4KWD
Crystal structure of Aspergillus terreus aristolochene synthase complexed with (1R,8R,9aS)-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 | 0016829 | molecular_function | lyase activity |
| A | 0044281 | biological_process | small molecule metabolic process |
| A | 0045483 | molecular_function | aristolochene synthase activity |
| A | 0046872 | molecular_function | metal ion binding |
| B | 0008299 | biological_process | isoprenoid biosynthetic process |
| B | 0016829 | molecular_function | lyase activity |
| B | 0044281 | biological_process | small molecule metabolic process |
| B | 0045483 | molecular_function | aristolochene synthase activity |
| B | 0046872 | molecular_function | metal ion binding |
| C | 0008299 | biological_process | isoprenoid biosynthetic process |
| C | 0016829 | molecular_function | lyase activity |
| C | 0044281 | biological_process | small molecule metabolic process |
| C | 0045483 | molecular_function | aristolochene synthase activity |
| C | 0046872 | molecular_function | metal ion binding |
| D | 0008299 | biological_process | isoprenoid biosynthetic process |
| D | 0016829 | molecular_function | lyase activity |
| D | 0044281 | biological_process | small molecule metabolic process |
| 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 | 20 |
| Details | BINDING SITE FOR RESIDUE POP A 401 |
| Chain | Residue |
| A | ASP84 |
| A | MG403 |
| A | MG404 |
| A | JF2405 |
| A | HOH810 |
| A | HOH811 |
| A | HOH812 |
| A | HOH820 |
| A | HOH822 |
| A | HOH823 |
| A | HOH825 |
| A | ARG169 |
| A | HOH835 |
| A | ASN213 |
| A | SER217 |
| A | LYS220 |
| A | GLU221 |
| A | ARG308 |
| A | TYR309 |
| A | MG402 |
| site_id | AC2 |
| Number of Residues | 7 |
| Details | BINDING SITE FOR RESIDUE MG A 402 |
| Chain | Residue |
| A | ASP84 |
| A | POP401 |
| A | MG403 |
| A | HOH812 |
| A | HOH823 |
| A | HOH824 |
| A | HOH825 |
| site_id | AC3 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE MG A 403 |
| Chain | Residue |
| A | ASP84 |
| A | POP401 |
| A | MG402 |
| A | HOH810 |
| A | HOH811 |
| A | HOH812 |
| 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 | HOH820 |
| site_id | AC5 |
| Number of Residues | 9 |
| Details | BINDING SITE FOR RESIDUE JF2 A 405 |
| Chain | Residue |
| A | TYR61 |
| A | PHE81 |
| A | VAL173 |
| A | LEU178 |
| A | LEU209 |
| A | ASN213 |
| A | ASN299 |
| A | POP401 |
| A | HOH835 |
| site_id | AC6 |
| Number of Residues | 7 |
| Details | BINDING SITE FOR RESIDUE MG B 701 |
| Chain | Residue |
| B | ASP84 |
| B | MG702 |
| B | POP704 |
| B | HOH1122 |
| B | HOH1130 |
| B | HOH1134 |
| B | HOH1150 |
| site_id | AC7 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE MG B 702 |
| Chain | Residue |
| B | ASP84 |
| B | MG701 |
| B | POP704 |
| B | HOH1122 |
| B | HOH1151 |
| B | HOH1152 |
| site_id | AC8 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE MG B 703 |
| Chain | Residue |
| B | ASN213 |
| B | SER217 |
| B | GLU221 |
| B | POP704 |
| B | HOH1129 |
| site_id | AC9 |
| Number of Residues | 21 |
| Details | BINDING SITE FOR RESIDUE POP B 704 |
| Chain | Residue |
| B | PHE81 |
| B | ASP84 |
| B | ARG169 |
| B | ASN213 |
| B | SER217 |
| B | LYS220 |
| B | GLU221 |
| B | ARG308 |
| B | TYR309 |
| B | MG701 |
| B | MG702 |
| B | MG703 |
| B | JF2705 |
| B | HOH1122 |
| B | HOH1128 |
| B | HOH1129 |
| B | HOH1130 |
| B | HOH1134 |
| B | HOH1151 |
| B | HOH1152 |
| B | HOH1153 |
| site_id | BC1 |
| Number of Residues | 9 |
| Details | BINDING SITE FOR RESIDUE JF2 B 705 |
| Chain | Residue |
| B | TYR61 |
| B | PHE81 |
| B | PHE147 |
| B | VAL173 |
| B | LEU178 |
| B | LEU209 |
| B | ASN213 |
| B | POP704 |
