Structure of PDB 5m0p Chain A Binding Site BS01

Receptor Information
>5m0p Chain A (length=424) Species: 946435 (Jeotgalicoccus sp. ATCC 8456) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HHMATLKRDKGLDNTLKVLKQGYLYTTNQRNRLNTSVFQTKALGGKPFVV
VTGKEGAEMFYNNDVVQREGMLPKRIVNTLAGKGAIHTVDGKKHVDRKAL
FMSLMTEGNLNYVRELTRTLWHANTQRMESMDEVNIYRESIVLLTKVGTR
WAGVQAPPEDIERIATDMDIMIDSFRALGGAFKGYKASKEARRRVEDWLE
EQIIETRKGNIHPPEGTALYEFAHWEDYLGNPMDSRTCAIDLMNTFRPLI
AINRFVSFGLHAMNENPITREKIKSEPDYAYKFAQEVRRYYPFVPFLPGK
AKVDIDFQGVTIPAGVGLALDVYGTTHDESLWDDPNEFRPERFETWDGSP
FDLIPQGGGDYWTNHRCAGEWITVIIMEETMKYFAEKITYDVPEQDLEVD
LNSIPGYVKSGFVIKNVREVVDRT
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 chain5m0p Chain A 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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PDB5m0p Catalytic Determinants of Alkene Production by the Cytochrome P450 Peroxygenase OleTJE.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		Y59 R66 H85 H92 K96 F99 T243 P246 L247 I250 V292 L295 Q354 H363 C365 G367 T371
Binding residue
(residue number reindexed from 1)		Y61 R68 H87 H94 K98 F101 T245 P248 L249 I252 V294 L297 Q356 H365 C367 G369 T373
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004497 monooxygenase activity
GO:0005506 iron ion binding
GO:0016491 oxidoreductase activity
GO:0016705 oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen
GO:0020037 heme binding
GO:0046872 metal ion binding
Biological Process
GO:0016125 sterol metabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:5m0p, PDBe:5m0p, PDBj:5m0p
PDBsum5m0p
PubMed28053093
UniProtE9NSU2

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