3ASJ
Crystal structure of homoisocitrate dehydrogenase in complex with a designed inhibitor
Functional Information from GO Data
| Chain | GOid | namespace | contents |
| A | 0004449 | molecular_function | isocitrate dehydrogenase (NAD+) activity |
| A | 0006099 | biological_process | tricarboxylic acid cycle |
| A | 0006102 | biological_process | isocitrate metabolic process |
| A | 0009085 | biological_process | lysine biosynthetic process |
| A | 0016491 | molecular_function | oxidoreductase activity |
| A | 0019878 | biological_process | lysine biosynthetic process via aminoadipic acid |
| A | 0046872 | molecular_function | metal ion binding |
| A | 0047046 | molecular_function | homoisocitrate dehydrogenase activity |
| B | 0004449 | molecular_function | isocitrate dehydrogenase (NAD+) activity |
| B | 0006099 | biological_process | tricarboxylic acid cycle |
| B | 0006102 | biological_process | isocitrate metabolic process |
| B | 0009085 | biological_process | lysine biosynthetic process |
| B | 0016491 | molecular_function | oxidoreductase activity |
| B | 0019878 | biological_process | lysine biosynthetic process via aminoadipic acid |
| B | 0046872 | molecular_function | metal ion binding |
| B | 0047046 | molecular_function | homoisocitrate dehydrogenase activity |
| C | 0004449 | molecular_function | isocitrate dehydrogenase (NAD+) activity |
| C | 0006099 | biological_process | tricarboxylic acid cycle |
| C | 0006102 | biological_process | isocitrate metabolic process |
| C | 0009085 | biological_process | lysine biosynthetic process |
| C | 0016491 | molecular_function | oxidoreductase activity |
| C | 0019878 | biological_process | lysine biosynthetic process via aminoadipic acid |
| C | 0046872 | molecular_function | metal ion binding |
| C | 0047046 | molecular_function | homoisocitrate dehydrogenase activity |
| D | 0004449 | molecular_function | isocitrate dehydrogenase (NAD+) activity |
| D | 0006099 | biological_process | tricarboxylic acid cycle |
| D | 0006102 | biological_process | isocitrate metabolic process |
| D | 0009085 | biological_process | lysine biosynthetic process |
| D | 0016491 | molecular_function | oxidoreductase activity |
| D | 0019878 | biological_process | lysine biosynthetic process via aminoadipic acid |
| D | 0046872 | molecular_function | metal ion binding |
| D | 0047046 | molecular_function | homoisocitrate dehydrogenase activity |
Functional Information from PDB Data
| site_id | AC1 |
| Number of Residues | 9 |
| Details | BINDING SITE FOR RESIDUE XYN A 1000 |
| Chain | Residue |
| A | ARG88 |
| A | ARG98 |
| A | ARG118 |
| A | TYR125 |
| A | ASP228 |
| A | ASP232 |
| A | HOH1092 |
| B | LYS171 |
| B | ASP204 |
| site_id | AC2 |
| Number of Residues | 3 |
| Details | BINDING SITE FOR RESIDUE MPD A 1001 |
| Chain | Residue |
| A | ASP286 |
| A | ALA294 |
| A | GLU298 |
| site_id | AC3 |
| Number of Residues | 7 |
| Details | BINDING SITE FOR RESIDUE MPD A 1002 |
| Chain | Residue |
| A | GLY123 |
| A | LEU124 |
| A | GLN179 |
| A | THR223 |
| A | ASN224 |
| A | LEU225 |
| A | LEU226 |
| site_id | AC4 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE MPD A 1003 |
| Chain | Residue |
| A | THR121 |
| A | GLU122 |
| A | SER143 |
| A | HOH1052 |
| D | LEU133 |
| site_id | AC5 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE MPD A 1004 |
| Chain | Residue |
| A | ILE13 |
| A | HIS260 |
| A | ILE266 |
| A | ASN273 |
| A | ASP313 |
| A | HOH1041 |
| site_id | AC6 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE MPD A 1005 |
| Chain | Residue |
| A | ARG4 |
| A | SER61 |
| C | ALA2 |
| C | TYR3 |
| C | HIS63 |
| site_id | AC7 |
| Number of Residues | 10 |
| Details | BINDING SITE FOR RESIDUE XYM B 1000 |
| Chain | Residue |
| A | LYS171 |
| B | ARG85 |
| B | ARG88 |
| B | ARG98 |
| B | ARG118 |
| B | TYR125 |
| B | ASP228 |
| B | ASP232 |
| B | VAL259 |
| B | HOH1088 |
| site_id | AC8 |
| Number of Residues | 9 |
| Details | BINDING SITE FOR RESIDUE MPD B 1001 |
| Chain | Residue |
| B | GLY123 |
| B | LEU124 |
| B | ALA140 |
| B | ILE142 |
| B | GLN179 |
| B | THR223 |