| B | HOH1153 |
| site_id | BC2 |
| Number of Residues | 8 |
| Details | BINDING SITE FOR RESIDUE GOL B 706 |
| Chain | Residue |
| C | LEU275 |
| C | HOH629 |
| C | HOH631 |
| C | HOH634 |
| B | ARG107 |
| B | GLU142 |
| B | ARG149 |
| C | ARG197 |
| site_id | BC3 |
| Number of Residues | 19 |
| Details | BINDING SITE FOR RESIDUE POP C 401 |
| Chain | Residue |
| C | ASP84 |
| C | ARG169 |
| C | ASN213 |
| C | SER217 |
| C | LYS220 |
| C | GLU221 |
| C | ARG308 |
| C | TYR309 |
| C | MG402 |
| C | MG403 |
| C | MG404 |
| C | JF2405 |
| C | HOH709 |
| C | HOH711 |
| C | HOH713 |
| C | HOH715 |
| C | HOH716 |
| C | HOH718 |
| C | HOH729 |
| site_id | BC4 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE MG C 402 |
| Chain | Residue |
| C | ASP84 |
| C | POP401 |
| C | MG403 |
| C | HOH709 |
| C | HOH711 |
| C | HOH713 |
| site_id | BC5 |
| Number of Residues | 7 |
| Details | BINDING SITE FOR RESIDUE MG C 403 |
| Chain | Residue |
| C | ASP84 |
| C | POP401 |
| C | MG402 |
| C | HOH713 |
| C | HOH714 |
| C | HOH715 |
| C | HOH718 |
| site_id | BC6 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE MG C 404 |
| Chain | Residue |
| C | ARG169 |
| C | ASN213 |
| C | SER217 |
| C | GLU221 |
| C | POP401 |
| C | HOH717 |
| site_id | BC7 |
| Number of Residues | 9 |
| Details | BINDING SITE FOR RESIDUE JF2 C 405 |
| Chain | Residue |
| C | TYR61 |
| C | PHE81 |
| C | VAL173 |
| C | LEU178 |
| C | LEU209 |
| C | ASN213 |
| C | ASN299 |
| C | POP401 |
| C | HOH729 |
| site_id | BC8 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE GOL C 406 |
| Chain | Residue |
| B | ARG197 |
| B | LEU275 |
| B | HOH1027 |
| C | ARG107 |
| C | GLU142 |
| C | ARG149 |
| site_id | BC9 |
| Number of Residues | 20 |
| 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 | JF2405 |
| D | HOH612 |
| D | HOH618 |
| D | HOH619 |
| D | HOH621 |
| D | HOH622 |
| D | HOH623 |
| D | HOH625 |
| site_id | CC1 |
| Number of Residues | 7 |
| Details | BINDING SITE FOR RESIDUE MG D 402 |
| Chain | Residue |
| D | ASP84 |
| D | POP401 |
| D | MG403 |
| D | HOH605 |
| D | HOH619 |
| D | HOH622 |
| D | HOH625 |
| site_id | CC2 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE MG D 403 |
| Chain | Residue |
| D | ASP84 |
| D | POP401 |
| D | MG402 |
| D | HOH612 |
| D | HOH622 |
| D | HOH623 |
| site_id | CC3 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE MG D 404 |
| Chain | Residue |
| D | ASN213 |
| D | SER217 |
| D | GLU221 |
| D | POP401 |
| D | HOH621 |
| site_id | CC4 |
| Number of Residues | 8 |
| Details | BINDING SITE FOR RESIDUE JF2 D 405 |
| Chain | Residue |
| D | TYR61 |
| D | PHE81 |
| D | PHE147 |
| D | VAL173 |
| D | LEU178 |
| D | ASN213 |
| D | ASN299 |
| D | POP401 |
Functional Information from SwissProt/UniProt
| site_id | SWS_FT_FI1 |
| Number of Residues | 16 |
| Details | BINDING: BINDING => ECO:0000269|PubMed:17261032, ECO:0000269|PubMed:18385128 |
| Chain | Residue | Details |
| A | ASP84 | |
| C | ASN213 | |
| C | SER217 | |
| C | GLU221 | |
| D | ASP84 | |
| D | ASN213 | |
| D | SER217 | |
| D | GLU221 | |
| A | ASN213 | |
| A | SER217 | |
| A | GLU221 | |
| B | ASP84 | |
| B | ASN213 | |
| B | SER217 | |
| B | GLU221 | |
| C | ASP84 |
| site_id | SWS_FT_FI2 |
| Number of Residues | 8 |
| Details | BINDING: BINDING => ECO:0000269|PubMed:18385128 |
| Chain | Residue | Details |
| A | ARG169 | |
| A | LYS220 | |
| B | ARG169 | |
| B | LYS220 | |
| C | ARG169 | |
| C | LYS220 | |
| D | ARG169 | |
| D | LYS220 |
| site_id | SWS_FT_FI3 |
| Number of Residues | 4 |
| Details | BINDING: |
| Chain | Residue | Details |
| A | ARG308 | |
| B | ARG308 | |
| C | ARG308 | |
| D | ARG308 |
