6QGA
Crystal structure of Ideonella sakaiensis MHETase bound to the non-hydrolyzable ligand MHETA
Functional Information from GO Data
| Chain | GOid | namespace | contents |
| A | 0009279 | cellular_component | cell outer membrane |
| A | 0042178 | biological_process | xenobiotic catabolic process |
| A | 0046872 | molecular_function | metal ion binding |
| A | 0052689 | molecular_function | carboxylic ester hydrolase activity |
| B | 0009279 | cellular_component | cell outer membrane |
| B | 0042178 | biological_process | xenobiotic catabolic process |
| B | 0046872 | molecular_function | metal ion binding |
| B | 0052689 | molecular_function | carboxylic ester hydrolase activity |
| C | 0009279 | cellular_component | cell outer membrane |
| C | 0042178 | biological_process | xenobiotic catabolic process |
| C | 0046872 | molecular_function | metal ion binding |
| C | 0052689 | molecular_function | carboxylic ester hydrolase activity |
| D | 0009279 | cellular_component | cell outer membrane |
| D | 0042178 | biological_process | xenobiotic catabolic process |
| D | 0046872 | molecular_function | metal ion binding |
| D | 0052689 | molecular_function | carboxylic ester hydrolase activity |
| E | 0009279 | cellular_component | cell outer membrane |
| E | 0042178 | biological_process | xenobiotic catabolic process |
| E | 0046872 | molecular_function | metal ion binding |
| E | 0052689 | molecular_function | carboxylic ester hydrolase activity |
| F | 0009279 | cellular_component | cell outer membrane |
| F | 0042178 | biological_process | xenobiotic catabolic process |
| F | 0046872 | molecular_function | metal ion binding |
| F | 0052689 | molecular_function | carboxylic ester hydrolase activity |
Functional Information from PDB Data
| site_id | AC1 |
| Number of Residues | 15 |
| Details | binding site for residue J1K A 701 |
| Chain | Residue |
| A | SER131 |
| A | SER416 |
| A | HIS528 |
| A | CYS529 |
| A | HOH854 |
| A | HOH896 |
| A | HOH1048 |
| A | GLY132 |
| A | SER225 |
| A | GLU226 |
| A | LEU254 |
| A | ALA257 |
| A | TRP397 |
| A | ARG411 |
| A | PHE415 |
| site_id | AC2 |
| Number of Residues | 3 |
| Details | binding site for residue SO4 A 702 |
| Chain | Residue |
| A | GLU120 |
| A | TRP121 |
| D | ASN122 |
| site_id | AC3 |
| Number of Residues | 1 |
| Details | binding site for residue SO4 A 703 |
| Chain | Residue |
| A | ARG519 |
| site_id | AC4 |
| Number of Residues | 7 |
| Details | binding site for residue SO4 A 704 |
| Chain | Residue |
| A | ARG480 |
| A | HOH802 |
| A | HOH812 |
| A | HOH1026 |
| A | HOH1042 |
| A | HOH1060 |
| F | GLN199 |
| site_id | AC5 |
| Number of Residues | 5 |
| Details | binding site for residue MPD A 705 |
| Chain | Residue |
| A | PRO64 |
| A | HOH801 |
| F | LYS205 |
| F | J1K702 |
| F | HOH1059 |
| site_id | AC6 |
| Number of Residues | 6 |
| Details | binding site for residue CA A 706 |
| Chain | Residue |
| A | ASP304 |
| A | ASP307 |
| A | LEU309 |
| A | ASP311 |
| A | ILE313 |
| A | HOH822 |
| site_id | AC7 |
| Number of Residues | 15 |
| Details | binding site for residue J1K B 701 |
| Chain | Residue |
| B | SER131 |
| B | GLY132 |
| B | SER225 |
| B | GLU226 |
| B | LEU254 |
| B | TRP397 |
| B | ARG411 |
| B | PHE415 |
| B | SER416 |
| B | PHE495 |
| B | HIS528 |
| B | HOH803 |
| B | HOH927 |
| B | HOH950 |
| B | HOH1189 |
| site_id | AC8 |
| Number of Residues | 8 |
| Details | binding site for residue SO4 B 702 |
| Chain | Residue |
| B | ASN65 |
| B | GLN199 |
| B | HOH807 |
| B | HOH808 |
| B | HOH819 |
| B | HOH930 |
| B | HOH1111 |
| C | ARG480 |
| site_id | AC9 |
