6JLV
Near-Atomic Resolution Structure of the CYP102A1 Haem Domain with N-Abietoyl-L-Tryptophan
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 | 29 |
| Details | binding site for residue HEM A 501 |
| Chain | Residue |
| A | LYS69 |
| A | THR269 |
| A | LEU322 |
| A | THR327 |
| A | PHE331 |
| A | PRO392 |
| A | PHE393 |
| A | GLY394 |
| A | ARG398 |
| A | ALA399 |
| A | CYS400 |
| A | LEU75 |
| A | ILE401 |
| A | GLY402 |
| A | PHE405 |
| A | HOH659 |
| A | HOH684 |
| A | HOH712 |
| A | HOH732 |
| A | HOH771 |
| A | HOH826 |
| A | HOH884 |
| A | LEU86 |
| A | PHE87 |
| A | TRP96 |
| A | ILE153 |
| A | ALA264 |
| A | GLY265 |
| A | THR268 |
| site_id | AC2 |
| Number of Residues | 16 |
| Details | binding site for residue WAA A 502 |
| Chain | Residue |
| A | LEU20 |
| A | VAL26 |
| A | ARG47 |
| A | TYR51 |
| A | SER72 |
| A | GLN73 |
| A | ALA74 |
| A | LEU75 |
| A | PHE87 |
| A | MET185 |
| A | LEU188 |
| A | MET354 |
| A | LEU437 |
| A | HOH691 |
| A | HOH829 |
| A | HOH1067 |
| site_id | AC3 |
| Number of Residues | 5 |
| Details | binding site for residue GOL A 503 |
| Chain | Residue |
| A | GLN73 |
| A | LYS76 |
| A | ASP80 |
| A | HOH774 |
| A | HOH962 |
| site_id | AC4 |
| Number of Residues | 6 |
| Details | binding site for residue GOL A 504 |
| Chain | Residue |
| A | ILE366 |
| A | ARG378 |
| A | ASN381 |
| A | HOH644 |
| A | HOH770 |
| A | HOH895 |
| site_id | AC5 |
| Number of Residues | 2 |
| Details | binding site for residue GOL A 505 |
| Chain | Residue |
| A | PRO382 |
| A | HOH685 |
| site_id | AC6 |
| Number of Residues | 4 |
| Details | binding site for residue GOL A 506 |
| Chain | Residue |
| A | THR91 |
| A | LYS97 |
| A | GLN397 |
| A | TRS514 |
| site_id | AC7 |
| Number of Residues | 5 |
| Details | binding site for residue GOL A 507 |
| Chain | Residue |
| A | ASP63 |
| A | GLN387 |
| A | HOH604 |
| A | HOH662 |
| A | HOH902 |
| site_id | AC8 |
| Number of Residues | 3 |
| Details | binding site for residue GOL A 508 |
| Chain | Residue |
| A | ASN70 |
| A | TYR334 |
| A | HOH673 |
| site_id | AC9 |
| Number of Residues | 4 |
| Details | binding site for residue GOL A 509 |
| Chain | Residue |
| A | GLN27 |
| A | HOH613 |
| A | HOH653 |
| A | HOH942 |
| site_id | AD1 |
| Number of Residues | 7 |
| Details | binding site for residue GOL A 510 |
| Chain | Residue |
| A | ASN101 |
| A | ILE102 |
| A | PRO105 |
| A | GLY240 |
| A | LYS241 |
| A | HOH610 |
| A | HOH783 |
| site_id | AD2 |
| Number of Residues | 11 |
| Details | binding site for residue GOL A 511 |
| Chain | Residue |
| A | TRP130 |
| A | GLU131 |
| A | LEU133 |
| A | ASN134 |
| A | ALA135 |
| A | ALA448 |
| A | LYS449 |
| A | SER450 |
| A | HOH609 |
| A | HOH636 |
| A | HOH782 |
| site_id | AD3 |
| Number of Residues | 6 |
| Details | binding site for residue GOL A 512 |
| Chain | Residue |
| A | GLN128 |
| A | GLU131 |
| A | ARG132 |
| A | HOH953 |
| B | ASP121 |
| B | ARG161 |
| site_id | AD4 |
| Number of Residues | 3 |
| Details | binding site for residue GOL A 513 |
| Chain | Residue |
| A | HOH603 |
| A | HOH952 |
| A | LYS9 |
| site_id | AD5 |
| Number of Residues | 8 |
| Details | binding site for residue TRS A 514 |
| Chain | Residue |
| A | ASP68 |
