Structure of PDB 6mlp Chain E Binding Site BS01

Receptor Information

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

ALPQTVRIGTDTTAAPFSSKDAKGEFIGFDIDLGNEMCKRMQVKCTWVAS
DFDALIPSLKAKKIDAIISSLSITDKRQQEIAFSDKLYAADSRLIAAKGS
PIQPTLESLKGKHVGVLQGSTQEAYANDNWRTKGVDVVAYANQDLIYSDL
TAGRLDAALQDEVAASEGFLKQPAGKEYAFAGPSVKDKKYFGDGTGVGLR
KDDTELKAAFDKALTELRQDGTYDKMAKKYFDFNVYGD

Ligand information

• Ligand ID: HIS
• InChI: InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/p+1/t5-/m0/s1
• InChIKey: HNDVDQJCIGZPNO-YFKPBYRVSA-O
• SMILES:
  OpenEye OEToolkits 1.5.0: c1c([nH+]c[nH]1)CC(C(=O)O)N
  CACTVS 3.341: N[CH](Cc1c[nH]c[nH+]1)C(O)=O
  CACTVS 3.341: N[C@@H](Cc1c[nH]c[nH+]1)C(O)=O
  ACDLabs 10.04: O=C(O)C(N)Cc1cnc[nH+]1
  OpenEye OEToolkits 1.5.0: c1c([nH+]c[nH]1)C[C@@H](C(=O)O)N
• Formula: C6 H10 N3 O2
• Name: HISTIDINE
• PDB chain: 6mlp Chain E Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6mlp The interplay of protein-ligand and water-mediated interactions shape affinity and selectivity in the LAO binding protein.
• Resolution: 1.485 Å
• Binding residue (original residue number in PDB): F52 S69 S70 S72 R77 L117 S120 T121 Q122 D161
• Binding residue (residue number reindexed from 1): F52 S69 S70 S72 R77 L117 S120 T121 Q122 D161
• Annotation score: 4
• Binding affinity: MOAD: Kd=200uM
  PDBbind-CN: -logKd/Ki=3.70,Kd=200uM

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