Structure of PDB 3ejd Chain D Binding Site BS01

Receptor Information
>3ejd Chain D (length=385) Species: 1423 (Bacillus subtilis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TASSEFLKNPYSFYDTLRAVHPIYKGSFLKYPGWYVTGYEETAAILKDAR
FKVRTPLPESSTKYQDLSHVQNQMMLFQNQPDHRRLRTLASGAFTPRTTE
SYQPYIIETVHHLLDQVQGKKKMEVISDFAFPLASFVIANIIGVPEEDRE
QLKEWAASLIQTIDFTRSRKALTEGNIMAVQAMAYFKELIQKRKRHPQQD
MISMLLKGREKLTEEEAASTCILLAIAGHETTVNLISNSVLCLLQHPEQL
LKLRENPDLIGTAVEECLRYESPTQMTARVASEDIDICGVTIRQGEQVYL
LLGAANRDPSIFTNPDVFDITRSPNPHLSFGHGHHVCLGSSLARLEAQIA
INTLLQRMPSLNLADWRYRPLFGFRALEELPVTFE
Ligand information
Ligand IDZMQ
InChIInChI=1S/C27H51N2O8PS/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(31)39-21-20-28-23(30)18-19-29-26(33)25(32)27(2,3)22-37-38(34,35)36/h9-10,25,32H,4-8,11-22H2,1-3H3,(H,28,30)(H,29,33)(H2,34,35,36)/b10-9-/t25-/m1/s1
InChIKeyIKLUIZJWBLJHAQ-HAAQQRBASA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCCCCC\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO[P](O)(O)=O
CACTVS 3.385CCCCCCC=CCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O
OpenEye OEToolkits 1.7.6CCCCCCC=CCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O
OpenEye OEToolkits 1.7.6CCCCCC/C=C\CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](C(C)(C)COP(=O)(O)O)O
ACDLabs 12.01OP(=O)(OCC(C)(C)C(O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCC\C=C/CCCCCC)O
FormulaC27 H51 N2 O8 P S
NameS-[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] (9Z)-hexadec-9-enethioate
ChEMBL
DrugBank
ZINCZINC000145431302
PDB chain3ejd Chain C 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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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)		Y36 R59 P61 P63 I168 F170 R172 I233 T284 Y306
Binding residue
(residue number reindexed from 1)		Y31 R54 P56 P58 I163 F165 R167 I226 T277 Y299
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) Q161 A227 E230 T231 T232 C337 L338 G339 E346 F374
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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