Structure of PDB 3eje Chain B Binding Site BS01

Receptor Information
>3eje Chain B (length=378) 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
MLLKKLTEEEAASTCILLAIAGHETTVNLISNSVLCLLQHPEQLLKLREN
PDLIGTAVEECLRYESPTQMTARVASEDIDICGVTIRQGEQVYLLLGAAN
RDPSIFTNPDVFDITRSPNPHLSFGHGHHVCLGSSLARLEAQIAINTLLQ
RMPSLNLAWRYRPLFGFRALEELPVTFE
Ligand information
Ligand IDZMO
InChIInChI=1S/C29H55N2O8PS/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(33)41-23-22-30-25(32)20-21-31-28(35)27(34)29(2,3)24-39-40(36,37)38/h11-12,27,34H,4-10,13-24H2,1-3H3,(H,30,32)(H,31,35)(H2,36,37,38)/b12-11-/t27-/m1/s1
InChIKeyAINKKKUPSQZPIP-FRSJXWKWSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCCCCCCCC=CCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O
ACDLabs 12.01OP(=O)(OCC(C)(C)C(O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCC\C=C/CCCCCCCC)O
OpenEye OEToolkits 1.7.6CCCCCCCC/C=C\CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](C(C)(C)COP(=O)(O)O)O
CACTVS 3.385CCCCCCCC\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO[P](O)(O)=O
OpenEye OEToolkits 1.7.6CCCCCCCCC=CCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O
FormulaC29 H55 N2 O8 P S
NameS-[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] (9Z)-octadec-9-enethioate
ChEMBL
DrugBank
ZINCZINC000584905717
PDB chain3eje Chain A Residue 99 [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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PDB3eje 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)		Y36 R59 T60 P61 L62 P63 I168 F170 R172 I233 A234 T281 M283 T284 Q304 Y306
Binding residue
(residue number reindexed from 1)		Y28 R51 T52 P53 L54 P55 I160 F162 R164 I220 A221 T268 M270 T271 Q291 Y293
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 A221 E224 T225 T226 C331 L332 G333 E340 F367
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:3eje, PDBe:3eje, PDBj:3eje
PDBsum3eje
PubMed18838690
UniProtP53554|BIOI_BACSU Biotin biosynthesis cytochrome P450 (Gene Name=bioI)

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