Structure of PDB 3ejd Chain B Binding Site BS02

Receptor Information
>3ejd Chain B (length=382) Species: 1423 (Bacillus subtilis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SEFLKNPYSFYDTLRAVHPIYKGSFLKYPGWYVTGYEETAAILKDARFKV
RTPLPESSTKYQDLSHVQNQMMLFQNQPDHRRLRTLASGAFTPRTTESYQ
PYIIETVHHLLDQVQGKKKMEVISDFAFPLASFVIANIIGVPEEDREQLK
EWAASLIQTIDFTRSRKALTEGNIMAVQAMAYFKELIQKRKRHPQQDMIS
MLLKGDKLTEEEAASTCILLAIAGHETTVNLISNSVLCLLQHPEQLLKLR
ENPDLIGTAVEECLRYESPTQMTARVASEDIDICGVTIRQGEQVYLLLGA
ANRDPSIFTNPDVFDITRSPNPHLSFGHGHHVCLGSSLARLEAQIAINTL
LQRMPSLNLADEWRYRPLFGFRALEELPVTFE
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 chain3ejd Chain B Residue 405 [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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PDB3ejd Structural insights from a P450 Carrier Protein complex reveal how specificity is achieved in the P450(BioI) ACP complex.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		M80 L81 H88 R92 L231 A234 T238 T239 P280 T281 T284 R286 S336 F337 H342 C344
Binding residue
(residue number reindexed from 1)		M72 L73 H80 R84 L220 A223 T227 T228 P269 T270 T273 R275 S325 F326 H331 C333
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Q166 A234 E237 T238 T239 C344 L345 G346 E353 F383
Catalytic site (residue number reindexed from 1) Q158 A223 E226 T227 T228 C333 L334 G335 E342 F371
Enzyme Commision number 1.14.14.46: pimeloyl-[acyl-carrier protein] synthase.
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
Biological Process
GO:0009102 biotin biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3ejd, PDBe:3ejd, PDBj:3ejd
PDBsum3ejd
PubMed18838690
UniProtP53554|BIOI_BACSU Biotin biosynthesis cytochrome P450 (Gene Name=bioI)

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