Structure of PDB 7p6l Chain C Binding Site BS01

Receptor Information
>7p6l Chain C (length=458) Species: 573729 (Thermothelomyces thermophilus ATCC 42464) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ETVPIPGPPGLPLVGNALAFDSELPLRTFQEFAEEYGEIYRLTLPTGTTL
VVSSQALVHELCDDKRFKKPVAAALAEVRNGVNDGLFTAREEEPNWGIAH
RILMPAFGPASIQGMFTEMHEIASQLALKWARHGPDTPIFVTDDFTRLTL
DTLALCTMNFRFNSYYHDELHPFINAMGNFLTESGARAMRPAITSIFHQA
ANRKYWEDIEVLRKTAQGVLDTRRKHPTNRKDLLSAMLDGVDAKTGQKLS
DSSIIDNLITFLIAGHETTSGLLSFAFYLLIKHQDAYRKAQEEVDRVIGK
GPIKVEHIKKLPYIAAVLRETLRLCPTIPIINRAAKQDEVIGGKYAVAKD
QRLALLLAQSHLDPAVYGETAKQFIPERMLDENFERLNREYPDCWKPFGT
GMRACIGRPFAWQEAVLVMAMLLQNFDFVLHDPYYELHYKQTLTTKPKDF
YMRAILRD
Ligand information
Ligand IDHEM
InChIInChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;
InChIKeyKABFMIBPWCXCRK-RGGAHWMASA-L
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)C=C)C(=C(C7=C2)C)C=C)C)CCC(=O)O
CACTVS 3.385CC1=C(CCC(O)=O)C2=Cc3n4[Fe]5|6|N2=C1C=c7n5c(=CC8=N|6C(=Cc4c(C)c3CCC(O)=O)C(=C8C=C)C)c(C)c7C=C
ACDLabs 12.01C=1c3c(c(c4C=C5C(=C(C=6C=C7C(=C(C8=CC=2C(=C(C=1N=2[Fe](n34)(N5=6)N78)CCC(=O)O)C)\C=C)C)\C=C)C)C)CCC(=O)O
FormulaC34 H32 Fe N4 O4
NamePROTOPORPHYRIN IX CONTAINING FE;
HEME
ChEMBL
DrugBankDB18267
ZINC
PDB chain7p6l Chain C Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB7p6l Structure of the fungal hydroxylase, CYP505A30, and rational transfer of mutation data from CYP102A1 to alter regioselectivity
Resolution2.33 Å
Binding residue
(original residue number in PDB)		K75 L92 F93 A270 G271 T274 T275 I334 I337 P403 F404 G405 R409 C411 I412 G413 A417
Binding residue
(residue number reindexed from 1)		K69 L86 F87 A264 G265 T268 T269 I328 I331 P397 F398 G399 R403 C405 I406 G407 A411
Annotation score4
Enzymatic activity
Enzyme Commision number 1.14.14.1: unspecific monooxygenase.
1.6.2.4: NADPH--hemoprotein reductase.
Gene Ontology
Molecular Function
GO:0004497 monooxygenase activity
GO:0005506 iron ion binding
GO:0016705 oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen
GO:0020037 heme binding

View graph for
Molecular Function
External links
PDB RCSB:7p6l, PDBe:7p6l, PDBj:7p6l
PDBsum7p6l
PubMed
UniProtG2QDZ3

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