| B | ASN224 |
| B | LEU225 |
| B | LEU226 |
| site_id | AC9 |
| Number of Residues | 3 |
| Details | BINDING SITE FOR RESIDUE MPD B 1002 |
| Chain | Residue |
| B | ALA294 |
| B | GLU298 |
| B | MPD1005 |
| site_id | BC1 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE MPD B 1003 |
| Chain | Residue |
| B | HIS260 |
| B | ALA272 |
| B | ASN273 |
| B | ASP313 |
| site_id | BC2 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE MPD B 1004 |
| Chain | Residue |
| B | THR121 |
| B | GLU122 |
| B | SER143 |
| B | LYS145 |
| B | ALA146 |
| B | HOH1049 |
| site_id | BC3 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE MPD B 1005 |
| Chain | Residue |
| B | ILE157 |
| B | MET283 |
| B | ASP286 |
| B | MPD1002 |
| site_id | BC4 |
| Number of Residues | 2 |
| Details | BINDING SITE FOR RESIDUE MPD B 1006 |
| Chain | Residue |
| B | GLU54 |
| D | TYR287 |
| site_id | BC5 |
| Number of Residues | 3 |
| Details | BINDING SITE FOR RESIDUE MPD B 1007 |
| Chain | Residue |
| B | ARG4 |
| B | SER61 |
| D | ALA2 |
| site_id | BC6 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE MPD C 1000 |
| Chain | Residue |
| C | ARG85 |
| C | ARG88 |
| C | ARG118 |
| C | TYR125 |
| D | LYS171 |
| site_id | BC7 |
| Number of Residues | 8 |
| Details | BINDING SITE FOR RESIDUE MPD C 1001 |
| Chain | Residue |
| C | GLY123 |
| C | LEU124 |
| C | ALA140 |
| C | GLN179 |
| C | THR223 |
| C | ASN224 |
| C | LEU225 |
| C | LEU226 |
| site_id | BC8 |
| Number of Residues | 3 |
| Details | BINDING SITE FOR RESIDUE MPD C 1002 |
| Chain | Residue |
| C | ARG103 |
| C | ASP286 |
| C | GLU298 |
| site_id | BC9 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE MPD C 1003 |
| Chain | Residue |
| C | ILE13 |
| C | GLY242 |
| C | HIS260 |
| C | ALA272 |
| C | ASN273 |
| C | HOH1025 |
| site_id | CC1 |
| Number of Residues | 10 |
| Details | BINDING SITE FOR RESIDUE XYM D 1000 |
| Chain | Residue |
| C | ASP204 |
| D | ARG88 |
| D | ARG98 |
| D | ARG118 |
| D | TYR125 |
| D | ASP228 |
| D | ASP232 |
| D | VAL259 |
| D | HOH1097 |
| C | LYS171 |
| site_id | CC2 |
| Number of Residues | 7 |
| Details | BINDING SITE FOR RESIDUE MPD D 1001 |
| Chain | Residue |
| D | GLY123 |
| D | LEU124 |
| D | GLN179 |
| D | THR223 |
| D | ASN224 |
| D | LEU225 |
| D | LEU226 |
| site_id | CC3 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE MPD D 1002 |
| Chain | Residue |
| D | HIS260 |
| D | ASN273 |
| D | ASP313 |
| D | HOH1091 |
| site_id | CC4 |
| Number of Residues | 1 |
| Details | BINDING SITE FOR RESIDUE MPD D 1003 |
| Chain | Residue |
| D | ALA294 |
Functional Information from SwissProt/UniProt
| site_id | SWS_FT_FI1 |
| Number of Residues | 32 |
| Details | BINDING: BINDING => ECO:0000250|UniProtKB:Q72IW9 |
| Chain | Residue | Details |
| B | ALA70 | |
| B | LYS171 | |
| B | ASN173 | |
| B | ASP204 | |
| B | ASP228 | |
| B | ASP232 | |
| B | GLY261 | |
| B | ASN273 | |
| C | ALA70 | |
| C | LYS171 | |
| C | ASN173 | |
| C | ASP204 | |
| C | ASP228 | |
| C | ASP232 | |
| C | GLY261 | |
| C | ASN273 | |
| D | ALA70 | |
| D | LYS171 | |
| D | ASN173 | |
| D | ASP204 | |
| D | ASP228 | |
| D | ASP232 | |
| D | GLY261 | |
| D | ASN273 | |
| A | ALA70 | |
| A | LYS171 | |
| A | ASN173 | |
| A | ASP204 | |
| A | ASP228 | |
| A | ASP232 | |
| A | GLY261 | |
| A | ASN273 |
| site_id | SWS_FT_FI2 |
| Number of Residues | 24 |
| Details | BINDING: in other chain => ECO:0000250|UniProtKB:Q72IW9 |
| Chain | Residue | Details |
| C | SER72 | |
| C | ARG85 | |
| C | ARG88 | |
| C | ARG98 | |
| C | ARG118 | |
| C | TYR125 | |
| D | SER72 | |
| D | ARG85 | |
| D | ARG88 | |
| D | ARG98 | |
| D | ARG118 | |
| D | TYR125 | |
| A | SER72 | |
| A | ARG85 | |
| A | ARG88 | |
| A | ARG98 | |
| A | ARG118 | |
| A | TYR125 | |
| B | SER72 | |
| B | ARG85 | |
| B | ARG88 | |
| B | ARG98 | |
| B | ARG118 | |
| B | TYR125 |
| site_id | SWS_FT_FI3 |
| Number of Residues | 4 |
| Details | SITE: Important for substrate specificity and discrimination against 3-isopropylmalate => ECO:0000250 |
| Chain | Residue | Details |
| A | ARG85 | |
| B | ARG85 | |
| C | ARG85 | |
| D | ARG85 |
