6JS8
Structure of the CYP102A1 Haem Domain with N-Dehydroabietoyl-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 | 28 |
| Details | binding site for residue HEM A 501 |
| Chain | Residue |
| A | LYS69 |
| A | THR327 |
| A | ALA328 |
| A | PHE331 |
| A | PRO392 |
| A | PHE393 |
| A | GLY394 |
| A | ARG398 |
| A | ALA399 |
| A | CYS400 |
| A | ILE401 |
| A | LEU86 |
| A | GLY402 |
| A | PHE405 |
| A | DMS502 |
| A | HOH644 |
| A | HOH648 |
| A | HOH697 |
| A | HOH736 |
| A | HOH766 |
| A | HOH788 |
| A | PHE87 |
| A | TRP96 |
| A | ILE153 |
| A | ALA264 |
| A | THR268 |
| A | THR269 |
| A | LEU322 |
| site_id | AC2 |
| Number of Residues | 4 |
| Details | binding site for residue DMS A 502 |
| Chain | Residue |
| A | PHE87 |
| A | ALA264 |
| A | THR268 |
| A | HEM501 |
| site_id | AC3 |
| Number of Residues | 13 |
| Details | binding site for residue C5R A 503 |
| Chain | Residue |
| A | LEU20 |
| A | VAL26 |
| A | LEU29 |
| A | ARG47 |
| A | TYR51 |
| A | SER72 |
| A | GLN73 |
| A | ALA74 |
| A | LEU75 |
| A | PHE87 |
| A | LEU188 |
| A | LEU437 |
| A | HOH636 |
| site_id | AC4 |
| Number of Residues | 5 |
| Details | binding site for residue GOL A 504 |
| Chain | Residue |
| A | HIS100 |
| A | GLY396 |
| A | GLN397 |
| A | ALA399 |
| A | HOH644 |
| site_id | AC5 |
| Number of Residues | 6 |
| Details | binding site for residue GOL A 505 |
| Chain | Residue |
| A | ASP68 |
| A | THR91 |
| A | HIS92 |
| A | TYR334 |
| A | LYS336 |
| A | HOH609 |
| site_id | AC6 |
| Number of Residues | 4 |
| Details | binding site for residue GOL A 506 |
| Chain | Residue |
| A | GLN128 |
| A | ARG132 |
| B | ASP121 |
| B | ARG161 |
| site_id | AC7 |
| Number of Residues | 8 |
| Details | binding site for residue GOL A 507 |
| Chain | Residue |
| A | TRP130 |
| A | LEU133 |
| A | ASN134 |
| A | ALA135 |
| A | ALA448 |
| A | LYS449 |
| A | SER450 |
| A | HOH602 |
| site_id | AC8 |
| Number of Residues | 6 |
| Details | binding site for residue GOL A 508 |
| Chain | Residue |
| A | LYS391 |
| A | GLY394 |
| A | ASN395 |
| A | GLY396 |
| A | GLN403 |
| A | HOH700 |
| site_id | AC9 |
| Number of Residues | 8 |
| Details | binding site for residue GOL A 509 |
| Chain | Residue |
| A | ARG47 |
| A | ASN70 |
| A | LEU71 |
| A | SER72 |
| A | GLN73 |
| A | LYS76 |
| A | GLU352 |
| A | HOH730 |
| site_id | AD1 |
| Number of Residues | 6 |
| Details | binding site for residue GOL A 510 |
| Chain | Residue |
| A | THR22 |
| A | LYS24 |
| A | GLN27 |
| A | ALA28 |
| A | LYS31 |
| A | HOH604 |
| site_id | AD2 |
| Number of Residues | 3 |
| Details | binding site for residue GOL A 511 |
| Chain | Residue |
| A | GLU137 |
| A | HIS138 |
| A | HOH805 |
| site_id | AD3 |
| Number of Residues | 5 |
| Details | binding site for residue GOL A 512 |
| Chain | Residue |
| A | ILE366 |
| A | ARG378 |
| A | ASN381 |
| A | HOH647 |
| A | HOH693 |
| site_id | AD4 |
