Structure of PDB 7nt0 Chain BBB Binding Site BS02

Receptor Information
>7nt0 Chain BBB (length=170) Species: 7227 (Drosophila melanogaster) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QANLGRLLSRSDWGARLPKSVEHFQGPAPYVIIHHSYMPAVCYSTPDCMK
SMRDMQDFHQLERGWNDIGFSFGIGGDGMIYTGRGFNVIGAHAPKYNDKS
VGIVLIGDWRTELPPKQMLDAAKNLIAFGVFKGYIDPAYKLLGHRQVRDT
ECPGGRLFAEISSWPHFTHI
Ligand information
Ligand IDMLD
InChIInChI=1S/C37H59N7O20/c1-13(30(51)44-20(35(58)59)9-10-23(48)43-19(8-6-7-18(38)34(56)57)32(53)40-14(2)33(54)55)39-31(52)15(3)61-29-25(42-17(5)47)36-60-12-22(63-36)28(29)64-37-24(41-16(4)46)27(50)26(49)21(11-45)62-37/h13-15,18-22,24-29,36-37,45,49-50H,6-12,38H2,1-5H3,(H,39,52)(H,40,53)(H,41,46)(H,42,47)(H,43,48)(H,44,51)(H,54,55)(H,56,57)(H,58,59)/t13-,14+,15+,18+,19-,20+,21+,22+,24+,25+,26+,27+,28+,29+,36+,37-/m0/s1
InChIKeyUPFMKPIBAIPLHT-RSJSDIDPSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[C@@H](C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@H](C(=O)O)N)C(=O)N[C@H](C)C(=O)O)C(=O)O)NC(=O)[C@@H](C)O[C@@H]1[C@H]([C@@H]2OC[C@H]([C@H]1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)O2)NC(=O)C
OpenEye OEToolkits 1.5.0CC(C(=O)NC(CCC(=O)NC(CCCC(C(=O)O)N)C(=O)NC(C)C(=O)O)C(=O)O)NC(=O)C(C)OC1C(C2OCC(C1OC3C(C(C(C(O3)CO)O)O)NC(=O)C)O2)NC(=O)C
ACDLabs 10.04O=C(O)C(NC(=O)C(NC(=O)CCC(C(=O)O)NC(=O)C(NC(=O)C(OC3C(OC1OC(CO)C(O)C(O)C1NC(=O)C)C2OC(OC2)C3NC(=O)C)C)C)CCCC(C(=O)O)N)C
CACTVS 3.341C[CH](NC(=O)[CH](CCC[CH](N)C(O)=O)NC(=O)CC[CH](NC(=O)[CH](C)NC(=O)[CH](C)O[CH]1[CH](NC(C)=O)[CH]2OC[CH](O2)[CH]1O[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3NC(C)=O)C(O)=O)C(O)=O
CACTVS 3.341C[C@@H](NC(=O)[C@H](CCC[C@@H](N)C(O)=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@@H]2OC[C@@H](O2)[C@H]1O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)C(O)=O)C(O)=O
FormulaC37 H59 N7 O20
NameGLCNAC(BETA1-4)-MURNAC(1,6-ANHYDRO)-L-ALA-GAMMA-D-GLU-MESO-A2PM-D-ALA;
2-ACETAMIDO-2-DEOXY-BETA-D-GLUCOPYRANOSE(BETA1-4)-2-ACETAMIDO-1,6-ANHYDRO-3-O-[(R)-1-CARBOXYETHYL]-2-DEOXY-BETA-D-GLUCOPYRANOSE-L-ALANYL-GAMMA-D-GLUTAMYL-MESO-DIAMINOPIMELYL-D-ALANINE
ChEMBL
DrugBankDB04736
ZINCZINC000096006131
PDB chain7nt0 Chain BBB Residue 302 [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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PDB7nt0 PGRP-LB: An Inside View into the Mechanism of the Amidase Reaction.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		A4 N5 W73 N74 F78 R92 A99 H100 P102 N105 H152
Binding residue
(residue number reindexed from 1)		A2 N3 W65 N66 F70 R84 A91 H92 P94 N97 H144
Annotation score1
Enzymatic activity
Enzyme Commision number 3.5.1.28: N-acetylmuramoyl-L-alanine amidase.
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0008270 zinc ion binding
GO:0008745 N-acetylmuramoyl-L-alanine amidase activity
GO:0016787 hydrolase activity
GO:0042834 peptidoglycan binding
GO:0046872 metal ion binding
Biological Process
GO:0002814 negative regulation of biosynthetic process of antibacterial peptides active against Gram-negative bacteria
GO:0009253 peptidoglycan catabolic process
GO:0045087 innate immune response
GO:0050830 defense response to Gram-positive bacterium
GO:0061060 negative regulation of peptidoglycan recognition protein signaling pathway
Cellular Component
GO:0005576 extracellular region

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Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7nt0, PDBe:7nt0, PDBj:7nt0
PDBsum7nt0
PubMed34066955
UniProtQ8INK6|PGPLB_DROME Peptidoglycan-recognition protein LB (Gene Name=PGRP-LB)

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