5X8G
Binary complex structure of a double mutant I454RA456K of o-Succinylbenzoate CoA Synthetase (MenE) from Bacillus Subtilis bound with its product analogue OSB-NCoA at 1.90 angstrom
Functional Information from GO Data
| Chain | GOid | namespace | contents |
| A | 0000166 | molecular_function | nucleotide binding |
| A | 0005524 | molecular_function | ATP binding |
| A | 0008756 | molecular_function | o-succinylbenzoate-CoA ligase activity |
| A | 0009234 | biological_process | menaquinone biosynthetic process |
| A | 0016405 | molecular_function | CoA-ligase activity |
| A | 0016874 | molecular_function | ligase activity |
| A | 0016878 | molecular_function | acid-thiol ligase activity |
| B | 0000166 | molecular_function | nucleotide binding |
| B | 0005524 | molecular_function | ATP binding |
| B | 0008756 | molecular_function | o-succinylbenzoate-CoA ligase activity |
| B | 0009234 | biological_process | menaquinone biosynthetic process |
| B | 0016405 | molecular_function | CoA-ligase activity |
| B | 0016874 | molecular_function | ligase activity |
| B | 0016878 | molecular_function | acid-thiol ligase activity |
| C | 0000166 | molecular_function | nucleotide binding |
| C | 0005524 | molecular_function | ATP binding |
| C | 0008756 | molecular_function | o-succinylbenzoate-CoA ligase activity |
| C | 0009234 | biological_process | menaquinone biosynthetic process |
| C | 0016405 | molecular_function | CoA-ligase activity |
| C | 0016874 | molecular_function | ligase activity |
| C | 0016878 | molecular_function | acid-thiol ligase activity |
| D | 0000166 | molecular_function | nucleotide binding |
| D | 0005524 | molecular_function | ATP binding |
| D | 0008756 | molecular_function | o-succinylbenzoate-CoA ligase activity |
| D | 0009234 | biological_process | menaquinone biosynthetic process |
| D | 0016405 | molecular_function | CoA-ligase activity |
| D | 0016874 | molecular_function | ligase activity |
| D | 0016878 | molecular_function | acid-thiol ligase activity |
Functional Information from PDB Data
| site_id | AC1 |
| Number of Residues | 40 |
| Details | binding site for residue S0N A 501 |
| Chain | Residue |
| A | LYS86 |
| A | GLY264 |
| A | GLY287 |
| A | SER293 |
| A | GLN294 |
| A | SER389 |
| A | GLY390 |
| A | GLY391 |
| A | GLU392 |
| A | LYS421 |
| A | TRP422 |
| A | PRO193 |
| A | TYR452 |
| A | MG502 |
| A | CA505 |
| A | HOH625 |
| A | HOH638 |
| A | HOH659 |
| A | HOH678 |
| A | HOH706 |
| A | HOH712 |
| A | HOH720 |
| A | ILE197 |
| A | HOH749 |
| A | HOH761 |
| A | HOH787 |
| A | HOH810 |
| A | HOH871 |
| A | HOH881 |
| A | HOH893 |
| A | HOH917 |
| D | SER220 |
| D | VAL221 |
| A | SER198 |
| D | SER222 |
| A | ARG218 |
| A | PHE219 |
| A | ALA238 |
| A | LEU261 |
| A | GLY263 |
| site_id | AC2 |
| Number of Residues | 5 |
| Details | binding site for residue MG A 502 |
| Chain | Residue |
| A | PHE219 |
| A | S0N501 |
| A | HOH881 |
| A | HOH912 |
| A | HOH946 |
| site_id | AC3 |
| Number of Residues | 3 |
| Details | binding site for residue MG A 503 |
| Chain | Residue |
| A | ASN7 |
| A | HIS71 |
