1NVM
Crystal structure of a bifunctional aldolase-dehydrogenase : sequestering a reactive and volatile intermediate
Functional Information from GO Data
| Chain | GOid | namespace | contents |
| A | 0003824 | molecular_function | catalytic activity |
| A | 0003852 | molecular_function | 2-isopropylmalate synthase activity |
| A | 0005515 | molecular_function | protein binding |
| A | 0008701 | molecular_function | 4-hydroxy-2-oxovalerate aldolase activity |
| A | 0009056 | biological_process | catabolic process |
| A | 0009098 | biological_process | L-leucine biosynthetic process |
| A | 0016829 | molecular_function | lyase activity |
| A | 0016833 | molecular_function | oxo-acid-lyase activity |
| A | 0019336 | biological_process | phenol-containing compound catabolic process |
| A | 0030145 | molecular_function | manganese ion binding |
| A | 0043640 | biological_process | benzoate catabolic process via hydroxylation |
| A | 0046872 | molecular_function | metal ion binding |
| B | 0005515 | molecular_function | protein binding |
| B | 0008774 | molecular_function | acetaldehyde dehydrogenase (acetylating) activity |
| B | 0009056 | biological_process | catabolic process |
| B | 0016491 | molecular_function | oxidoreductase activity |
| B | 0016620 | molecular_function | oxidoreductase activity, acting on the aldehyde or oxo group of donors, NAD or NADP as acceptor |
| B | 0019336 | biological_process | phenol-containing compound catabolic process |
| B | 0050661 | molecular_function | NADP binding |
| B | 0051287 | molecular_function | NAD binding |
| C | 0003824 | molecular_function | catalytic activity |
| C | 0003852 | molecular_function | 2-isopropylmalate synthase activity |
| C | 0005515 | molecular_function | protein binding |
| C | 0008701 | molecular_function | 4-hydroxy-2-oxovalerate aldolase activity |
| C | 0009056 | biological_process | catabolic process |
| C | 0009098 | biological_process | L-leucine biosynthetic process |
| C | 0016829 | molecular_function | lyase activity |
| C | 0016833 | molecular_function | oxo-acid-lyase activity |
| C | 0019336 | biological_process | phenol-containing compound catabolic process |
| C | 0030145 | molecular_function | manganese ion binding |
| C | 0043640 | biological_process | benzoate catabolic process via hydroxylation |
| C | 0046872 | molecular_function | metal ion binding |
| D | 0005515 | molecular_function | protein binding |
| D | 0008774 | molecular_function | acetaldehyde dehydrogenase (acetylating) activity |
| D | 0009056 | biological_process | catabolic process |
| D | 0016491 | molecular_function | oxidoreductase activity |
| D | 0016620 | molecular_function | oxidoreductase activity, acting on the aldehyde or oxo group of donors, NAD or NADP as acceptor |
| D | 0019336 | biological_process | phenol-containing compound catabolic process |
| D | 0050661 | molecular_function | NADP binding |
| D | 0051287 | molecular_function | NAD binding |
| E | 0003824 | molecular_function | catalytic activity |
| E | 0003852 | molecular_function | 2-isopropylmalate synthase activity |
| E | 0005515 | molecular_function | protein binding |
