Structure of PDB 9bis Chain A Binding Site BS01

Receptor Information
>9bis 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 IDAXL
InChIInChI=1S/C16H21N3O5S/c1-16(2)12(15(23)24)19-14(25-16)10(7-20)18-13(22)11(17)8-3-5-9(21)6-4-8/h3-7,10-12,14,19,21H,17H2,1-2H3,(H,18,22)(H,23,24)/t10-,11-,12+,14-/m1/s1
InChIKeySMLJDSWXGVMNTH-NRWUCQMLSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC1([C@@H](N[C@H](S1)[C@@H](C=O)NC(=O)[C@@H](c2ccc(cc2)O)N)C(=O)O)C
CACTVS 3.370CC1(C)S[CH](N[CH]1C(O)=O)[CH](NC(=O)[CH](N)c2ccc(O)cc2)C=O
ACDLabs 12.01O=C(NC(C=O)C1SC(C(N1)C(=O)O)(C)C)C(c2ccc(O)cc2)N
OpenEye OEToolkits 1.7.6CC1(C(NC(S1)C(C=O)NC(=O)C(c2ccc(cc2)O)N)C(=O)O)C
CACTVS 3.370CC1(C)S[C@@H](N[C@H]1C(O)=O)[C@H](NC(=O)[C@H](N)c2ccc(O)cc2)C=O
FormulaC16 H21 N3 O5 S
Name2-{1-[2-AMINO-2-(4-HYDROXY-PHENYL)-ACETYLAMINO]-2-OXO-ETHYL}-5,5-DIMETHYL-THIAZOLIDINE-4-CARBOXYLIC ACID;
AMOXICILLIN, bound form
ChEMBL
DrugBankDB03658
ZINCZINC000033821208
PDB chain9bis 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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PDB9bis Structural basis for antibiotic transport and inhibition in the mammalian proton-coupled peptide transporter, PepT2
Resolution3.2 Å
Binding residue
(original residue number in PDB)		Y61 E622
Binding residue
(residue number reindexed from 1)		Y24 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:9bis, PDBe:9bis, PDBj:9bis
PDBsum9bis
PubMed
UniProtQ63424|S15A2_RAT Solute carrier family 15 member 2 (Gene Name=Slc15a2)

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