Structure of PDB 6mlj Chain A Binding Site BS01

Receptor Information
>6mlj Chain A (length=237) Species: 588858 (Salmonella enterica subsp. enterica serovar Typhimurium str. 14028S) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LPQTVRIGTDTTYAPFSSKDAKGEFIGFDIDLGNEMCKRMQVKCTWVASD
FDALIPSLKAKKIDAIISALSITDKRQQEIAFSDKLYAADSRLIAAKGSP
IQPTLESLKGKHVGVLQGSTQEAYANDNWRTKGVDVVAYANQDLIYSDLT
AGRLDAALQDEVAASEGFLKQPAGKEYAFAGPSVKDKKYFGDGTGVGLRK
DDTELKAAFDKALTELRQDGTYDKMAKKYFDFNVYGD
Ligand information
Ligand IDARG
InChIInChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/p+1/t4-/m0/s1
InChIKeyODKSFYDXXFIFQN-BYPYZUCNSA-O
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C(CC(C(=O)O)N)CNC(=[NH2+])N
CACTVS 3.341N[C@@H](CCCNC(N)=[NH2+])C(O)=O
OpenEye OEToolkits 1.5.0C(C[C@@H](C(=O)O)N)CNC(=[NH2+])N
CACTVS 3.341N[CH](CCCNC(N)=[NH2+])C(O)=O
ACDLabs 10.04O=C(O)C(N)CCCN\C(=[NH2+])N
FormulaC6 H15 N4 O2
NameARGININE
ChEMBL
DrugBank
ZINC
PDB chain6mlj Chain A Residue 301 [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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PDB6mlj The interplay of protein-ligand and water-mediated interactions shape affinity and selectivity in the LAO binding protein.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		D11 Y14 F52 S69 A70 S72 R77 S120 T121 D161
Binding residue
(residue number reindexed from 1)		D10 Y13 F51 S68 A69 S71 R76 S119 T120 D160
Annotation score4
Binding affinityMOAD: Kd=55nM
PDBbind-CN: -logKd/Ki=7.26,Kd=55nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0006865 amino acid transport
GO:0071705 nitrogen compound transport
Cellular Component
GO:0030288 outer membrane-bounded periplasmic space
GO:0042597 periplasmic space

View graph for
Biological Process
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Cellular Component
External links
PDB RCSB:6mlj, PDBe:6mlj, PDBj:6mlj
PDBsum6mlj
PubMed31348608
UniProtP02911|ARGT_SALTY Lysine/arginine/ornithine-binding periplasmic protein (Gene Name=argT)

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