| E | 0008701 | molecular_function | 4-hydroxy-2-oxovalerate aldolase activity |
| E | 0009056 | biological_process | catabolic process |
| E | 0009098 | biological_process | L-leucine biosynthetic process |
| E | 0016829 | molecular_function | lyase activity |
| E | 0016833 | molecular_function | oxo-acid-lyase activity |
| E | 0019336 | biological_process | phenol-containing compound catabolic process |
| E | 0030145 | molecular_function | manganese ion binding |
| E | 0043640 | biological_process | benzoate catabolic process via hydroxylation |
| E | 0046872 | molecular_function | metal ion binding |
| F | 0005515 | molecular_function | protein binding |
| F | 0008774 | molecular_function | acetaldehyde dehydrogenase (acetylating) activity |
| F | 0009056 | biological_process | catabolic process |
| F | 0016491 | molecular_function | oxidoreductase activity |
| F | 0016620 | molecular_function | oxidoreductase activity, acting on the aldehyde or oxo group of donors, NAD or NADP as acceptor |
| F | 0019336 | biological_process | phenol-containing compound catabolic process |
| F | 0050661 | molecular_function | NADP binding |
| F | 0051287 | molecular_function | NAD binding |
| G | 0003824 | molecular_function | catalytic activity |
| G | 0003852 | molecular_function | 2-isopropylmalate synthase activity |
| G | 0005515 | molecular_function | protein binding |
| G | 0008701 | molecular_function | 4-hydroxy-2-oxovalerate aldolase activity |
| G | 0009056 | biological_process | catabolic process |
| G | 0009098 | biological_process | L-leucine biosynthetic process |
| G | 0016829 | molecular_function | lyase activity |
| G | 0016833 | molecular_function | oxo-acid-lyase activity |
| G | 0019336 | biological_process | phenol-containing compound catabolic process |
| G | 0030145 | molecular_function | manganese ion binding |
| G | 0043640 | biological_process | benzoate catabolic process via hydroxylation |
| G | 0046872 | molecular_function | metal ion binding |
| H | 0005515 | molecular_function | protein binding |
| H | 0008774 | molecular_function | acetaldehyde dehydrogenase (acetylating) activity |
| H | 0009056 | biological_process | catabolic process |
| H | 0016491 | molecular_function | oxidoreductase activity |
| H | 0016620 | molecular_function | oxidoreductase activity, acting on the aldehyde or oxo group of donors, NAD or NADP as acceptor |
| H | 0019336 | biological_process | phenol-containing compound catabolic process |
| H | 0050661 | molecular_function | NADP binding |
| H | 0051287 | molecular_function | NAD binding |
Functional Information from PDB Data
| site_id | AC1 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE MN A 3504 |
| Chain | Residue |
| A | ASP18 |
| A | HIS200 |
| A | HIS202 |
| A | OXL3508 |
| A | HOH3614 |
| site_id | AC2 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE MN C 3505 |
| Chain | Residue |
| C | HOH3568 |
| C | ASP18 |
| C | HIS200 |
| C | HIS202 |
| C | OXL3509 |
| site_id | AC3 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE MN E 3506 |
| Chain | Residue |
| E | ASP18 |