| A | PHE74 |
| site_id | AC4 |
| Number of Residues | 4 |
| Details | binding site for residue CA A 505 |
| Chain | Residue |
| A | HIS196 |
| A | ILE197 |
| A | THR289 |
| A | S0N501 |
| site_id | AC5 |
| Number of Residues | 2 |
| Details | binding site for residue CA A 506 |
| Chain | Residue |
| A | GLU355 |
| A | PHE358 |
| site_id | AC6 |
| Number of Residues | 2 |
| Details | binding site for residue NA A 507 |
| Chain | Residue |
| A | HOH751 |
| A | HOH839 |
| site_id | AC7 |
| Number of Residues | 7 |
| Details | binding site for residue PEG A 508 |
| Chain | Residue |
| A | LEU180 |
| A | GLY181 |
| A | HOH612 |
| A | HOH764 |
| C | ILE182 |
| C | THR183 |
| C | GLU184 |
| site_id | AC8 |
| Number of Residues | 1 |
| Details | binding site for residue PEG A 509 |
| Chain | Residue |
| A | GLY366 |
| site_id | AC9 |
| Number of Residues | 4 |
| Details | binding site for residue PEG A 510 |
| Chain | Residue |
| A | GLN14 |
| A | PHE35 |
| A | HOH656 |
| A | HOH679 |
| site_id | AD1 |
| Number of Residues | 39 |
| Details | binding site for residue S0N B 501 |
| Chain | Residue |
| B | HOH718 |
| B | HOH799 |
| B | HOH814 |
| B | HOH872 |
| B | HOH893 |
| C | SER220 |
| C | VAL221 |
| C | SER222 |
| B | LYS86 |
| B | LEU192 |
| B | PRO193 |
| B | HIS196 |
| B | ILE197 |
| B | SER198 |
| B | ARG218 |
| B | PHE219 |
| B | ALA238 |
| B | LEU261 |
| B | GLY263 |
| B | GLY264 |
| B | GLY287 |
| B | SER293 |
| B | GLN294 |
| B | SER389 |
| B | GLY390 |
| B | GLY391 |
| B | GLU392 |
| B | LYS421 |
| B | TRP422 |
| B | LYS451 |
| B | TYR452 |
| B | MG502 |
| B | CA505 |
| B | HOH616 |
| B | HOH638 |
| B | HOH642 |
| B | HOH647 |
| B | HOH664 |
| B | HOH687 |
| site_id | AD2 |
| Number of Residues | 5 |
| Details | binding site for residue MG B 502 |
| Chain | Residue |
| B | PHE219 |
| B | S0N501 |
| B | HOH898 |
| B | HOH916 |
| B | HOH942 |
| site_id | AD3 |
| Number of Residues | 3 |
| Details | binding site for residue MG B 503 |
| Chain | Residue |
| B | THR28 |
| B | HOH751 |
| B | HOH894 |
| site_id | AD4 |
| Number of Residues | 5 |
| Details | binding site for residue CA B 505 |
| Chain | Residue |
| B | HIS196 |
| B | ILE197 |
| B | THR289 |
| B | S0N501 |
| B | HOH861 |
| site_id | AD5 |
| Number of Residues | 3 |
| Details | binding site for residue NA B 506 |
| Chain | Residue |
| B | GLU4 |
| B | TYR140 |
| B | HOH992 |
| site_id | AD6 |
| Number of Residues | 32 |
| Details | binding site for residue S0N D 501 |
| Chain | Residue |
| D | LYS86 |
| D | PRO193 |
| D | HIS196 |
| D | ILE197 |
| D | SER198 |
| D | PHE219 |
| D | ALA238 |
| D | MET242 |
| D | LEU261 |
| D | GLY263 |
| D | GLY264 |
| D | GLY287 |
| D | SER293 |
| D | GLN294 |
| D | SER389 |
| D | GLY390 |
| D | GLY391 |
| D | GLU392 |
| D | LYS421 |
| D | TRP422 |
| D | LYS451 |
| D | TYR452 |
| D | MG502 |
| D | HOH620 |
| D | HOH641 |
| D | HOH671 |
| D | HOH707 |
| D | HOH709 |
| D | HOH763 |
| D | HOH834 |
| D | HOH850 |
| D | HOH855 |
| site_id | AD7 |
| Number of Residues | 5 |
| Details | binding site for residue MG D 502 |
| Chain | Residue |
| A | HOH720 |
| A | HOH787 |
