Structure of PDB 4yt3 Chain B Binding Site BS01

Receptor Information
>4yt3 Chain B (length=388) Species: 1404 (Priestia megaterium) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VIAVKEITRFKTRTEEFSPYAWCKRMLENDPVSYHEGTDTWNVFKYEDVK
RVLSDYKHFSSVRVPEKIQITESDPPDHRKRRSLLAAAFTPRSLQNWEPR
IQEIADELIGQMDGGTEIDIVASLASPLPIIVMADLMGVPSKDRLLFKKW
VDTLFLPFQEEVDKLKQVAAKEYYQYLYPIVVQKRLNPADDIISDLLKSE
VDGEMFTDDEVVRTTMLILGAGVETTSHLLANSFYSLLYDDKEVYQELHE
NLDLVPQAVEEMLRFRFNLIKLDRTVKEDNDLLGVELKEGDSVVVWMSAA
NMDEEMFEDPFTLNIHRPNNKKHLTFGNGPHFCLGAPLARLEAKIALTAF
LKKFKHIEAVPSFQLEENLTDSATGQTLTSLPLKASRM
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 chain4yt3 Chain B 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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PDB4yt3 Crystal Structure of CYP106A2 in Substrate-Free and Substrate-Bound Form.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		I88 T89 H96 R100 A243 G244 T247 F289 L294 R296 T347 F348 H353 C355 G357
Binding residue
(residue number reindexed from 1)		I70 T71 H78 R82 A221 G222 T225 F267 L272 R274 T325 F326 H331 C333 G335
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) L156 A221 E224 T225 T226 C333 L334 G335 E342 G375
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:4yt3, PDBe:4yt3, PDBj:4yt3
PDBsum4yt3
PubMed26864272
UniProtQ06069|CPXM_PRIMG Cytochrome P450(MEG) (Gene Name=cyp106A2)

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