| E | HIS200 |
| E | HIS202 |
| E | OXL3510 |
| E | HOH3624 |
| site_id | AC4 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE MN G 3507 |
| Chain | Residue |
| G | ASP18 |
| G | HIS200 |
| G | HIS202 |
| G | OXL3511 |
| G | HOH3679 |
| site_id | AC5 |
| Number of Residues | 9 |
| Details | BINDING SITE FOR RESIDUE OXL A 3508 |
| Chain | Residue |
| A | ARG17 |
| A | ASP18 |
| A | PHE139 |
| A | MET141 |
| A | SER171 |
| A | HIS200 |
| A | HIS202 |
| A | TYR291 |
| A | MN3504 |
| site_id | AC6 |
| Number of Residues | 11 |
| Details | BINDING SITE FOR RESIDUE OXL C 3509 |
| Chain | Residue |
| C | ARG17 |
| C | ASP18 |
| C | PHE139 |
| C | MET141 |
| C | SER171 |
| C | HIS200 |
| C | HIS202 |
| C | TYR291 |
| C | MN3505 |
| C | HOH3568 |
| C | HOH3651 |
| site_id | AC7 |
| Number of Residues | 11 |
| Details | BINDING SITE FOR RESIDUE OXL E 3510 |
| Chain | Residue |
| E | ARG17 |
| E | ASP18 |
| E | PHE139 |
| E | MET141 |
| E | SER171 |
| E | HIS200 |
| E | HIS202 |
| E | TYR291 |
| E | MN3506 |
| E | HOH3624 |
| E | HOH3661 |
| site_id | AC8 |
| Number of Residues | 9 |
| Details | BINDING SITE FOR RESIDUE OXL G 3511 |
| Chain | Residue |
| G | ARG17 |
| G | ASP18 |
| G | PHE139 |
| G | MET141 |
| G | SER171 |
| G | HIS200 |
| G | TYR291 |
| G | MN3507 |
| G | HOH3637 |
| site_id | AC9 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE SO4 A 3512 |
| Chain | Residue |
| A | THR28 |
| A | LEU29 |
| A | ARG66 |
| A | HIS67 |
| A | HOH3701 |
| site_id | BC1 |
| Number of Residues | 1 |
| Details | BINDING SITE FOR RESIDUE SO4 A 3513 |
| Chain | Residue |
| A | ARG24 |
| site_id | BC2 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE SO4 C 3514 |
| Chain | Residue |
| C | THR28 |
| C | LEU29 |
| C | ARG66 |
| C | HIS67 |
| C | HOH3754 |
| site_id | BC3 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE SO4 C 3515 |
| Chain | Residue |
| C | ARG24 |
| C | GLN26 |
| C | HOH3769 |
| C | HOH3848 |
| C | HOH3900 |
| C | HOH3903 |
| site_id | BC4 |
| Number of Residues | 2 |
| Details | BINDING SITE FOR RESIDUE SO4 C 3516 |
| Chain | Residue |
| A | VAL314 |
| C | TYR258 |
| site_id | BC5 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE SO4 E 3517 |
| Chain | Residue |
| E | THR28 |
| E | LEU29 |
| E | ARG66 |
| E | HIS67 |
| E | HOH3701 |
| site_id | BC6 |
| Number of Residues | 2 |
| Details | BINDING SITE FOR RESIDUE SO4 E 3518 |
| Chain | Residue |
| E | TYR258 |
| E | HOH3889 |
| site_id | BC7 |
| Number of Residues | 8 |
| Details | BINDING SITE FOR RESIDUE SO4 F 3519 |
| Chain | Residue |
| F | GLY13 |
| F | ASN14 |
| F | ILE15 |
| F | SER80 |
| F | HOH3532 |
| F | HOH3714 |
| F | HOH3755 |
| F | HOH3782 |
| site_id | BC8 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE SO4 G 3520 |
| Chain | Residue |
| G | THR28 |
| G | LEU29 |
| G | ARG66 |
| G | HIS67 |
| G | HOH3816 |
| site_id | BC9 |
| Number of Residues | 1 |
| Details | BINDING SITE FOR RESIDUE SO4 G 3521 |
| Chain | Residue |
| G | TYR258 |
| site_id | CC1 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE SO4 E 3522 |
| Chain | Residue |
| E | LYS8 |
| E | HIS82 |
| E | HOH3638 |