| D | PHE219 |
| D | S0N501 |
| D | HOH868 |
| site_id | AD8 |
| Number of Residues | 3 |
| Details | binding site for residue MG D 503 |
| Chain | Residue |
| D | LYS320 |
| D | GLN359 |
| D | TRP362 |
| site_id | AD9 |
| Number of Residues | 1 |
| Details | binding site for residue CA D 504 |
| Chain | Residue |
| D | HOH948 |
| site_id | AE1 |
| Number of Residues | 2 |
| Details | binding site for residue NA D 505 |
| Chain | Residue |
| D | GLU355 |
| D | PHE358 |
| site_id | AE2 |
| Number of Residues | 4 |
| Details | binding site for residue PEG D 506 |
| Chain | Residue |
| B | LEU180 |
| B | THR183 |
| D | THR183 |
| D | GLU184 |
| site_id | AE3 |
| Number of Residues | 6 |
| Details | binding site for residue PEG D 507 |
| Chain | Residue |
| B | THR183 |
| B | GLU184 |
| D | ASN179 |
| D | LEU180 |
| D | THR183 |
| D | ARG258 |
| site_id | AE4 |
| Number of Residues | 5 |
| Details | binding site for residue CA C 501 |
| Chain | Residue |
| C | TRP188 |
| C | SER201 |
| C | ALA202 |
| C | LYS205 |
| C | HOH664 |
| site_id | AE5 |
| Number of Residues | 1 |
| Details | binding site for residue CA C 502 |
| Chain | Residue |
| B | HIS226 |
| site_id | AE6 |
| Number of Residues | 5 |
| Details | binding site for residue CA C 503 |
| Chain | Residue |
| C | ASN179 |
| C | PHE283 |
| C | THR297 |
| C | LEU298 |
| C | SER299 |
| site_id | AE7 |
| Number of Residues | 3 |
| Details | binding site for residue CA C 504 |
| Chain | Residue |
| C | LYS86 |
| C | S0N508 |
| C | HOH687 |
| site_id | AE8 |
| Number of Residues | 3 |
| Details | binding site for residue NA C 505 |
| Chain | Residue |
| C | ASN179 |
| C | PHE283 |
| C | HOH974 |
| site_id | AE9 |
| Number of Residues | 5 |
| Details | binding site for residue PEG C 506 |
| Chain | Residue |
| C | MET10 |
| C | ALA13 |
| C | GLN14 |
| C | PHE35 |
| C | HOH945 |
| site_id | AF1 |
| Number of Residues | 3 |
| Details | binding site for residue PEG C 507 |
| Chain | Residue |
| C | GLY366 |
| C | LEU368 |
| C | ARG382 |
| site_id | AF2 |
| Number of Residues | 38 |
| Details | binding site for residue S0N C 508 |
| Chain | Residue |
| C | LYS86 |
| C | LEU192 |
| C | PRO193 |
| C | HIS196 |
| C | ILE197 |
| C | SER198 |
| C | PHE219 |
| C | ALA238 |
| C | MET242 |
| C | LEU261 |
| C | GLY263 |
| C | GLY264 |
| C | GLY287 |
| C | SER293 |
| C | GLN294 |
| C | SER389 |
| C | GLY390 |
| C | GLY391 |
| C | GLU392 |
| C | LYS421 |
| C | TRP422 |
| C | LYS451 |
| C | TYR452 |
| C | CA504 |
| C | MG509 |
| C | HOH602 |
| C | HOH606 |
| C | HOH644 |
| C | HOH664 |
| C | HOH665 |
| C | HOH675 |
| C | HOH676 |
| C | HOH687 |
| C | HOH700 |
| C | HOH792 |
| C | HOH815 |
| C | HOH850 |
| C | HOH857 |
| site_id | AF3 |
| Number of Residues | 4 |
| Details | binding site for residue MG C 509 |
| Chain | Residue |
| B | HOH814 |
| C | PHE219 |
| C | S0N508 |
| C | HOH861 |
Functional Information from PROSITE/UniProt
| site_id | PS00455 |
| Number of Residues | 12 |
| Details | AMP_BINDING Putative AMP-binding domain signature. LMYTSGTTGkPK |
| Chain | Residue | Details |
| A | LEU149-LYS160 |
