYS223 |
| B | GOL413 |
| B | HOH874 |
| B | HOH913 |
| site_id | GC2 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE EDO B 421 |
| Chain | Residue |
| B | SER84 |
| B | ASP85 |
| B | HIS87 |
| B | LYS120 |
| B | HOH564 |
| B | HOH585 |
| site_id | GC3 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE EDO B 422 |
| Chain | Residue |
| A | ILE171 |
| A | GOL403 |
| B | ARG111 |
| B | LYS214 |
| site_id | GC4 |
| Number of Residues | 7 |
| Details | BINDING SITE FOR RESIDUE EDO B 423 |
| Chain | Residue |
| B | PRO54 |
| B | LYS212 |
| B | PRO213 |
| B | W87401 |
| B | HOH527 |
| B | HOH656 |
| B | HOH749 |
| site_id | GC5 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE EDO B 424 |
| Chain | Residue |
| B | HIS9 |
| B | GLU119 |
| B | LYS120 |
| B | HOH870 |
| B | HOH872 |
| site_id | GC6 |
| Number of Residues | 9 |
| Details | BINDING SITE FOR RESIDUE EDO B 425 |
| Chain | Residue |
| A | ARG299 |
| B | ALA12 |
| B | SER36 |
| B | SER37 |
| B | GLY38 |
| B | LYS91 |
| B | LYS92 |
| B | HOH514 |
| B | HOH635 |
| site_id | GC7 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE EDO B 426 |
| Chain | Residue |
| B | LEU7 |
| B | ASP8 |
| B | PRO160 |
| B | HOH593 |
| B | HOH927 |
| site_id | GC8 |
| Number of Residues | 10 |
| Details | BINDING SITE FOR RESIDUE PEG B 427 |
| Chain | Residue |
| A | ASP175 |
| A | ARG239 |
| A | HOH588 |
| A | HOH724 |
| A | HOH761 |
| A | HOH845 |
| B | GLU104 |
| B | ALA108 |
| B | ARG111 |
| B | HOH809 |
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 |