| Number of Residues | 5 |
| Details | binding site for residue SO4 B 703 |
| Chain | Residue |
| B | ARG480 |
| B | HOH994 |
| B | HOH1064 |
| C | ASN65 |
| C | GLN199 |
| site_id | AD1 |
| Number of Residues | 1 |
| Details | binding site for residue SO4 B 704 |
| Chain | Residue |
| B | ASN122 |
| site_id | AD2 |
| Number of Residues | 4 |
| Details | binding site for residue MPD B 705 |
| Chain | Residue |
| B | TRP263 |
| B | GLN266 |
| B | ARG359 |
| B | HOH843 |
| site_id | AD3 |
| Number of Residues | 6 |
| Details | binding site for residue CA B 706 |
| Chain | Residue |
| B | ASP304 |
| B | ASP307 |
| B | LEU309 |
| B | ASP311 |
| B | ILE313 |
| B | HOH870 |
| site_id | AD4 |
| Number of Residues | 5 |
| Details | binding site for residue CL B 707 |
| Chain | Residue |
| B | GLY258 |
| B | GLY261 |
| B | ARG411 |
| B | ALA417 |
| B | MET440 |
| site_id | AD5 |
| Number of Residues | 10 |
| Details | binding site for residue J1K C 701 |
| Chain | Residue |
| B | LYS205 |
| B | ALA209 |
| B | HOH1071 |
| B | HOH1224 |
| C | VAL62 |
| C | ARG210 |
| C | HOH808 |
| C | HOH823 |
| C | HOH848 |
| C | HOH1040 |
| site_id | AD6 |
| Number of Residues | 13 |
| Details | binding site for residue J1K C 702 |
| Chain | Residue |
| C | SER416 |
| C | HIS528 |
| C | HOH805 |
| C | HOH863 |
| C | HOH933 |
| C | SER131 |
| C | GLY132 |
| C | SER225 |
| C | GLU226 |
| C | LEU254 |
| C | TRP397 |
| C | ARG411 |
| C | PHE415 |
| site_id | AD7 |
| Number of Residues | 6 |
| Details | binding site for residue CA C 703 |
| Chain | Residue |
| C | ASP304 |
| C | ASP307 |
| C | LEU309 |
| C | ASP311 |
| C | ILE313 |
| C | HOH826 |
| site_id | AD8 |
| Number of Residues | 5 |
| Details | binding site for residue CL C 704 |
| Chain | Residue |
| C | GLY258 |
| C | GLY261 |
| C | ARG411 |
| C | ALA417 |
| C | MET440 |
| site_id | AD9 |
| Number of Residues | 6 |
| Details | binding site for residue CL C 705 |
| Chain | Residue |
| C | TRP63 |
| C | PRO64 |
| C | ASN65 |
| C | THR68 |
| C | ALA203 |
| C | HOH822 |
| site_id | AE1 |
| Number of Residues | 14 |
| Details | binding site for residue J1K D 701 |
| Chain | Residue |
| D | SER131 |
| D | GLY132 |
| D | SER225 |
| D | GLU226 |
| D | LEU254 |
| D | ALA257 |
| D | TRP397 |
| D | ARG411 |
| D | PHE415 |
| D | SER416 |
| D | HIS528 |
| D | HOH801 |
| D | HOH850 |
| D | HOH876 |
| site_id | AE2 |
| Number of Residues | 6 |
| Details | binding site for residue CA D 702 |
| Chain | Residue |
| D | ASP304 |
| D | ASP307 |
| D | LEU309 |
| D | ASP311 |
| D | ILE313 |
| D | HOH824 |
| site_id | AE3 |
| Number of Residues | 14 |
| Details | binding site for residue J1K E 701 |
| Chain | Residue |
| B | ALA81 |
| B | ALA86 |
| B | ALA87 |
| B | HOH936 |
| B | HOH995 |
| E | THR82 |
| E | ALA83 |
| E | ALA86 |
| E | ILE149 |
| E | ALA150 |
| E | ARG155 |
| E | HOH893 |
| E | HOH1033 |
| E | HOH1038 |
| site_id | AE4 |
| Number of Residues | 5 |
| Details | binding site for residue J1K E 702 |
| Chain | Residue |
| D | VAL62 |
| D | ALA206 |
| E | LYS205 |
| E | HOH828 |
| E | HOH841 |
| site_id | AE5 |
| Number of Residues | 13 |
| Details | binding site for residue J1K E 703 |
| Chain | Residue |
| E | SER131 |
| E | GLY132 |
| E | SER225 |
| E | GLU226 |
| E | LEU254 |
| E | TRP397 |
| E | ARG411 |
| E | PHE415 |
| E | SER416 |
| E | HIS528 |
| E | HOH906 |
| E | HOH931 |
| E | HOH963 |
| site_id | AE6 |
| Number of Residues | 6 |
| Details | binding site for residue SO4 E 704 |
| Chain | Residue |
| D | ARG480 |
| E | ASN65 |
| E | GLN199 |
| E | HOH801 |
| E | HOH807 |
| E | HOH829 |
| site_id | AE7 |