| E | HOH3648 |
| site_id | CC2 |
| Number of Residues | 7 |
| Details | BINDING SITE FOR RESIDUE SO4 F 3523 |
| Chain | Residue |
| C | GLN104 |
| F | SER82 |
| F | ALA83 |
| F | HIS84 |
| F | VAL85 |
| F | HOH3715 |
| F | HOH3828 |
| site_id | CC3 |
| Number of Residues | 34 |
| Details | BINDING SITE FOR RESIDUE NAD B 3501 |
| Chain | Residue |
| B | ILE10 |
| B | GLY11 |
| B | SER12 |
| B | GLY13 |
| B | ASN14 |
| B | ILE15 |
| B | VAL36 |
| B | GLY37 |
| B | ILE38 |
| B | ALA78 |
| B | THR79 |
| B | SER80 |
| B | LEU103 |
| B | THR104 |
| B | PRO105 |
| B | CYS132 |
| B | SER163 |
| B | GLY165 |
| B | PRO166 |
| B | GLY167 |
| B | THR168 |
| B | ASN171 |
| B | ASN290 |
| B | LEU291 |
| B | HOH3562 |
| B | HOH3571 |
| B | HOH3585 |
| B | HOH3594 |
| B | HOH3632 |
| B | HOH3644 |
| B | HOH3702 |
| B | HOH3744 |
| B | HOH3877 |
| B | HOH3890 |
| site_id | CC4 |
| Number of Residues | 27 |
| Details | BINDING SITE FOR RESIDUE NAD D 3502 |
| Chain | Residue |
| D | ILE10 |
| D | GLY11 |
| D | SER12 |
| D | GLY13 |
| D | ASN14 |
| D | ILE15 |
| D | ILE38 |
| D | ALA78 |
| D | THR79 |
| D | SER80 |
| D | ALA83 |
| D | LEU103 |
| D | THR104 |
| D | PRO105 |
| D | CYS132 |
| D | SER163 |
| D | GLY165 |
| D | PRO166 |
| D | GLY167 |
| D | THR168 |
| D | ASN171 |
| D | ASN290 |
| D | HOH3521 |
| D | HOH3536 |
| D | HOH3574 |
| D | HOH3607 |
| D | HOH3780 |
| site_id | CC5 |
| Number of Residues | 30 |
| Details | BINDING SITE FOR RESIDUE NAD H 3503 |
| Chain | Residue |
| H | ILE10 |
| H | GLY11 |
| H | SER12 |
| H | GLY13 |
| H | ASN14 |
| H | ILE15 |
| H | ILE38 |
| H | ALA78 |
| H | THR79 |
| H | SER80 |
| H | ALA83 |
| H | LEU103 |
| H | THR104 |
| H | PRO105 |
| H | CYS132 |
| H | SER163 |
| H | GLY165 |
| H | PRO166 |
| H | GLY167 |
| H | THR168 |
| H | ASN171 |
| H | ASN290 |
| H | MET294 |
| H | HOH3504 |
| H | HOH3571 |
| H | HOH3588 |
| H | HOH3602 |
| H | HOH3648 |
| H | HOH3726 |
| H | HOH3771 |
| site_id | CC6 |
| Number of Residues | 8 |
| Details | BINDING SITE FOR RESIDUE MPD C 3524 |
| Chain | Residue |
| A | ARG248 |
| A | LEU249 |
| C | ALA174 |
| C | SER176 |
| C | ASP179 |
| C | HOH3676 |
| C | HOH3793 |
| C | HOH3839 |
| site_id | CC7 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE MPD A 3525 |
| Chain | Residue |
| A | ALA174 |
| A | SER176 |
| A | ASP179 |
| A | HOH3838 |
| C | ARG248 |
| C | LEU249 |
| site_id | CC8 |
| Number of Residues | 7 |
| Details | BINDING SITE FOR RESIDUE MPD G 3526 |
| Chain | Residue |
| E | ARG248 |
| E | LEU249 |
| G | ALA174 |
| G | SER176 |
| G | ASP179 |
| G | HOH3650 |
| G | HOH3760 |
| site_id | CC9 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE MPD E 3527 |
| Chain | Residue |
| E | ALA174 |
| E | SER176 |
| E | ASP179 |
| G | LEU249 |
| site_id | DC1 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE MPD B 3528 |
| Chain | Residue |
| B | GLU61 |
| B | LEU90 |
| B | GLN93 |
| B | HOH3626 |
| B | HOH3848 |
| G | ARG130 |
| site_id | DC2 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE MPD C 3529 |
| Chain | Residue |
| B | HOH3597 |
| C | ARG130 |
| C | ASN131 |
| F | ALA89 |
