Structure of PDB 8b0p Chain A Binding Site BS02

Receptor Information
>8b0p Chain A (length=505) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ASLIERQRIRLLLALLFGACGTLAFSPYDVWPAAIISLMGLQALTFNRRP
LQSAAIGFCWGFGLFGSGINWVYVSIATFGGMPGPVNIFLVVLLAAYLSL
YTGLFAGVLSRLWPKTTWLRVAIAAPALWQVTEFLRGWVLTGFPWLQFGY
SQIDGPLKGLAPIMGVEAINFLLMMVSGLLALALVKRNWRPLVVAVVLFA
LPFPLRYIQWFTPQPEKTIQVSMVQGDIPQSLKWDEGQLLNTLKIYYNAT
APLMGKSSLIIWPESAITDLEINQQPFLKALDGELRDKGSSLVTGIVDAR
LNKQNRYDTYNTIITLGKGAPYSYESADRYNKNHLVPFGEFVPLESILRP
LAPFFDLPMSSFSRGPYIQPPLSANGIELTAAIAYEIILGEQVRDNFRPD
TDYLLTISNDAWFGKSIGPWQHFQMARMRALELARPLLRSTNNGITAVIG
PQGEIQAMIPQFTREVLTTNVTPTTGLTPYARTGNWPLWVLTALFGFAAV
LMSLR
Ligand information
Ligand IDIG7
InChIInChI=1S/C54H104N2O6S/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-51(57)56-50(54(55)60)48-63-47-49(62-53(59)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)46-61-52(58)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h49-50H,4-48H2,1-3H3,(H2,55,60)(H,56,57)/t49-,50+/m0/s1
InChIKeyYHUVNRUCZVBSAB-LOYCUKJKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCCCCC(=O)NC(CSCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)C(=O)N
CACTVS 3.385CCCCCCCCCCCCCCCC(=O)N[C@H](CSC[C@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)C(N)=O
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCCCCC(=O)N[C@H](CSC[C@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)C(=O)N
CACTVS 3.385CCCCCCCCCCCCCCCC(=O)N[CH](CSC[CH](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)C(N)=O
FormulaC54 H104 N2 O6 S
Name[(2~{S})-3-[(2~{S})-3-azanyl-2-(hexadecanoylamino)-3-oxidanylidene-propyl]sulfanyl-2-hexadecanoyloxy-propyl] hexadecanoate
ChEMBL
DrugBank
ZINC
PDB chain8b0p Chain B Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8b0p Structure snapshots reveal the mechanism of a bacterial membrane lipoprotein N -acyltransferase.
Resolution2.86 Å
Binding residue
(original residue number in PDB)		W74 S78 L93 L97 Y100 L143 F146 E267 V339 G342 E343 F358 A387 W415
Binding residue
(residue number reindexed from 1)		W71 S75 L90 L94 Y97 L140 F143 E264 V336 G339 E340 F355 A384 W412
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

View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8b0p, PDBe:8b0p, PDBj:8b0p
PDBsum8b0p
PubMed37390210
UniProtP23930|LNT_ECOLI Apolipoprotein N-acyltransferase (Gene Name=lnt)

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