| Number of Residues | 6 |
| Details | binding site for residue CA E 705 |
| Chain | Residue |
| E | ASP304 |
| E | ASP307 |
| E | LEU309 |
| E | ASP311 |
| E | ILE313 |
| E | HOH812 |
| site_id | AE8 |
| Number of Residues | 4 |
| Details | binding site for residue CL E 706 |
| Chain | Residue |
| E | GLY258 |
| E | GLY261 |
| E | ARG411 |
| E | MET440 |
| site_id | AE9 |
| Number of Residues | 12 |
| Details | binding site for residue J1K F 701 |
| Chain | Residue |
| F | SER131 |
| F | GLY132 |
| F | SER225 |
| F | GLU226 |
| F | LEU254 |
| F | TRP397 |
| F | ARG411 |
| F | PHE415 |
| F | SER416 |
| F | HIS528 |
| F | HOH824 |
| F | HOH923 |
| site_id | AF1 |
| Number of Residues | 11 |
| Details | binding site for residue J1K F 702 |
| Chain | Residue |
| A | LYS205 |
| A | ALA215 |
| A | MPD705 |
| A | HOH801 |
| F | VAL62 |
| F | PRO64 |
| F | ALA206 |
| F | ARG210 |
| F | HOH805 |
| F | HOH814 |
| F | HOH991 |
| site_id | AF2 |
| Number of Residues | 2 |
| Details | binding site for residue SO4 F 703 |
| Chain | Residue |
| F | GLN581 |
| F | HOH825 |
| site_id | AF3 |
| Number of Residues | 7 |
| Details | binding site for residue SO4 F 704 |
| Chain | Residue |
| A | ASN65 |
| A | GLN199 |
| F | ARG480 |
| F | HOH806 |
| F | HOH816 |
| F | HOH821 |
| F | HOH1087 |
| site_id | AF4 |
| Number of Residues | 2 |
| Details | binding site for residue SO4 F 705 |
| Chain | Residue |
| F | GLY562 |
| F | HOH1105 |
| site_id | AF5 |
| Number of Residues | 6 |
| Details | binding site for residue CA F 706 |
| Chain | Residue |
| F | ASP304 |
| F | ASP307 |
| F | LEU309 |
| F | ASP311 |
| F | ILE313 |
| F | HOH860 |
Functional Information from SwissProt/UniProt
| site_id | SWS_FT_FI1 |
| Number of Residues | 6 |
| Details | ACT_SITE: Acyl-ester intermediate => ECO:0000305|PubMed:30979881 |
| Chain | Residue | Details |
| A | SER225 | |
| B | SER225 | |
| C | SER225 | |
| D | SER225 | |
| E | SER225 | |
| F | SER225 |
| site_id | SWS_FT_FI2 |
| Number of Residues | 12 |
| Details | ACT_SITE: Charge relay system => ECO:0000305|PubMed:30979881 |
| Chain | Residue | Details |
| A | ASP492 | |
| E | HIS528 | |
| F | ASP492 | |
| F | HIS528 | |
| A | HIS528 | |
| B | ASP492 | |
| B | HIS528 | |
| C | ASP492 | |
| C | HIS528 | |
| D | ASP492 | |
| D | HIS528 | |
| E | ASP492 |
| site_id | SWS_FT_FI3 |
| Number of Residues | 30 |
| Details | BINDING: BINDING => ECO:0000305|PubMed:30979881 |
| Chain | Residue | Details |
| A | GLY132 | |
| B | HIS528 | |
| C | GLY132 | |
| C | GLU226 | |
| C | ARG411 | |
| C | SER416 | |
| C | HIS528 | |
| D | GLY132 | |
| D | GLU226 | |
| D | ARG411 | |
| D | SER416 | |
| A | GLU226 | |
| D | HIS528 | |
| E | GLY132 | |
| E | GLU226 | |
| E | ARG411 | |
| E | SER416 | |
| E | HIS528 | |
| F | GLY132 | |
| F | GLU226 | |
| F | ARG411 | |
| F | SER416 | |
| A | ARG411 | |
| F | HIS528 | |
| A | SER416 | |
| A | HIS528 | |
| B | GLY132 | |
| B | GLU226 | |
| B | ARG411 | |
| B | SER416 |
| site_id | SWS_FT_FI4 |
| Number of Residues | 30 |
| Details | BINDING: BINDING => ECO:0000269|PubMed:30979881 |
| Chain | Residue | Details |
| A | ASP304 | |
| B | ILE313 | |
| C | ASP304 | |
| C | ASP307 | |
| C | LEU309 | |
| C | ASP311 | |
| C | ILE313 | |
| D | ASP304 | |
| D | ASP307 | |
| D | LEU309 | |
| D | ASP311 | |
| A | ASP307 | |
| D | ILE313 | |
| E | ASP304 | |
| E | ASP307 | |
| E | LEU309 | |
| E | ASP311 | |
| E | ILE313 | |
| F | ASP304 | |
| F | ASP307 | |
| F | LEU309 | |
| F | ASP311 | |
| A | LEU309 | |
| F | ILE313 | |
| A | ASP311 | |
| A | ILE313 | |
| B | ASP304 | |
| B | ASP307 | |
| B | LEU309 | |
| B | ASP311 |
