Structure of PDB 6mlo Chain E Binding Site BS01

Receptor Information

>6mlo Chain E (length=238) Species: 99287 (Salmonella enterica subsp. enterica serovar Typhimurium str. LT2)

ALPQTVRIGTDTTAAPFSSKDAKGEFIGFDIDLGNEMCKRMQVKCTWVAS
DFDALIPSLKAKKIDAIISSLSITDKRQQEIAFSDKLYAADSRLIAAKGS
PIQPTLESLKGKHVGVLQGSTQEAYANDNWRTKGVDVVAYANQDLIYSDL
TAGRLDAALQDEVAASEGFLKQPAGKEYAFAGPSVKDKKYFGDGTGVGLR
KDDTELKAAFDKALTELRQDGTYDKMAKKYFDFNVYGD

Ligand information

• Ligand ID: ARG
• InChI: InChI=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
• InChIKey: ODKSFYDXXFIFQN-BYPYZUCNSA-O
• SMILES:
  OpenEye OEToolkits 1.5.0: C(CC(C(=O)O)N)CNC(=[NH2+])N
  CACTVS 3.341: N[C@@H](CCCNC(N)=[NH2+])C(O)=O
  OpenEye OEToolkits 1.5.0: C(C[C@@H](C(=O)O)N)CNC(=[NH2+])N
  CACTVS 3.341: N[CH](CCCNC(N)=[NH2+])C(O)=O
  ACDLabs 10.04: O=C(O)C(N)CCCN\C(=[NH2+])N
• Formula: C6 H15 N4 O2
• Name: ARGININE
• PDB chain: 6mlo Chain E Residue 302

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6mlo The interplay of protein-ligand and water-mediated interactions shape affinity and selectivity in the LAO binding protein.
• Resolution: 1.717 Å
• Binding residue (original residue number in PDB): D11 A14 F52 S69 S70 L71 S72 R77 L117 S120 T121 Q122 D161
• Binding residue (residue number reindexed from 1): D11 A14 F52 S69 S70 L71 S72 R77 L117 S120 T121 Q122 D161
• Annotation score: 4
• Binding affinity: MOAD: Kd=0.8uM
  PDBbind-CN: -logKd/Ki=6.10,Kd=0.8uM

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

External links

• PDB: RCSB:6mlo, PDBe:6mlo, PDBj:6mlo
• PDBsum: 6mlo
• PubMed: 31348608
• UniProt: P02911|ARGT_SALTY Lysine/arginine/ornithine-binding periplasmic protein (Gene Name=argT)