5IMI
Crystal structure of S303A Aspergillus terreus aristolochene synthase complexed with (1S,8S,9aR)-1,9a-dimethyl-8-(prop-1-en-2-yl)decahydroquinolizin-5-ium
Functional Information from GO Data
| Chain | GOid | namespace | contents |
| A | 0008299 | biological_process | isoprenoid biosynthetic process |
| A | 0010333 | molecular_function | terpene synthase activity |
| A | 0016829 | molecular_function | lyase activity |
| A | 0016838 | molecular_function | carbon-oxygen lyase activity, acting on phosphates |
| A | 0045483 | molecular_function | aristolochene synthase activity |
| A | 0046872 | molecular_function | metal ion binding |
| B | 0008299 | biological_process | isoprenoid biosynthetic process |
| B | 0010333 | molecular_function | terpene synthase activity |
| B | 0016829 | molecular_function | lyase activity |
| B | 0016838 | molecular_function | carbon-oxygen lyase activity, acting on phosphates |
| B | 0045483 | molecular_function | aristolochene synthase activity |
| B | 0046872 | molecular_function | metal ion binding |
| C | 0008299 | biological_process | isoprenoid biosynthetic process |
| C | 0010333 | molecular_function | terpene synthase activity |
| C | 0016829 | molecular_function | lyase activity |
| C | 0016838 | molecular_function | carbon-oxygen lyase activity, acting on phosphates |
| C | 0045483 | molecular_function | aristolochene synthase activity |
| C | 0046872 | molecular_function | metal ion binding |
| D | 0008299 | biological_process | isoprenoid biosynthetic process |
| D | 0010333 | molecular_function | terpene synthase activity |
| D | 0016829 | molecular_function | lyase activity |
| D | 0016838 | molecular_function | carbon-oxygen lyase activity, acting on phosphates |
| D | 0045483 | molecular_function | aristolochene synthase activity |
| D | 0046872 | molecular_function | metal ion binding |
Functional Information from PDB Data
| site_id | AC1 |
| Number of Residues | 19 |
| Details | binding site for residue POP A 401 |
| Chain | Residue |
| A | PHE81 |
| A | MG402 |
| A | MG403 |
| A | MG404 |
| A | JF1405 |
| A | HOH522 |
| A | HOH524 |
| A | HOH535 |
| A | HOH557 |
| A | HOH588 |
| A | HOH680 |
| A | ASP84 |
| A | ARG169 |
| A | ASN213 |
| A | SER217 |
| A | LYS220 |
| A | GLU221 |
| A | ARG308 |
| A | TYR309 |
| site_id | AC2 |
| Number of Residues | 7 |
| Details | binding site for residue MG A 402 |
| Chain | Residue |
| A | ASP84 |
| A | POP401 |
| A | MG403 |
| A | HOH524 |
| A | HOH580 |
| A | HOH641 |
| A | HOH680 |
| site_id | AC3 |
| Number of Residues | 6 |
| Details | binding site for residue MG A 403 |
| Chain | Residue |
| A | ASP84 |
| A | POP401 |
| A | MG402 |
| A | HOH535 |
| A | HOH588 |
| A | HOH680 |
| site_id | AC4 |
| Number of Residues | 5 |
| Details | binding site for residue MG A 404 |
| Chain | Residue |
| A | ASN213 |
| A | SER217 |
| A | GLU221 |
| A | POP401 |
| A | HOH522 |
| site_id | AC5 |
| Number of Residues | 5 |
| Details | binding site for residue JF1 A 405 |
| Chain | Residue |
| A | TYR61 |
| A | PHE81 |
| A | PHE147 |
| A | VAL173 |
| A | POP401 |
| site_id | AC6 |
| Number of Residues | 8 |
| Details | binding site for residue GOL A 406 |
| Chain | Residue |
| A | ARG107 |
| A | GLU142 |
| A | ARG149 |
| A | HOH518 |
| C | ARG197 |
| C | GLU200 |
| C | LEU275 |
| C | HOH549 |
| site_id | AC7 |
| Number of Residues | 16 |
| Details | binding site for residue POP B 401 |
| Chain | Residue |
| B | PHE81 |
| B | ASP84 |
| B | ARG169 |
| B | ASN213 |
| B | SER217 |
| B | LYS220 |
| B | GLU221 |
| B | ARG308 |
| B | TYR309 |
| B | MG402 |
| B | MG403 |
| B | MG404 |
| B | JF1405 |
| B | HOH587 |
| B | HOH593 |
| B | HOH599 |
| site_id | AC8 |
| Number of Residues | 6 |
| Details | binding site for residue MG B 402 |
| Chain | Residue |
| B | ASP84 |
| B | POP401 |
| B | MG403 |
| B | HOH587 |
| B | HOH593 |