| F | LEU90 |
| F | GLN93 |
Functional Information from SwissProt/UniProt
| site_id | SWS_FT_FI1 |
| Number of Residues | 4 |
| Details | ACT_SITE: Acyl-thioester intermediate => ECO:0000255|HAMAP-Rule:MF_01657 |
| Chain | Residue | Details |
| B | CYS132 | |
| D | CYS132 | |
| F | CYS132 | |
| H | CYS132 |
| site_id | SWS_FT_FI2 |
| Number of Residues | 12 |
| Details | BINDING: BINDING => ECO:0000255|HAMAP-Rule:MF_01657, ECO:0000269|PubMed:12764229 |
| Chain | Residue | Details |
| B | SER12 | |
| H | SER12 | |
| H | SER163 | |
| H | ASN290 | |
| G | ARG17 | |
| G | SER171 | |
| G | HIS200 | |
| G | TYR291 | |
| B | SER163 | |
| B | ASN290 | |
| D | SER12 | |
| D | SER163 | |
| D | ASN290 | |
| F | SER12 | |
| F | SER163 | |
| F | ASN290 |
| site_id | SWS_FT_FI3 |
| Number of Residues | 8 |
| Details | BINDING: BINDING => ECO:0000255|HAMAP-Rule:MF_01656, ECO:0000269|PubMed:12764229 |
| Chain | Residue | Details |
| A | ASP18 | |
| A | HIS202 | |
| C | ASP18 | |
| C | HIS202 | |
| E | ASP18 | |
| E | HIS202 | |
| G | ASP18 | |
| G | HIS202 |
| site_id | SWS_FT_FI4 |
| Number of Residues | 4 |
| Details | SITE: Transition state stabilizer => ECO:0000255|HAMAP-Rule:MF_01656 |
| Chain | Residue | Details |
| A | ARG17 | |
| C | ARG17 | |
| E | ARG17 | |
| G | ARG17 |
Catalytic Information from CSA
| site_id | CSA1 |
| Number of Residues | 2 |
| Details | a catalytic site defined by CSA, PubMed 12764229 |
| Chain | Residue | Details |
| A | TYR291 | |
| A | HIS21 |
| site_id | CSA2 |
| Number of Residues | 2 |
| Details | a catalytic site defined by CSA, PubMed 12764229 |
| Chain | Residue | Details |
| C | TYR291 | |
| C | HIS21 |
| site_id | CSA3 |
| Number of Residues | 2 |
| Details | a catalytic site defined by CSA, PubMed 12764229 |
| Chain | Residue | Details |
| E | TYR291 | |
| E | HIS21 |
| site_id | CSA4 |
| Number of Residues | 2 |
| Details | a catalytic site defined by CSA, PubMed 12764229 |
| Chain | Residue | Details |
| G | TYR291 | |
| G | HIS21 |
| site_id | MCSA1 |
| Number of Residues | 5 |
| Details | M-CSA 652 |
| Chain | Residue | Details |
| A | ASP18 | metal ligand |
| A | HIS21 | proton acceptor, proton donor |
| A | HIS200 | metal ligand |
| A | HIS202 | metal ligand |
| A | TYR291 | proton acceptor, proton donor |
| site_id | MCSA2 |
| Number of Residues | 5 |
| Details | M-CSA 652 |
| Chain | Residue | Details |
| C | ASP18 | metal ligand |
| C | HIS21 | proton acceptor, proton donor |
| C | HIS200 | metal ligand |
| C | HIS202 | metal ligand |
| C | TYR291 | proton acceptor, proton donor |
| site_id | MCSA3 |
| Number of Residues | 5 |
| Details | M-CSA 652 |
| Chain | Residue | Details |
| E | ASP18 | metal ligand |
| E | HIS21 | proton acceptor, proton donor |
| E | HIS200 | metal ligand |
| E | HIS202 | metal ligand |
| E | TYR291 | proton acceptor, proton donor |
| site_id | MCSA4 |
| Number of Residues | 5 |
| Details | M-CSA 652 |
| Chain | Residue | Details |
| G | ASP18 | metal ligand |
| G | HIS21 | proton acceptor, proton donor |
| G | HIS200 | metal ligand |
| G | HIS202 | metal ligand |
| G | TYR291 | proton acceptor, proton donor |
