Structure of PDB 3p7i Chain A Binding Site BS01

Receptor Information

>3p7i Chain A (length=300) Species: 364106 (Escherichia coli UTI89)

KALNFGIISTESQQNLKPQWTPFLQDMEKKLGVKVNAFFAPDYAGIIQGM
RFNKVDIAWYGNLSAMEAVDRANGQVFAQTVAADGSPGYWSVLIVNKDSP
INNLNDLLAKRKDLTFGNGDPNSTSGFLVPGYYVFAKNNISASDFKRTVN
AGHETNALAVANKQVDVATNNTENLDKLKTSAPEKLKELKVIWKSPLIPG
DPIVWRKNLSETTKDKIYDFFMNYGKTPEEKAVLERLGWAPFRASSDLQL
VPIRQLALFKEMQSVKDNKGLNEQDKLAKTTAIQAQLDDLDRLNNALSAM

Ligand information

• Ligand ID: P7I
• InChI: InChI=1S/C2H8NO3P/c3-1-2-7(4,5)6/h1-3H2,(H2,4,5,6)
• InChIKey: QQVDJLLNRSOCEL-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.370: NCC[P](O)(O)=O
  OpenEye OEToolkits 1.7.0: C(CP(=O)(O)O)N
  ACDLabs 12.01: O=P(O)(O)CCN
• Formula: C2 H8 N O3 P
• Name: (2-aminoethyl)phosphonic acid
• ChEMBL: CHEMBL1321977
• ZINC: ZINC000055157330
• PDB chain: 3p7i Chain A Residue 313

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3p7i Structure of the Escherichia coli Phosphonate Binding Protein PhnD and Rationally Optimized Phosphonate Biosensors.
• Resolution: 1.71 Å
• Binding residue (original residue number in PDB): Y47 G65 Y93 S127 T128 S129 H157 D205
• Binding residue (residue number reindexed from 1): Y43 G61 Y89 S123 T124 S125 H153 D201
• Annotation score: 4
• Binding affinity: MOAD: Kd=19.9nM
  PDBbind-CN: -logKd/Ki=7.70,Kd=19.9nM

Gene Ontology

Biological Process

• GO:0015716 organic phosphonate transport
• GO:0055085 transmembrane transport

Cellular Component

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

External links

• PDB: RCSB:3p7i, PDBe:3p7i, PDBj:3p7i
• PDBsum: 3p7i
• PubMed: 22019591
• UniProt: Q1R3F7