| Number of Residues | 28 |
| Details | binding site for residue HEM B 501 |
| Chain | Residue |
| 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 | DMS502 |
| B | HOH639 |
| B | HOH676 |
| B | HOH694 |
| B | HOH711 |
| B | HOH760 |
| B | HOH789 |
| B | LYS69 |
| B | LEU86 |
| B | PHE87 |
| site_id | AD5 |
| Number of Residues | 4 |
| Details | binding site for residue DMS B 502 |
| Chain | Residue |
| B | PHE87 |
| B | ALA264 |
| B | THR268 |
| B | HEM501 |
| site_id | AD6 |
| Number of Residues | 14 |
| Details | binding site for residue C5R B 503 |
| Chain | Residue |
| B | LEU20 |
| B | PRO25 |
| B | VAL26 |
| B | LEU29 |
| B | ARG47 |
| B | TYR51 |
| B | SER72 |
| B | GLN73 |
| B | ALA74 |
| B | LEU75 |
| B | PHE87 |
| B | LEU188 |
| B | MET354 |
| B | LEU437 |
| site_id | AD7 |
| Number of Residues | 7 |
| Details | binding site for residue GOL B 504 |
| Chain | Residue |
| B | LYS391 |
| B | GLY394 |
| B | ASN395 |
| B | GLY396 |
| B | GLN403 |
| B | HOH678 |
| B | HOH775 |
| site_id | AD8 |
| Number of Residues | 4 |
| Details | binding site for residue GOL B 505 |
| Chain | Residue |
| B | THR91 |
| B | LYS97 |
| B | GLN397 |
| B | GOL509 |
| site_id | AD9 |
| Number of Residues | 4 |
| Details | binding site for residue GOL B 506 |
| Chain | Residue |
| B | HIS285 |
| B | GLN288 |
| B | LYS289 |
| B | HOH707 |
| site_id | AE1 |
| Number of Residues | 8 |
| Details | binding site for residue GOL B 507 |
| Chain | Residue |
| B | HIS100 |
| B | LEU104 |
| B | GLN397 |
| B | ALA399 |
| B | CYS400 |
| B | ILE401 |
| B | HOH676 |
| B | HOH703 |
| site_id | AE2 |
| Number of Residues | 4 |
| Details | binding site for residue GOL B 508 |
| Chain | Residue |
| B | ILE366 |
| B | ARG378 |
| B | PRO386 |
| B | HOH747 |
| site_id | AE3 |
| Number of Residues | 5 |
| Details | binding site for residue GOL B 509 |
| Chain | Residue |
| B | ASP68 |
| B | HIS92 |
| B | LYS336 |
| B | GOL505 |
| B | HOH603 |
| site_id | AE4 |
| Number of Residues | 8 |
| Details | binding site for residue GOL B 510 |
| Chain | Residue |
| B | TRP130 |
| B | LEU133 |
| B | ASN134 |
| B | ALA135 |
| B | ALA448 |
| B | LYS449 |
| B | SER450 |
| B | HOH601 |
| site_id | AE5 |
| Number of Residues | 1 |
| Details | binding site for residue GOL B 511 |
| Chain | Residue |
| B | LYS9 |
| site_id | AE6 |
| Number of Residues | 5 |
| Details | binding site for residue GOL B 512 |
| Chain | Residue |
| B | GLN288 |
| B | ALA291 |
| B | GLU292 |
| B | ASP422 |
| B | LYS451 |
| site_id | AE7 |
| Number of Residues | 3 |
| Details | binding site for residue GOL B 513 |
| Chain | Residue |
| B | ARG79 |
| B | GLY83 |
| B | TYR256 |
| site_id | AE8 |
| Number of Residues | 4 |
| Details | binding site for residue GOL B 514 |
| Chain | Residue |
| A | ASP121 |
| A | ARG161 |
| B | GLN128 |
| B | ARG132 |
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 |
