Structure of PDB 2vpn Chain A Binding Site BS01

Receptor Information

>2vpn Chain A (length=306) Species: 2746 (Halomonas elongata)

DNWRYAHEEYEGDVQDVFAQAFKGYVEDNSDHTVQVYRFGELDIMEQTQN
GILQFVNQSPGFTGSLIPSAQIFFIPYLMPTDMDTVLEFFDESKAINEMF
PKLYAEHGLELLKMYPEGEMVVTADEPITSPEDFDNKKIRTMTNPLLAET
YKAFGATPTPLPWGEVYGGLQTGIIDGQENPIFWIESGGLYEVSPNLTFT
SHGWFTTAMMANQDFYEGLSEEDQQLVQDAADAAYDHTIEHIKGLSEESL
EKIKAASDEVTVTRLNDEQIQAFKERAPQVEEKFIEMTGEQGQELLDQFK
ADLKAV

Ligand information

• Ligand ID: 4CS
• InChI: InChI=1S/C6H10N2O2/c1-4-7-3-2-5(8-4)6(9)10/h5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1
• InChIKey: WQXNXVUDBPYKBA-YFKPBYRVSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: CC1=N[C@@H](CCN1)C(=O)O
  CACTVS 3.341: CC1=N[C@@H](CCN1)C(O)=O
  OpenEye OEToolkits 1.5.0: CC1=NC(CCN1)C(=O)O
  CACTVS 3.341: CC1=N[CH](CCN1)C(O)=O
  ACDLabs 10.04: O=C(O)C1N=C(NCC1)C
• Formula: C6 H10 N2 O2
• Name: (4S)-2-METHYL-1,4,5,6-TETRAHYDROPYRIMIDINE-4-CARBOXYLIC ACID;
  ECTOINE
• ChEMBL: CHEMBL1230264
• ZINC: ZINC000001612568
• PDB chain: 2vpn Chain A Residue 1311

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2vpn 1.55 A Structure of the Ectoine Binding Protein Teaa of the Osmoregulated Trap-Transporter Teaabc from Halomonas Elongata.
• Resolution: 1.55 Å
• Binding residue (original residue number in PDB): E8 E9 F66 R144 W167 N184 P185 W188 F209
• Binding residue (residue number reindexed from 1): E8 E9 F62 R140 W163 N180 P181 W184 F205
• Annotation score: 1
• Binding affinity: MOAD: Kd=0.19uM
  PDBbind-CN: -logKd/Ki=6.72,Kd=0.19uM

Gene Ontology

Biological Process

• GO:0055085 transmembrane transport

Cellular Component

• GO:0042597 periplasmic space

External links

• PDB: RCSB:2vpn, PDBe:2vpn, PDBj:2vpn
• PDBsum: 2vpn
• PubMed: 18702523
• UniProt: E1VBK1|TEAA_HALED Ectoine-binding periplasmic protein TeaA (Gene Name=teaA)