6L1B
Crystal Structure of P450BM3 with N-(3-cyclopentylpropanoyl)-L-pipecolyl-L-phenylalanine
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 | LEU322 |
| A | THR327 |
| A | PHE331 |
| A | PRO392 |
| A | PHE393 |
| A | GLY394 |
| A | ARG398 |
| A | ALA399 |
| A | CYS400 |
| A | ILE401 |
| A | LEU75 |
| A | GLY402 |
| A | ALA406 |
| A | DMS502 |
| A | HOH630 |
| A | HOH703 |
| A | HOH704 |
| A | HOH710 |
| A | HOH748 |
| A | HOH750 |
| A | LEU86 |
| A | PHE87 |
| A | TRP96 |
| A | ILE153 |
| A | ALA264 |
| A | THR268 |
| A | THR269 |
| 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 | 7 |
| Details | binding site for residue GOL A 503 |
| Chain | Residue |
| A | ARG47 |
| A | ASN70 |
| A | LEU71 |
| A | GLN73 |
| A | LYS76 |
| A | GLU352 |
| A | HOH613 |
| site_id | AC4 |
| Number of Residues | 5 |
| Details | binding site for residue GOL A 504 |
| Chain | Residue |
| A | ASP68 |
| A | THR91 |
| A | TYR334 |
| A | LYS336 |
| A | HOH672 |
| site_id | AC5 |
| Number of Residues | 5 |
| Details | binding site for residue GOL A 505 |
| Chain | Residue |
| A | LYS391 |
| A | GLY394 |
| A | ASN395 |
| A | GLY396 |
| A | GLN403 |
| site_id | AC6 |
| Number of Residues | 4 |
| Details | binding site for residue GOL A 506 |
| Chain | Residue |
| A | LYS241 |
| A | PHE423 |
| A | HOH638 |
| A | HOH818 |
| site_id | AC7 |
| Number of Residues | 5 |
| Details | binding site for residue GOL A 507 |
| Chain | Residue |
| A | HIS285 |
| A | GLN288 |
| A | LYS289 |
| A | HOH602 |
| A | HOH800 |
| site_id | AC8 |
| Number of Residues | 15 |
| Details | binding site for residue YIC A 508 |
| Chain | Residue |
| A | LEU20 |
| A | VAL26 |
| A | LEU29 |
| A | PHE42 |
| A | ARG47 |
| A | TYR51 |
| A | SER72 |
| A | GLN73 |
| A | ALA74 |
| A | PHE87 |
| A | LEU188 |
| A | ALA328 |
| A | PRO329 |
| A | ALA330 |
| A | HOH696 |
| site_id | AC9 |
| Number of Residues | 28 |
| Details | binding site for residue HEM B 501 |
| Chain | Residue |
| B | HOH760 |
| B | HOH776 |
| B | LYS69 |
| B | LEU75 |
| B | LEU86 |
| B | PHE87 |
| B | TRP96 |
| B | PHE107 |
| B | ALA264 |
| 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 | ALA406 |
| B | DMS502 |
| B | HOH629 |
| B | HOH635 |
| B | HOH676 |
| B | HOH692 |
| site_id | AD1 |
| Number of Residues | 4 |
| Details | binding site for residue DMS B 502 |
| Chain | Residue |
| B | PHE87 |
| B | ALA264 |
| B | THR268 |
| B | HEM501 |
| site_id | AD2 |
| Number of Residues | 6 |
| Details | binding site for residue GOL B 503 |
| Chain | Residue |
| B | HIS100 |
| B | LEU104 |
| B | GLY396 |
| B | GLN397 |
| B | ALA399 |
| B | HOH635 |
| site_id | AD3 |
| Number of Residues | 4 |
| Details | binding site for residue GOL B 504 |
| Chain | Residue |
| B | ASP68 |
| B | HIS92 |
| B | LYS336 |
| B | HOH674 |
| site_id | AD4 |
| Number of Residues | 4 |
| Details | binding site for residue GOL B 505 |
| Chain | Residue |
| B | ILE366 |
| B | ARG378 |
| B | ALA384 |
| B | HOH752 |
| site_id | AD5 |
| Number of Residues | 8 |
| Details | binding site for residue GOL B 506 |
| Chain | Residue |
| B | TRP130 |
| B | LEU133 |
| B | ASN134 |
| B | ALA135 |
| B | ALA448 |
| B | LYS449 |
| B | SER450 |
| B | HOH616 |
| site_id | AD6 |
| Number of Residues | 12 |
| Details | binding site for residue YIC B 507 |
| Chain | Residue |
| B | LEU20 |
| B | VAL26 |
| B | LEU29 |
| B | ARG47 |
| B | TYR51 |
| B | SER72 |
| B | GLN73 |
| B | ALA74 |
| B | ALA328 |
| B | ALA330 |
| B | LEU437 |
| B | HOH742 |
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 site: {"evidences":[{"source":"PubMed","id":"15020590","evidenceCode":"ECO:0000269"},{"source":"PDB","id":"1SMJ","evidenceCode":"ECO:0007744"}]} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI2 |
| Number of Residues | 2 |
| Details | Binding site: {"description":"axial binding residue","evidences":[{"source":"PubMed","id":"10051560","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"11695889","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"11695892","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"14653735","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"15020590","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"15299332","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"16403573","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"17077084","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"17429965","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"17868686","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"18004886","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"18298086","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"18619466","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"18721129","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"19492389","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"20180779","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"20947800","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"21110374","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"21875028","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"7578081","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"8342039","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"9033595","evidenceCode":"ECO:0000269"},{"source":"PDB","id":"1BU7","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1BVY","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1FAG","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1FAH","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1JME","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1JPZ","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1P0V","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1P0W","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1P0X","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1SMI","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1SMJ","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1YQO","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1YQP","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1ZO4","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1ZO9","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1ZOA","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"2BMH","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"2HPD","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"2IJ2","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"2IJ3","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"2IJ4","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"2J1M","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"2J4S","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"2UWH","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3BEN","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3CBD","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3EKB","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3EKD","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3EKF","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3HF2","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3KX3","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3KX4","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3KX5","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3M4V","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3NPL","evidenceCode":"ECO:0007744"}]} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI3 |
| Number of Residues | 2 |
| Details | Site: {"description":"Important for catalytic activity","evidences":[{"source":"PubMed","id":"16403573","evidenceCode":"ECO:0000305"},{"source":"PubMed","id":"7578081","evidenceCode":"ECO:0000305"}]} |
| Chain | Residue | Details |
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 |
