5E93
Crystal Structure of Trypanosoma cruzi Dihydroorotate Dehydrogenase in Complex with Neq0071
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 | 17 |
| Details | binding site for residue 5LL A 401 |
| Chain | Residue |
| A | SER44 |
| A | CYS130 |
| A | PRO131 |
| A | ASN132 |
| A | ASN194 |
| A | SER195 |
| A | FMN408 |
| A | HOH528 |
| A | HOH713 |
| A | CYS45 |
| A | ASN67 |
| A | MET69 |
| A | GLY70 |
| A | LEU71 |
| A | ASN73 |
| A | SER99 |
| A | ASN127 |
| site_id | AC2 |
| Number of Residues | 7 |
| Details | binding site for residue GOL A 402 |
| Chain | Residue |
| A | ILE171 |
| A | ARG239 |
| A | HOH524 |
| A | HOH653 |
| B | LYS214 |
| B | PHE217 |
| B | HOH630 |
| site_id | AC3 |
| Number of Residues | 6 |
| Details | binding site for residue GOL A 403 |
| Chain | Residue |
| A | TYR58 |
| A | MET69 |
| A | CAC421 |
| A | HOH512 |
| A | HOH517 |
| A | HOH707 |
| site_id | AC4 |
| Number of Residues | 5 |
| Details | binding site for residue GOL A 404 |
| Chain | Residue |
| A | THR176 |
| A | HOH623 |
| B | LEU80 |
| B | ARG112 |
| B | HOH654 |
| site_id | AC5 |
| Number of Residues | 11 |
| Details | binding site for residue GOL A 405 |
| Chain | Residue |
| A | PRO115 |
| A | GLY135 |
| A | PRO137 |
| A | EDO414 |
| A | HOH535 |
| A | HOH687 |
| A | HOH691 |
| B | ILE171 |
| B | ALA172 |
| B | HOH555 |
| B | HOH575 |
| site_id | AC6 |
| Number of Residues | 5 |
| Details | binding site for residue GOL A 406 |
| Chain | Residue |
| A | PHE61 |
| A | TYR224 |
| A | EDO416 |
| A | HOH503 |
| A | HOH695 |
| site_id | AC7 |
| Number of Residues | 9 |
| Details | binding site for residue GOL A 407 |
| Chain | Residue |
| A | VAL10 |
| A | TYR89 |
| A | SER90 |
| A | LYS91 |
| A | PRO93 |
| A | EDO419 |
| A | HOH537 |
| A | HOH542 |
| A | HOH567 |
| site_id | AC8 |
| Number of Residues | 23 |
| Details | binding site for residue FMN A 408 |
| Chain | Residue |
| A | ALA18 |
| A | ALA19 |
| A | GLY20 |
| A | LYS43 |
| A | SER44 |
| 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 | 5LL401 |
| A | HOH526 |
| A | HOH527 |
| A | HOH553 |
| A | HOH611 |
| site_id | AC9 |
| Number of Residues | 6 |
| Details | binding site for residue NCO A 409 |
| Chain | Residue |
| A | LYS296 |
| A | HOH648 |
| A | HOH732 |
| B | LYS296 |
| B | EDO415 |
| B | HOH554 |
| site_id | AD1 |
| Number of Residues | 5 |
| Details | binding site for residue EDO A 410 |
| Chain | Residue |
| A | LYS223 |
| A | HOH693 |
| A | HOH772 |
| A | HOH795 |
| B | HOH506 |
| site_id | AD2 |
| Number of Residues | 8 |
| Details | binding site for residue EDO A 411 |
| Chain | Residue |
| A | HOH674 |
| B | GLU27 |
| B | HOH550 |
| A | GLU277 |
| A | ARG284 |
| A | HOH530 |
| A | HOH634 |
| A | HOH640 |
| site_id | AD3 |
| Number of Residues | 8 |
| Details | binding site for residue EDO A 412 |
| Chain | Residue |
| A | TYR252 |
| A | ALA273 |
| A | GLU276 |
| A | GLU277 |
| A | ARG284 |
| A | HOH515 |
| A | HOH555 |
| A | HOH627 |
| site_id | AD4 |
| Number of Residues | 5 |
| Details | binding site for residue EDO A 413 |
| Chain | Residue |
| A | GLU255 |
| A | ARG295 |
| A | HOH608 |
| B | ALA204 |
| B | GLU205 |
| site_id | AD5 |
| Number of Residues | 8 |
| Details | binding site for residue EDO A 414 |
| Chain | Residue |
| A | ARG111 |
| A | ALA114 |
| A | PRO115 |
| A | ALA156 |
| A | TYR157 |
| A | GOL405 |
| A | HOH507 |
| A | HOH620 |
| site_id | AD6 |
| Number of Residues | 3 |
| Details | binding site for residue EDO A 415 |
| Chain | Residue |
| A | SER208 |
| B | THR310 |
| B | HOH734 |
| site_id | AD7 |
