Structure of PDB 9biu Chain A Binding Site BS01

Receptor Information
>9biu Chain A (length=472) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FGSSYPVSIAFIVVNEFCERFSYYGMKAVLTLYFLYFLHWNEDTSTSVYH
AFSSLCYFTPILGAAIADSWLGKFKTIIYLSLVYVLGHVFKSLGAIPILG
GKMLHTILSLVGLSLIALGTGGIKPCVAAFGGDQFEEEHAEARTRYFSVF
YLAINAGSLISTFITPMLRGDVKCFGQDCYALAFGVPGLLMVLALVVFAM
GSKMYRKPPPEGNIVAQVIKCIWFALCNRFRNRSGDLPKRQHWLDWAAEK
YPKHLIADVKALTRVLFLYIPLPMFWALLDQQGSRWTLQANKMNGDLGFF
VLQPDQMQVLNPFLVLIFIPLFDLVIYRLISKCRINFSSLRKMAVGMILA
CLAFAVAALVETKINGMIHPEDIPVNKLSIAWQLPQYVLVTAAEVMFSVT
GLEFSYSQAPSSMKSVLQAAWLLTVAVGNIIVLVVAQFSGLAQWAEFVLF
SCLLLVVCLIFSVMAYYYVPLK
Ligand information
Ligand IDCXN
InChIInChI=1S/C19H18ClN3O5S/c1-8-11(12(22-28-8)9-6-4-5-7-10(9)20)15(24)21-13-16(25)23-14(18(26)27)19(2,3)29-17(13)23/h4-7,13-14,17H,1-3H3,(H,21,24)(H,26,27)/t13-,14+,17-/m1/s1
InChIKeyLQOLIRLGBULYKD-JKIFEVAISA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1c(c(no1)c2ccccc2Cl)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)O
OpenEye OEToolkits 1.5.0Cc1c(c(no1)c2ccccc2Cl)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O
CACTVS 3.341Cc1onc(c2ccccc2Cl)c1C(=O)N[CH]3[CH]4SC(C)(C)[CH](N4C3=O)C(O)=O
ACDLabs 10.04O=C(O)C3N4C(=O)C(NC(=O)c2c(onc2c1ccccc1Cl)C)C4SC3(C)C
CACTVS 3.341Cc1onc(c2ccccc2Cl)c1C(=O)N[C@H]3[C@H]4SC(C)(C)[C@@H](N4C3=O)C(O)=O
FormulaC19 H18 Cl N3 O5 S
NameCLOXACILLIN;
[3-(O-CHLOROPHENYL)-5-METHYL-4-ISOXAZOLYL]PENICILLIN
ChEMBLCHEMBL891
DrugBankDB01147
ZINCZINC000003875417
PDB chain9biu Chain A Residue 801 [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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PDB9biu Structural basis for antibiotic transport and inhibition in the mammalian proton-coupled peptide transporter, PepT2
Resolution2.9 Å
Binding residue
(original residue number in PDB)		Y61 Y188 I191 N192 W313 E622
Binding residue
(residue number reindexed from 1)		Y24 Y151 I154 N155 W276 E394
Annotation score1
Gene Ontology
Molecular Function
GO:0015293 symporter activity
GO:0015333 peptide:proton symporter activity
GO:0015334 high-affinity oligopeptide transmembrane transporter activity
GO:0042937 tripeptide transmembrane transporter activity
GO:0071916 dipeptide transmembrane transporter activity
Biological Process
GO:0006857 oligopeptide transport
GO:0015031 protein transport
GO:0015833 peptide transport
GO:0015835 peptidoglycan transport
GO:0042908 xenobiotic transport
GO:0042938 dipeptide transport
GO:0045087 innate immune response
GO:0070293 renal absorption
GO:0070424 regulation of nucleotide-binding domain, leucine rich repeat containing receptor signaling pathway
GO:0072237 metanephric proximal tubule development
GO:0140206 dipeptide import across plasma membrane
GO:0140207 tripeptide import across plasma membrane
GO:0140367 antibacterial innate immune response
GO:1902600 proton transmembrane transport
Cellular Component
GO:0005886 plasma membrane
GO:0016020 membrane
GO:0016324 apical plasma membrane
GO:0030670 phagocytic vesicle membrane
GO:0031410 cytoplasmic vesicle

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:9biu, PDBe:9biu, PDBj:9biu
PDBsum9biu
PubMed
UniProtQ63424|S15A2_RAT Solute carrier family 15 member 2 (Gene Name=Slc15a2)

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