| A | THR91 |
| A | HIS92 |
| A | TYR334 |
| A | LYS336 |
| A | GOL506 |
| A | HOH655 |
| A | HOH928 |
| site_id | AD6 |
| Number of Residues | 3 |
| Details | binding site for residue MG A 515 |
| Chain | Residue |
| A | ASP23 |
| A | HOH621 |
| A | HOH891 |
| site_id | AD7 |
| Number of Residues | 28 |
| Details | binding site for residue HEM B 501 |
| Chain | Residue |
| B | LYS69 |
| B | LEU86 |
| B | PHE87 |
| B | TRP96 |
| B | ILE153 |
| B | ALA264 |
| B | GLY265 |
| B | THR268 |
| B | THR269 |
| B | LEU322 |
| B | THR327 |
| B | PHE331 |
| B | PRO392 |
| B | PHE393 |
| B | GLY394 |
| B | ARG398 |
| B | ALA399 |
| B | CYS400 |
| B | ILE401 |
| B | GLY402 |
| B | PHE405 |
| B | HOH624 |
| B | HOH652 |
| B | HOH681 |
| B | HOH702 |
| B | HOH747 |
| B | HOH765 |
| B | HOH871 |
| site_id | AD8 |
| Number of Residues | 15 |
| Details | binding site for residue WAA B 502 |
| Chain | Residue |
| B | LEU20 |
| B | PRO25 |
| B | VAL26 |
| B | LEU29 |
| B | ARG47 |
| B | TYR51 |
| B | SER72 |
| B | GLN73 |
| B | ALA74 |
| B | PHE87 |
| B | MET185 |
| B | LEU188 |
| B | MET354 |
| B | LEU437 |
| B | HOH655 |
| site_id | AD9 |
| Number of Residues | 6 |
| Details | binding site for residue GOL B 503 |
| Chain | Residue |
| A | ASP121 |
| A | ARG161 |
| B | GLN128 |
| B | GLU131 |
| B | ARG132 |
| B | HOH817 |
| site_id | AE1 |
| Number of Residues | 4 |
| Details | binding site for residue GOL B 504 |
| Chain | Residue |
| B | ILE366 |
| B | ARG378 |
| B | ILE385 |
| B | PRO386 |
| site_id | AE2 |
| Number of Residues | 11 |
| Details | binding site for residue GOL B 505 |
| Chain | Residue |
| B | LYS391 |
| B | PHE393 |
| B | GLY394 |
| B | ASN395 |
| B | GLY396 |
| B | ALA399 |
| B | GLN403 |
| B | HOH643 |
| B | HOH663 |
| B | HOH758 |
| B | HOH857 |
| site_id | AE3 |
| Number of Residues | 2 |
| Details | binding site for residue GOL B 506 |
| Chain | Residue |
| B | GLU137 |
| B | HIS138 |
| site_id | AE4 |
| Number of Residues | 5 |
| Details | binding site for residue GOL B 507 |
| Chain | Residue |
| B | HIS285 |
| B | GLN288 |
| B | LYS289 |
| B | HOH673 |
| B | HOH911 |
| site_id | AE5 |
| Number of Residues | 7 |
| Details | binding site for residue GOL B 508 |
| Chain | Residue |
| B | VAL281 |
| B | LEU287 |
| B | PHE423 |
| B | GLU424 |
| B | ASP425 |
| B | HOH634 |
| B | HOH664 |
| site_id | AE6 |
| Number of Residues | 2 |
| Details | binding site for residue GOL B 509 |
| Chain | Residue |
| B | ILE385 |
| B | HOH630 |
| site_id | AE7 |
| Number of Residues | 9 |
| Details | binding site for residue GOL B 510 |
| Chain | Residue |
| B | ASP68 |
| B | THR91 |
| B | HIS92 |
| B | TYR334 |
| B | LYS336 |
| B | GOL511 |
| B | HOH602 |
| B | HOH603 |
| B | HOH939 |
| site_id | AE8 |
| Number of Residues | 7 |
| Details | binding site for residue GOL B 511 |
| Chain | Residue |
| B | THR91 |
| B | TRP96 |
| B | LYS97 |
| B | GLN397 |
| B | GOL510 |
| B | HOH602 |
| B | HOH651 |
| site_id | AE9 |
| Number of Residues | 8 |
| Details | binding site for residue TRS B 512 |
| Chain | Residue |
| B | TRP130 |
| B | GLU131 |
| B | LEU133 |
| B | ASN134 |
| B | ALA135 |
| B | ALA448 |
| B | SER450 |
| B | HOH867 |
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 |
