Structure of PDB 5j4n Chain A Binding Site BS01

Receptor Information
>5j4n Chain A (length=437) Species: 83334 (Escherichia coli O157:H7) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ADAHKVGLIPVTLMVSGNIMGSGVFLLPANLASTGGIAIYGWLVTIIGAL
GLSMVYAKMSFLDPSPGGSYAYARRCFGPFLGYQTNVLYWLACWIGNIAM
VVIGVGYLSYFFPILKDPLVLTITCVVVLWIFVLLNIVGPKMITRVQAVA
TVLALIPIVGIAVFGWFWFRGETYMAAWNVSGLGTFGAIQSTLNVTLWSF
IGVESASVAAGVVKNPKRNVPIATIGGVLIAAVCYVLSTTAIMGMIPNAA
LRVSASPFGDAARMALGDTAGAIVSFCAAAGCLGSLGGWTLLAGQTAKAA
ADDGLFPPIFARVNKAGTPVAGLIIVGILMTIFQLSSISPNATKEFGLVS
SVSVIFTLVPYLYTCAALLLLGHGHFGKARPAYLAVTTIAFLYCIWAVVG
SGAKEVMWSFVTLMVITAMYALNYNRLHKNPYPLDAP
Ligand information
Ligand IDAG2
InChIInChI=1S/C5H14N4/c6-3-1-2-4-9-5(7)8/h1-4,6H2,(H4,7,8,9)
InChIKeyQYPPJABKJHAVHS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NCCCCNC(N)=N
ACDLabs 10.04[N@H]=C(N)NCCCCN
OpenEye OEToolkits 1.5.0C(CCNC(=N)N)CN
FormulaC5 H14 N4
NameAGMATINE;
(4-AMINOBUTYL)GUANIDINE
ChEMBLCHEMBL58343
DrugBankDB08838
ZINCZINC000001532560
PDB chain5j4n Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB5j4n Insights into the molecular basis for substrate binding and specificity of the wild-type L-arginine/agmatine antiporter AdiC.
Resolution2.594 Å
Binding residue
(original residue number in PDB)		I23 A96 C97 G100 N101 M104 W293
Binding residue
(residue number reindexed from 1)		I19 A92 C93 G96 N97 M100 W289
Annotation score5
Binding affinityPDBbind-CN: -logKd/Ki=4.25,Ki=56uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0015297 antiporter activity
GO:0022857 transmembrane transporter activity
GO:0043862 arginine:agmatine antiporter activity
Biological Process
GO:0003333 amino acid transmembrane transport
GO:0006865 amino acid transport
GO:0015695 organic cation transport
GO:0055085 transmembrane transport
GO:1905039 carboxylic acid transmembrane transport
GO:1990451 cellular stress response to acidic pH
Cellular Component
GO:0005886 plasma membrane
GO:0016020 membrane

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5j4n, PDBe:5j4n, PDBj:5j4n
PDBsum5j4n
PubMed27582465
UniProtP60061|ADIC_ECOLI Arginine/agmatine antiporter (Gene Name=adiC)

[Back to BioLiP]