4KVW
Crystal structure of Aspergillus terreus aristolochene synthase complexed with (3R,6R,9aR)-6,9a-dimethyl-3-(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 | 18 |
| Details | BINDING SITE FOR RESIDUE POP A 401 |
| Chain | Residue |
| A | ASP84 |
| A | MG403 |
| A | MG404 |
| A | JF4405 |
| A | HOH775 |
| A | HOH776 |
| A | HOH778 |
| A | HOH784 |
| A | HOH785 |
| A | HOH786 |
| A | ARG169 |
| 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 | HOH777 |
| A | HOH779 |
| A | HOH780 |
| A | HOH784 |
| site_id | AC3 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE MG A 403 |
| Chain | Residue |
| A | ASP84 |
| A | POP401 |
| A | MG402 |
| A | HOH784 |
| A | HOH785 |
| A | HOH786 |
| 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 | HOH775 |
| site_id | AC5 |
| Number of Residues | 9 |
| Details | BINDING SITE FOR RESIDUE JF4 A 405 |
| Chain | Residue |
| A | TYR61 |
| A | LEU77 |
| A | LEU80 |
| A | PHE81 |
| A | PHE147 |
| A | VAL173 |
| A | LEU177 |
| A | POP401 |
| A | HOH778 |
| site_id | AC6 |
| Number of Residues | 19 |
| Details | BINDING SITE FOR RESIDUE POP B 401 |
| Chain | Residue |
| B | ASP84 |
| B | ARG169 |
| B | ASN213 |
| B | SER217 |
| B | LYS220 |
| B | GLU221 |
| B | ARG308 |
| B | TYR309 |
| B | MG402 |
| B | MG403 |
| B | MG404 |
| B | JF4406 |
| B | HOH810 |
| B | HOH812 |
| B | HOH816 |
| B | HOH817 |
| B | HOH818 |
| B | HOH821 |
| B | HOH822 |
| site_id | AC7 |
| Number of Residues | 7 |
| Details | BINDING SITE FOR RESIDUE MG B 402 |
| Chain | Residue |
| B | ASP84 |
| B | POP401 |
| B | MG403 |
| B | HOH807 |
| B | HOH812 |
| B | HOH815 |
| B | HOH816 |
| site_id | AC8 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE MG B 403 |
| Chain | Residue |
| B | ASP84 |
| B | POP401 |
| B | MG402 |
| B | HOH812 |
| B | HOH821 |
| B | HOH822 |
| site_id | AC9 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE MG B 404 |
| Chain | Residue |
| B | ASN213 |
| B | SER217 |
| B | GLU221 |
| B | POP401 |
| B | HOH810 |
| site_id | BC1 |
| Number of Residues | 8 |
| Details | BINDING SITE FOR RESIDUE GOL B 405 |
| Chain | Residue |
| B | ARG107 |
| B | GLU142 |
| B | ARG149 |
| B | HOH586 |
| C | ARG197 |
| C | HOH533 |
| C | HOH678 |
| C | HOH679 |
| site_id | BC2 |
| Number of Residues | 10 |
| Details | BINDING SITE FOR RESIDUE JF4 B 406 |
| Chain | Residue |
| B | HOH818 |
| B | TYR61 |
| B | LEU77 |
| B | LEU80 |
| B | PHE81 |
| B | ASP84 |
| B | PHE147 |
| B | VAL173 |
| B | GLY174 |
| B | POP401 |
| site_id | BC3 |
| Number of Residues | 18 |
| 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 | JF4406 |
| C | HOH693 |
| C | HOH694 |
| C | HOH695 |
| C | HOH696 |
| C | HOH699 |
| C | HOH705 |
| site_id | BC4 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE MG C 402 |
| Chain | Residue |
| C | ASP84 |
| C | POP401 |
| C | MG403 |
| C | HOH694 |
| C | HOH695 |
| C | HOH696 |
| site_id | BC5 |
| Number of Residues | 7 |
| Details | BINDING SITE FOR RESIDUE MG C 403 |
| Chain | Residue |
| C | ASP84 |
| C | POP401 |
| C | MG402 |
| C | HOH692 |
| C | HOH696 |
| C | HOH701 |
| C | HOH704 |
| site_id | BC6 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE MG C 404 |
| Chain | Residue |
| C | ASN213 |
| C | SER217 |
| C | GLU221 |
| C | POP401 |
| C | HOH699 |
| site_id | BC7 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE GOL C 405 |
| Chain | Residue |
| B | ARG197 |
| B | GLU278 |
| B | HOH686 |
| B | HOH752 |
| C | ARG149 |
| C | HOH526 |
| site_id | BC8 |
| Number of Residues | 8 |
| Details | BINDING SITE FOR RESIDUE JF4 C 406 |
| Chain | Residue |
| C | TYR61 |
| C | LEU77 |
| C | LEU80 |
| C | PHE81 |
| C | ASP84 |
| C | VAL173 |
| C | POP401 |
| C | HOH705 |
| site_id | BC9 |
| Number of Residues | 18 |
| Details | BINDING SITE FOR RESIDUE POP D 401 |
| Chain | Residue |
| D | ASP84 |
| D | ARG169 |
| D | ASN213 |
| D | SER217 |
| D | LYS220 |
| D | GLU221 |
| D | ARG308 |
| D | TYR309 |
| D | MG402 |
| D | MG403 |
| D | MG404 |
| D | JF4405 |
| D | HOH637 |
| D | HOH639 |
| D | HOH642 |
| D | HOH645 |
| D | HOH649 |
| D | HOH652 |
| site_id | CC1 |
| Number of Residues | 7 |
| Details | BINDING SITE FOR RESIDUE MG D 402 |
| Chain | Residue |
| D | ASP84 |
| D | POP401 |
| D | MG403 |
| D | HOH641 |
| D | HOH646 |
| D | HOH649 |
| D | HOH650 |
| site_id | CC2 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE MG D 403 |
| Chain | Residue |
| D | ASP84 |
| D | POP401 |
| D | MG402 |
| D | HOH637 |
| D | HOH639 |
| D | HOH649 |
| 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 | HOH652 |
| site_id | CC4 |
| Number of Residues | 10 |
| Details | BINDING SITE FOR RESIDUE JF4 D 405 |
| Chain | Residue |
| D | TYR61 |
| D | LEU77 |
| D | LEU80 |
| D | PHE81 |
| D | PHE147 |
| D | VAL173 |
| D | LEU177 |
| D | LEU178 |
| D | POP401 |
| D | HOH645 |
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 |