| Number of Residues | 8 |
| Details | binding site for residue EDO A 416 |
| Chain | Residue |
| A | VAL201 |
| A | ILE202 |
| A | GOL406 |
| A | HOH573 |
| B | LEU226 |
| B | LEU230 |
| B | LEU259 |
| B | HOH548 |
| site_id | AD8 |
| Number of Residues | 7 |
| Details | binding site for residue EDO A 417 |
| Chain | Residue |
| A | THR25 |
| A | HOH533 |
| A | HOH547 |
| A | HOH582 |
| A | HOH606 |
| A | HOH610 |
| A | HOH680 |
| site_id | AD9 |
| Number of Residues | 4 |
| Details | binding site for residue EDO A 418 |
| Chain | Residue |
| A | ARG238 |
| A | GLY306 |
| A | VAL308 |
| A | HOH538 |
| site_id | AE1 |
| Number of Residues | 7 |
| Details | binding site for residue EDO A 419 |
| Chain | Residue |
| A | ALA12 |
| A | SER36 |
| A | SER37 |
| A | LYS91 |
| A | GOL407 |
| A | HOH504 |
| A | HOH542 |
| site_id | AE2 |
| Number of Residues | 8 |
| Details | binding site for residue EDO A 420 |
| Chain | Residue |
| A | GLU26 |
| A | GLU27 |
| A | ARG30 |
| A | HOH763 |
| B | THR283 |
| B | ARG284 |
| B | ASP287 |
| B | HOH511 |
| site_id | AE3 |
| Number of Residues | 6 |
| Details | binding site for residue CAC A 421 |
| Chain | Residue |
| A | ASP28 |
| A | GOL403 |
| A | HOH508 |
| A | HOH531 |
| A | HOH595 |
| A | HOH785 |
| site_id | AE4 |
| Number of Residues | 6 |
| Details | binding site for residue CAC A 422 |
| Chain | Residue |
| A | HOH574 |
| A | HOH587 |
| B | ASP28 |
| B | GOL403 |
| B | HOH519 |
| B | HOH589 |
| site_id | AE5 |
| Number of Residues | 9 |
| Details | binding site for residue GOL B 402 |
| Chain | Residue |
| A | LYS214 |
| A | GLN215 |
| A | PHE217 |
| A | HOH521 |
| A | HOH691 |
| B | ILE171 |
| B | ARG239 |
| B | HOH533 |
| B | HOH649 |
| site_id | AE6 |
| Number of Residues | 5 |
| Details | binding site for residue GOL B 403 |
| Chain | Residue |
| A | CAC422 |
| B | TYR58 |
| B | MET69 |
| B | HOH514 |
| B | HOH515 |
| site_id | AE7 |
| Number of Residues | 7 |
| Details | binding site for residue GOL B 404 |
| Chain | Residue |
| A | LEU80 |
| A | ARG112 |
| A | HOH635 |
| A | HOH637 |
| B | ASP175 |
| B | THR176 |
| B | HOH736 |
| site_id | AE8 |
| Number of Residues | 8 |
| Details | binding site for residue GOL B 405 |
| Chain | Residue |
| A | HIS173 |
| B | TYR141 |
| B | TYR168 |
| B | PHE169 |
| B | HIS173 |
| B | HOH508 |
| B | HOH517 |
| B | HOH521 |
| site_id | AE9 |
| Number of Residues | 8 |
| Details | binding site for residue GOL B 406 |
| Chain | Residue |
| A | ASN5 |
| B | LEU4 |
| B | ASN5 |
| B | ARG305 |
| B | HOH577 |
| B | HOH581 |
| B | HOH648 |
| B | HOH679 |
| site_id | AF1 |
| Number of Residues | 8 |
| Details | binding site for residue GOL B 407 |
| Chain | Residue |
| A | CYS31 |
| A | ALA34 |
| A | SER35 |
| B | CYS31 |
| B | ALA34 |
| B | SER35 |
| B | HOH633 |
| B | HOH662 |
| site_id | AF2 |
| Number of Residues | 23 |
| Details | binding site for residue FMN B 408 |
| 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 | 5LL401 |
| B | HOH528 |
| B | HOH532 |
| B | HOH568 |
| B | HOH585 |
| site_id | AF3 |
| Number of Residues | 8 |
| Details | binding site for residue NCO B 409 |
| Chain | Residue |
| A | GLN275 |
| A | GLU276 |
| A | GLY278 |
| B | GLN275 |
| B | GLU276 |
| B | GLY278 |
| B | PEG423 |
| B | HOH729 |
| site_id | AF4 |
| Number of Residues | 5 |
| Details | binding site for residue NCO B 410 |
| Chain | Residue |
| A | ASP203 |
| A | GLU205 |
| B | ASP203 |
| B | GLU205 |
| B | HOH503 |
| site_id | AF5 |
| Number of Residues | 4 |
| Details | binding site for residue EDO B 411 |
| Chain | Residue |
