Structure of PDB 8aq4 Chain A Binding Site BS01

Receptor Information
>8aq4 Chain A (length=509) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MAFASLIERQRIRLLLALLFGACGTLAFSPYDVWPAAIISLMGLQALTFN
RRPLQSAAIGFCWGFGLFGSGINWVYVSIATFGGMPGPVNIFLVVLLAAY
LSLYTGLFAGVLSRLWPKTTWLRVAIAAPALWQVTEFLRGWVLTGFPWLQ
FGYSQIDGPLKGLAPIMGVEAINFLLMMVSGLLALALVKRNWRPLVVAVV
LFALPFPLRYIQWFTPQPEKTIQVSMVQGDIPQSLKWDEGQLLNTLKIYY
NATAPLMGKSSLIIWPESAITDLEINQQPFLKALDGELRDKGSSLVTGIV
DARLNKQNRYDTYNTIITLGKGAPYSYESADRYNKNHLVPFGEFVPLESI
LRPLAPFFDLPMSSFSRGPYIQPPLSANGIELTAAICYEIILGEQVRDNF
RPDTDYLLTISNDAWFGKSIGPWQHFQMARMRALELARPLLRSTNNGITA
VIGPQGEIQAMIPQFTREVLTTNVTPTTGLTPYARTGNWPLWVLTALFGF
AAVLMSLRQ
Ligand information
Ligand ID6OU
InChIInChI=1S/C39H76NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,37H,3-16,19-36,40H2,1-2H3,(H,43,44)/b18-17-/t37-/m1/s1
InChIKeyFHQVHHIBKUMWTI-OTMQOFQLSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)OCCN)OC(=O)CCCCCCC\C=C/CCCCCCCC
OpenEye OEToolkits 2.0.6CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\CCCCCCCC
CACTVS 3.385CCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OCCN)OC(=O)CCCCCCCC=CCCCCCCCC
OpenEye OEToolkits 2.0.6CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCCCCCCCC
FormulaC39 H76 N O8 P
Name[(2~{R})-1-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-3-hexadecanoyloxy-propan-2-yl] (~{Z})-octadec-9-enoate
ChEMBL
DrugBank
ZINCZINC000008437520
PDB chain8aq4 Chain A Residue 606 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8aq4 Structure snapshots reveal the mechanism of a bacterial membrane lipoprotein N -acyltransferase.
Resolution2.62 Å
Binding residue
(original residue number in PDB)		A22 S29 P30 Y31 D32 K418 W423 F426 Q427 R430
Binding residue
(residue number reindexed from 1)		A22 S29 P30 Y31 D32 K418 W423 F426 Q427 R430
Annotation score1
Enzymatic activity
Enzyme Commision number 2.3.1.269: apolipoprotein N-acyltransferase.
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0016410 N-acyltransferase activity
GO:0016746 acyltransferase activity
Biological Process
GO:0042158 lipoprotein biosynthetic process
Cellular Component
GO:0005886 plasma membrane
GO:0016020 membrane
GO:0030288 outer membrane-bounded periplasmic space

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8aq4, PDBe:8aq4, PDBj:8aq4
PDBsum8aq4
PubMed37390210
UniProtP23930|LNT_ECOLI Apolipoprotein N-acyltransferase (Gene Name=lnt)

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