Structure of PDB 8ay0 Chain C Binding Site BS01

Receptor Information
>8ay0 Chain C (length=484) Species: 1423 (Bacillus subtilis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EKVLYVNNENEPTSFDPPIGFNNVSWQPLNNIMEGLTRLGKDHEPEPAMA
EKWSVSKDNKTYTFTIRENAKWTNGDPVTAGDFEYAWKRMLDPKKGASSA
FLGYFIEGGEAYNSGKGKKDDVKVTAKDDRTLEVTLEAPQKYFLSVVSNP
AYFPVNEKVDKDNPKWFAESDTFVGNGPFKLTEWKHDDSITMEKSDTYWD
KDTVKLDKVKWAMVSDRNTDYQMFQSGELDTAYVPDQAGLYFYRFNVNME
PFQNENIRKAFAMAVDQEEIVKYVTKNNEKPAHAFVSPGFTQPDGKDFRE
AGGDLIKPNESKAKQLLEKGMKEENYNKLPAITLTYSTKPEHKKIAEAIQ
QKLKNSLGVDVKLANMEWNVFLEDQKALKFQFSQSSFLPDYADPISFLEA
FQTGNSMNRTGWANKEYDQLIKQAKNEADEKTRFSLMHQAEELLINEAPI
IPVYFYNQVHLQNEQVKGIVRHPVGYIDLKWADK
Ligand information
Ligand IDMHI
InChIInChI=1S/C15H26N4O8/c1-7(16)12(21)19-10(15(26)27)5-6-11(20)18-9(14(24)25)4-2-3-8(17)13(22)23/h7-10H,2-6,16-17H2,1H3,(H,18,20)(H,19,21)(H,22,23)(H,24,25)(H,26,27)/t7-,8+,9-,10+/m0/s1
InChIKeyFMNCPUGORYYCEM-QCLAVDOMSA-N
SMILES
SoftwareSMILES
CACTVS 3.352C[CH](N)C(=O)N[CH](CCC(=O)N[CH](CCC[CH](N)C(O)=O)C(O)=O)C(O)=O
OpenEye OEToolkits 1.6.1CC(C(=O)NC(CCC(=O)NC(CCCC(C(=O)O)N)C(=O)O)C(=O)O)N
CACTVS 3.352C[C@H](N)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H](N)C(O)=O)C(O)=O)C(O)=O
OpenEye OEToolkits 1.6.1C[C@@H](C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@H](C(=O)O)N)C(=O)O)C(=O)O)N
FormulaC15 H26 N4 O8
NameL-ALA-GAMMA-D-GLU-MESO-DIAMINOPIMELIC ACID
ChEMBLCHEMBL1738838
DrugBank
ZINCZINC000031259714
PDB chain8ay0 Chain C Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8ay0 Peptide transport in Bacillus subtilis - structure and specificity in the extracellular solute binding proteins OppA and DppE.
Resolution1.51 Å
Binding residue
(original residue number in PDB)		F41 N42 N43 R237 Q273 S422 L424 D426 R445 Y492
Binding residue
(residue number reindexed from 1)		F21 N22 N23 R217 Q237 S386 L388 D390 R409 Y456
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:1904680 peptide transmembrane transporter activity
Biological Process
GO:0015031 protein transport
GO:0015833 peptide transport
GO:0030435 sporulation resulting in formation of a cellular spore
GO:0055085 transmembrane transport
Cellular Component
GO:0005886 plasma membrane
GO:0030288 outer membrane-bounded periplasmic space
GO:0042597 periplasmic space
GO:0043190 ATP-binding cassette (ABC) transporter complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8ay0, PDBe:8ay0, PDBj:8ay0
PDBsum8ay0
PubMed36748525
UniProtP26906|DPPE_BACSU Dipeptide-binding protein DppE (Gene Name=dppE)

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