4HGH
Crystal structure of P450 BM3 5F5 heme domain variant complexed with styrene (dataset I)
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 | 28 |
| Details | BINDING SITE FOR RESIDUE HEM A 501 |
| Chain | Residue |
| A | LYS69 |
| A | THR269 |
| A | THR327 |
| A | PHE331 |
| A | PRO392 |
| A | PHE393 |
| A | GLY394 |
| A | ARG398 |
| A | ALA399 |
| A | CYS400 |
| A | ILE401 |
| A | LEU86 |
| A | GLY402 |
| A | SYN502 |
| A | HOH603 |
| A | HOH604 |
| A | HOH605 |
| A | HOH606 |
| A | HOH639 |
| A | HOH782 |
| A | HOH971 |
| A | ALA87 |
| A | TRP96 |
| A | PHE107 |
| A | ILE153 |
| A | ALA264 |
| A | GLY265 |
| A | THR268 |
| site_id | AC2 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE SYN A 502 |
| Chain | Residue |
| A | ILE263 |
| A | LEU437 |
| A | HEM501 |
| A | HOH971 |
| site_id | AC3 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE GOL A 503 |
| Chain | Residue |
| A | ASP68 |
| A | THR91 |
| A | HIS92 |
| A | TYR334 |
| A | LYS336 |
| A | HOH654 |
| site_id | AC4 |
| Number of Residues | 8 |
| Details | BINDING SITE FOR RESIDUE MES A 504 |
| Chain | Residue |
| A | ILE366 |
| A | TRP367 |
| A | ARG375 |
| A | ARG378 |
| A | ALA384 |
| A | ILE385 |
| A | PRO386 |
| A | HOH650 |
| site_id | AC5 |
| Number of Residues | 7 |
| Details | BINDING SITE FOR RESIDUE PEG A 505 |
| Chain | Residue |
| A | TYR334 |
| A | ALA335 |
| A | LYS349 |
| A | GLY350 |
| A | HOH768 |
| A | HOH1055 |
| A | HOH1113 |
| site_id | AC6 |
| Number of Residues | 7 |
| Details | BINDING SITE FOR RESIDUE GOL A 506 |
| Chain | Residue |
| A | HIS100 |
| A | GLY396 |
| A | GLN397 |
| A | ALA399 |
| A | ILE401 |
| A | HOH639 |
| A | HOH1032 |
| site_id | AC7 |
| Number of Residues | 27 |
| Details | BINDING SITE FOR RESIDUE HEM B 501 |
| Chain | Residue |
| B | LYS69 |
| B | LEU86 |
| B | ALA87 |
| B | TRP96 |
| B | PHE107 |
| B | ILE153 |
| B | ALA264 |
| B | GLY265 |
| B | THR268 |
| B | THR269 |
| B | THR327 |
| B | PHE331 |
| B | PRO392 |
| B | PHE393 |
| B | GLY394 |
| B | ARG398 |
| B | ALA399 |
| B | CYS400 |
| B | ILE401 |
| B | GLY402 |
| B | HOH604 |
| B | HOH613 |
| B | HOH630 |
| B | HOH641 |
| B | HOH661 |
| B | HOH781 |
| B | HOH891 |
| site_id | AC8 |
| Number of Residues | 3 |
| Details | BINDING SITE FOR RESIDUE SYN B 502 |
| Chain | Residue |
| B | ALA264 |
| B | ALA328 |
| B | HOH891 |
| site_id | AC9 |
| Number of Residues | 9 |
| Details | BINDING SITE FOR RESIDUE MES B 503 |
| Chain | Residue |
| B | ILE366 |
| B | TRP367 |
| B | ARG375 |
| B | GLU377 |
| B | ARG378 |
| B | ALA384 |
| B | ILE385 |
| B | PRO386 |
| B | HOH686 |
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 | 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 |
