Structure of PDB 6mln Chain E Binding Site BS01

Receptor Information
>6mln Chain E (length=235) Species: 99287 (Salmonella enterica subsp. enterica serovar Typhimurium str. LT2) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QTVRIGTDTTYAPFSSKDAKGEFIGFDIDLGNEMCKRMQVKCTWVASDFD
ALIPSLKAKKIDAIISSLAITDKRQQEIAFSDKLYAADSRLIAAKGSPIQ
PTLESLKGKHVGVLQGSTQEAYANDNWRTKGVDVVAYANQDLIYSDLTAG
RLDAALQDEVAASEGFLKQPAGKEYAFAGPSVKDKKYFGDGTGVGLRKDD
TELKAAFDKALTELRQDGTYDKMAKKYFDFNVYGD
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 chain6mln Chain E 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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PDB6mln The interplay of protein-ligand and water-mediated interactions shape affinity and selectivity in the LAO binding protein.
Resolution1.721 Å
Binding residue
(original residue number in PDB)		D11 Y14 F52 S69 S70 A72 R77 L117 S120 T121 Q122 D161
Binding residue
(residue number reindexed from 1)		D8 Y11 F49 S66 S67 A69 R74 L114 S117 T118 Q119 D158
Annotation score4
Binding affinityMOAD: Kd=29nM
PDBbind-CN: -logKd/Ki=7.54,Kd=29nM
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:6mln, PDBe:6mln, PDBj:6mln
PDBsum6mln
PubMed31348608
UniProtP02911|ARGT_SALTY Lysine/arginine/ornithine-binding periplasmic protein (Gene Name=argT)

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