| A | GLU205 |
| B | GLU255 |
| B | ARG295 |
| B | LYS296 |
| site_id | AF6 |
| Number of Residues | 5 |
| Details | binding site for residue EDO B 412 |
| Chain | Residue |
| A | LEU63 |
| B | LYS223 |
| B | HOH506 |
| B | HOH625 |
| B | HOH741 |
| site_id | AF7 |
| Number of Residues | 7 |
| Details | binding site for residue EDO B 413 |
| Chain | Residue |
| B | ARG238 |
| B | GLY306 |
| B | VAL308 |
| B | THR310 |
| B | HOH547 |
| B | HOH608 |
| B | HOH615 |
| site_id | AF8 |
| Number of Residues | 7 |
| Details | binding site for residue EDO B 414 |
| Chain | Residue |
| B | LEU74 |
| B | GLY75 |
| B | ASP77 |
| B | PHE78 |
| B | EDO421 |
| B | HOH523 |
| B | HOH558 |
| site_id | AF9 |
| Number of Residues | 7 |
| Details | binding site for residue EDO B 415 |
| Chain | Residue |
| A | GLU205 |
| A | LYS309 |
| A | NCO409 |
| B | GLU205 |
| B | SER206 |
| B | GLU207 |
| B | HOH554 |
| site_id | AG1 |
| Number of Residues | 9 |
| Details | binding site for residue EDO B 416 |
| Chain | Residue |
| B | TYR252 |
| B | ALA273 |
| B | GLU276 |
| B | GLU277 |
| B | ARG284 |
| B | EDO417 |
| B | HOH507 |
| B | HOH520 |
| B | HOH524 |
| site_id | AG2 |
| Number of Residues | 5 |
| Details | binding site for residue EDO B 417 |
| Chain | Residue |
| B | LYS223 |
| B | TYR252 |
| B | EDO416 |
| B | HOH518 |
| B | HOH524 |
| site_id | AG3 |
| Number of Residues | 4 |
| Details | binding site for residue EDO B 418 |
| Chain | Residue |
| B | PRO185 |
| B | LEU186 |
| B | HOH502 |
| B | HOH728 |
| site_id | AG4 |
| Number of Residues | 7 |
| Details | binding site for residue EDO B 419 |
| Chain | Residue |
| A | ARG299 |
| A | THR300 |
| B | VAL10 |
| B | LYS91 |
| B | HOH501 |
| B | HOH526 |
| B | HOH592 |
| site_id | AG5 |
| Number of Residues | 6 |
| Details | binding site for residue EDO B 420 |
| Chain | Residue |
| B | ARG30 |
| B | THR33 |
| B | TYR82 |
| B | HIS87 |
| B | ASP88 |
| B | HOH688 |
| site_id | AG6 |
| Number of Residues | 5 |
| Details | binding site for residue EDO B 421 |
| Chain | Residue |
| A | GLU183 |
| B | PRO49 |
| B | ASP77 |
| B | EDO414 |
| B | HOH513 |
| site_id | AG7 |
| Number of Residues | 5 |
| Details | binding site for residue EDO B 422 |
| Chain | Residue |
| B | PHE61 |
| B | HOH510 |
| B | HOH626 |
| B | HOH686 |
| B | HOH726 |
| site_id | AG8 |
| Number of Residues | 14 |
| Details | binding site for residue PEG B 423 |
| Chain | Residue |
| A | LEU22 |
| A | CYS31 |
| A | GLY278 |
| A | PRO279 |
| A | HOH628 |
| A | HOH658 |
| B | LEU22 |
| B | GLU277 |
| B | GLY278 |
| B | PRO279 |
| B | GLY280 |
| B | NCO409 |
| B | HOH658 |
| B | HOH680 |
| site_id | AG9 |
| Number of Residues | 19 |
| Details | binding site for Di-peptide 5LL B 401 and CYS B 130 |
| Chain | Residue |
| B | SER44 |
| B | ASN67 |
| B | MET69 |
| B | GLY70 |
| B | LEU71 |
| B | ASN73 |
| B | SER99 |
| B | ASN127 |
| B | SER129 |
| B | PRO131 |
| B | ASN132 |
| B | GLN138 |
| B | ASN194 |
| B | SER195 |
| B | FMN408 |
| B | HOH599 |
| B | HOH613 |
| B | HOH675 |
| B | HOH720 |
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 | ALA19 | |
| B | GLY222 | |
| B | GLY249 | |
| B | GLY271 | |
| A | LYS164 | |
| A | VAL193 | |
| A | GLY222 | |
| A | GLY249 | |
| A | GLY271 | |
| B | ALA19 | |
| B | LYS164 | |
| B | VAL193 |
| site_id | SWS_FT_FI3 |
| Number of Residues | 10 |
| Details | BINDING: |
| Chain | Residue | Details |
| A | LYS43 | |
| B | ASN194 | |
| A | ASN67 | |
| A | ASN127 | |
| A | ASN132 | |
| A | ASN194 | |
| B | LYS43 | |
| B | ASN67 | |
| B | ASN127 | |
| B | ASN132 |
