Structure of PDB 5iki Chain A Binding Site BS01

Receptor Information
>5iki Chain A (length=383) Species: 1404 (Priestia megaterium) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VIAVKEITRFKTRTEEFSPYAWCKRMLENDPVSYHEGTDTWNVFKYEDVK
RVLSDYKHFSSVRKSVPEKIQITESDPPDHRKRRSLLAAAFTPRSLQNWE
PRIQEIADELIGQMDGGTEIDIVASLASPLPIIVMADLMGVPSKDRLLFK
KWVDTLFLPKLKQVAAKEYYQYLYPIVVQKRLNPADDIISDLLKSEVDGE
MFTDDEVVRTTMLILGAGVETTSHLLANSFYSLLYDDKEVYQELHENLDL
VPQAVEEMLRFRFNLIKLDRTVKEDNDLLGVELKEGDSVVVWMSAANMDE
EMFEDPFTLNIHRPNNKKHLTFGNGPHFCLGAPLARLEAKIALTAFLKKF
KHIEAVPSFQLEENLTDSATGQTLTSLPLKASR
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 chain5iki 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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PDB5iki Crystal Structure of CYP106A2 in Substrate-Free and Substrate-Bound Form.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		I88 T89 H96 R100 F107 A243 G244 T247 F289 L294 R296 T347 F348 H353 C355 G357 A361
Binding residue
(residue number reindexed from 1)		I72 T73 H80 R84 F91 A217 G218 T221 F263 L268 R270 T321 F322 H327 C329 G331 A335
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) L174 A243 E246 T247 T248 C355 L356 G357 E364 G397
Catalytic site (residue number reindexed from 1) L158 A217 E220 T221 T222 C329 L330 G331 E338 G371
Enzyme Commision number 1.14.15.8: steroid 15beta-monooxygenase.
1.14.99.-
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
GO:0046872 metal ion binding
Cellular Component
GO:0005737 cytoplasm

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:5iki, PDBe:5iki, PDBj:5iki
PDBsum5iki
PubMed26864272
UniProtQ06069|CPXM_PRIMG Cytochrome P450(MEG) (Gene Name=cyp106A2)

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