| B | HOH642 |
| site_id | AC9 |
| Number of Residues | 5 |
| Details | binding site for residue MG B 403 |
| Chain | Residue |
| B | ASP84 |
| B | POP401 |
| B | MG402 |
| B | HOH516 |
| B | HOH599 |
| site_id | AD1 |
| Number of Residues | 5 |
| Details | binding site for residue MG B 404 |
| Chain | Residue |
| B | ASN213 |
| B | SER217 |
| B | GLU221 |
| B | POP401 |
| B | HOH537 |
| site_id | AD2 |
| Number of Residues | 7 |
| Details | binding site for residue JF1 B 405 |
| Chain | Residue |
| B | TYR61 |
| B | PHE81 |
| B | PHE147 |
| B | VAL173 |
| B | ASN213 |
| B | ASN299 |
| B | POP401 |
| site_id | AD3 |
| Number of Residues | 16 |
| Details | binding site for residue POP C 401 |
| Chain | Residue |
| C | MG403 |
| C | MG404 |
| C | JF1405 |
| C | HOH517 |
| C | HOH543 |
| C | HOH547 |
| C | PHE81 |
| C | ASP84 |
| C | ARG169 |
| C | ASN213 |
| C | SER217 |
| C | LYS220 |
| C | GLU221 |
| C | ARG308 |
| C | TYR309 |
| C | MG402 |
| site_id | AD4 |
| Number of Residues | 6 |
| Details | binding site for residue MG C 402 |
| Chain | Residue |
| C | ASP84 |
| C | POP401 |
| C | HOH517 |
| C | HOH543 |
| C | HOH547 |
| C | HOH575 |
| site_id | AD5 |
| Number of Residues | 5 |
| Details | binding site for residue MG C 403 |
| Chain | Residue |
| C | ASP84 |
| C | GLU88 |
| C | LYS220 |
| C | POP401 |
| C | HOH543 |
| site_id | AD6 |
| Number of Residues | 4 |
| Details | binding site for residue MG C 404 |
| Chain | Residue |
| C | ASN213 |
| C | SER217 |
| C | GLU221 |
| C | POP401 |
| site_id | AD7 |
| Number of Residues | 7 |
| Details | binding site for residue JF1 C 405 |
| Chain | Residue |
| C | VAL57 |
| C | TYR61 |
| C | PHE81 |
| C | PHE147 |
| C | VAL173 |
| C | ASN299 |
| C | POP401 |
| site_id | AD8 |
| Number of Residues | 15 |
| Details | binding site for residue POP D 401 |
| Chain | Residue |
| D | PHE81 |
| D | ASP84 |
| D | ARG169 |
| D | ASN213 |
| D | SER217 |
| D | LYS220 |
| D | GLU221 |
| D | ARG308 |
| D | TYR309 |
| D | MG402 |
| D | MG403 |
| D | MG404 |
| D | JF1405 |
| D | HOH506 |
| D | HOH512 |
| site_id | AD9 |
| Number of Residues | 6 |
| Details | binding site for residue MG D 402 |
| Chain | Residue |
| D | ASP84 |
| D | POP401 |
| D | MG403 |
| D | HOH512 |
| D | HOH524 |
| D | HOH534 |
| site_id | AE1 |
| Number of Residues | 7 |
| Details | binding site for residue MG D 403 |
| Chain | Residue |
| D | ASP84 |
| D | GLU88 |
| D | LYS220 |
| D | POP401 |
| D | MG402 |
| D | HOH506 |
| D | HOH527 |
| site_id | AE2 |
| Number of Residues | 4 |
| Details | binding site for residue MG D 404 |
| Chain | Residue |
| D | ASN213 |
| D | SER217 |
| D | GLU221 |
| D | POP401 |
| site_id | AE3 |
| Number of Residues | 7 |
| Details | binding site for residue JF1 D 405 |
| Chain | Residue |
| D | VAL57 |
| D | TYR61 |
| D | PHE81 |
| D | PHE147 |
| D | VAL173 |
| D | LEU177 |
| D | POP401 |
Functional Information from SwissProt/UniProt
| site_id | SWS_FT_FI1 |
| Number of Residues | 4 |
| Details | BINDING: BINDING => ECO:0000269|PubMed:17261032, ECO:0000269|PubMed:18385128 |
| Chain | Residue | Details |
| A | ASP84 | |
| B | ASP84 | |
| C | ASP84 | |
| D | ASP84 |
| site_id | SWS_FT_FI2 |
| Number of Residues | 12 |
| Details | BINDING: BINDING => ECO:0000269|PubMed:17261032, ECO:0000269|PubMed:18385128, ECO:0007744|PDB:3BNX |
| Chain | Residue | Details |
| A | ASN213 | |
| D | ASN213 | |
| D | SER217 | |
| D | GLU221 | |
| A | SER217 | |
| A | GLU221 | |
| B | ASN213 | |
| B | SER217 | |
| B | GLU221 | |
| C | ASN213 | |
| C | SER217 | |
| C | GLU221 |
| site_id | SWS_FT_FI3 |
| Number of Residues | 8 |
| Details | BINDING: BINDING => ECO:0000269|PubMed:18385128, ECO:0007744|PDB:3BNX |
| Chain | Residue | Details |
| A | ARG308 | |
| A | TYR309 | |
| B | ARG308 | |
| B | TYR309 | |
| C | ARG308 | |
| C | TYR309 | |
| D | ARG308 | |
| D | TYR309 |
