3BEN
Structure of N-(12-imidazolyl-dodecanoyl)-L-leucine inhibitor bound to the heme domain of Cytochrome P450-BM3
Functional Information from GO Data
| Chain | GOid | namespace | contents |
| A | 0004497 | molecular_function | monooxygenase activity |
| A | 0005506 | molecular_function | iron ion binding |
| A | 0016705 | molecular_function | oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen |
| A | 0020037 | molecular_function | heme binding |
| B | 0004497 | molecular_function | monooxygenase activity |
| B | 0005506 | molecular_function | iron ion binding |
| B | 0016705 | molecular_function | oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen |
| B | 0020037 | molecular_function | heme binding |
Functional Information from PDB Data
| site_id | AC1 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE MG B 470 |
| Chain | Residue |
| B | ASP23 |
| B | HOH501 |
| B | HOH502 |
| B | HOH503 |
| B | HOH504 |
| B | HOH505 |
| site_id | AC2 |
| Number of Residues | 28 |
| Details | BINDING SITE FOR RESIDUE HEM A 470 |
| Chain | Residue |
| A | TRP96 |
| A | ILE153 |
| A | ALA264 |
| A | GLY265 |
| A | THR269 |
| A | LEU322 |
| A | THR327 |
| A | ALA328 |
| A | PHE331 |
| A | PRO392 |
| A | PHE393 |
| A | GLY394 |
| A | ARG398 |
| A | ALA399 |
| A | CYS400 |
| A | ILE401 |
| A | GLY402 |
| A | PHE405 |
| A | LEH500 |
| A | HOH501 |
| A | HOH502 |
| A | HOH504 |
| A | HOH510 |
| A | HOH511 |
| A | HOH613 |
| A | LYS69 |
| A | LEU86 |
| A | PHE87 |
| site_id | AC3 |
| Number of Residues | 12 |
| Details | BINDING SITE FOR RESIDUE LEH A 500 |
| Chain | Residue |
| A | VAL26 |
| A | TYR51 |
| A | ALA74 |
| A | LEU75 |
| A | VAL78 |
| A | PHE87 |
| A | MET185 |
| A | ALA264 |
| A | GLU435 |
| A | THR436 |
| A | LEU437 |
| A | HEM470 |
| site_id | AC4 |
| Number of Residues | 29 |
| Details | BINDING SITE FOR RESIDUE HEM B 471 |
| Chain | Residue |
| B | LYS69 |
| B | LEU86 |
| B | PHE87 |
| B | TRP96 |
| B | ILE153 |
| B | ALA264 |
| B | THR268 |
| B | THR269 |
| B | LEU322 |
| B | THR327 |
| B | ALA328 |
| B | PHE331 |
| B | PRO392 |
| B | PHE393 |
| B | GLY394 |
| B | ARG398 |
| B | ALA399 |
| B | CYS400 |
| B | ILE401 |
| B | GLY402 |
| B | PHE405 |
| B | ALA406 |
| B | LEH500 |
| B | HOH506 |
| B | HOH512 |
| B | HOH513 |
| B | HOH515 |
| B | HOH519 |
| B | HOH578 |
| site_id | AC5 |
| Number of Residues | 10 |
| Details | BINDING SITE FOR RESIDUE LEH B 500 |
| Chain | Residue |
| B | VAL26 |
| B | LEU75 |
| B | VAL78 |
| B | PHE87 |
| B | ALA264 |
| B | GLU435 |
| B | THR436 |
| B | LEU437 |
| B | HEM471 |
| B | HOH731 |
| site_id | AC6 |
| Number of Residues | 7 |
| Details | BINDING SITE FOR RESIDUE MES B 490 |
| Chain | Residue |
| B | ILE366 |
| B | TRP367 |
| B | ARG375 |
| B | ARG378 |
| B | ALA384 |
| B | ILE385 |
| B | HOH558 |
Functional Information from PROSITE/UniProt
| site_id | PS00086 |
| Number of Residues | 10 |
| Details | CYTOCHROME_P450 Cytochrome P450 cysteine heme-iron ligand signature. FGnGQRACIG |
| Chain | Residue | Details |
| A | PHE393-GLY402 |
Functional Information from SwissProt/UniProt
| site_id | SWS_FT_FI1 |
| Number of Residues | 2 |
| Details | BINDING: BINDING => ECO:0000269|PubMed:15020590, ECO:0007744|PDB:1SMJ |
| Chain | Residue | Details |
| A | TYR51 | |
| B | TYR51 |
| Chain | Residue | Details |
| A | CYS400 | |
| B | CYS400 |
| site_id | SWS_FT_FI3 |
| Number of Residues | 2 |
| Details | SITE: Important for catalytic activity => ECO:0000305|PubMed:16403573, ECO:0000305|PubMed:7578081 |
| Chain | Residue | Details |
| A | THR268 | |
| B | THR268 |
Catalytic Information from CSA
| site_id | CSA1 |
| Number of Residues | 2 |
| Details | Annotated By Reference To The Literature 1akd |
| Chain | Residue | Details |
| A | THR268 | |
| A | GLU267 |
| site_id | CSA2 |
| Number of Residues | 2 |
| Details | Annotated By Reference To The Literature 1akd |
| Chain | Residue | Details |
| B | THR268 | |
| B | GLU267 |
| site_id | MCSA1 |
| Number of Residues | 3 |
| Details | M-CSA 699 |
| Chain | Residue | Details |
| A | THR268 | electrostatic stabiliser, steric role |
| A | PHE393 | electrostatic stabiliser, steric role |
| A | CYS400 | electrostatic stabiliser |
| site_id | MCSA2 |
| Number of Residues | 3 |
| Details | M-CSA 699 |
| Chain | Residue | Details |
| B | THR268 | electrostatic stabiliser, steric role |
| B | PHE393 | electrostatic stabiliser, steric role |
| B | CYS400 | electrostatic stabiliser |
