Structure of PDB 2reg Chain B Binding Site BS01

Receptor Information

>2reg Chain B (length=289) Species: 266834 (Sinorhizobium meliloti 1021)

EPESCGTVRFSDVGWTDITATTATATTILEALGYETDVKVLSVPVTYTSL
KNKDIDVFLGNWMPTMEADIAPYREDKSVETVRENLAGAKYTLATNAKGA
ELGIKDFKDIAAHKDELDGKIYGIEPGNDGNRLIIDMVEKGTFDLKGFEV
VESSEQGMLAQVARAEKSGDPIVFLGWEPHPMNANFKLTYLSGGDDVFGP
NYGGATVHTNVRAGYTTECPNVDKLLQNLSFSLQMENEIMGKILNDGEDP
EKAAAAWLKDNPQSIEPWLSGVATKDGGDGLAAVKAALG

Ligand information

• Ligand ID: CHT
• InChI: InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1
• InChIKey: OEYIOHPDSNJKLS-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.341
  OpenEye OEToolkits 1.5.0: C[N+](C)(C)CCO
  ACDLabs 10.04: OCC[N+](C)(C)C
• Formula: C5 H14 N O
• Name: CHOLINE ION
• ChEMBL: CHEMBL920
• DrugBank: DB00122
• ZINC: ZINC000003079337
• PDB chain: 2reg Chain B Residue 1

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2reg Crystal structures of the choline/acetylcholine substrate-binding protein ChoX from Sinorhizobium meliloti in the liganded and unliganded-closed states.
• Resolution: 1.9 Å
• Binding residue (original residue number in PDB): W43 D45 W90 Y119 N156 D157 W205
• Binding residue (residue number reindexed from 1): W15 D17 W62 Y91 N128 D129 W177
• Annotation score: 4
• Binding affinity: MOAD: Kd=2.3uM

Gene Ontology

Molecular Function

• GO:0022857 transmembrane transporter activity
• GO:0033265 choline binding

Biological Process

• GO:0015871 choline transport
• GO:0055085 transmembrane transport

Cellular Component

• GO:0042597 periplasmic space
• GO:0043190 ATP-binding cassette (ABC) transporter complex

External links

• PDB: RCSB:2reg, PDBe:2reg, PDBj:2reg
• PDBsum: 2reg
• PubMed: 18779321
• UniProt: Q92N37