Structure of PDB 2vpn Chain B Binding Site BS01

Receptor Information
>2vpn Chain B (length=310) Species: 2746 (Halomonas elongata) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DNWRYAHEEYEGDVQDVFAQAFKGYVEDNSDHTVQVYRFGELGESDDIME
QTQNGILQFVNQSPGFTGSLIPSAQIFFIPYLMPTDMDTVLEFFDESKAI
NEMFPKLYAEHGLELLKMYPEGEMVVTADEPITSPEDFDNKKIRTMTNPL
LAETYKAFGATPTPLPWGEVYGGLQTGIIDGQENPIFWIESGGLYEVSPN
LTFTSHGWFTTAMMANQDFYEGLSEEDQQLVQDAADAAYDHTIEHIKGLS
EESLEKIKAASDEVTVTRLNDEQIQAFKERAPQVEEKFIEMTGEQGQELL
DQFKADLKAV
Ligand information
Ligand ID4CS
InChIInChI=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
InChIKeyWQXNXVUDBPYKBA-YFKPBYRVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1=N[C@@H](CCN1)C(=O)O
CACTVS 3.341CC1=N[C@@H](CCN1)C(O)=O
OpenEye OEToolkits 1.5.0CC1=NC(CCN1)C(=O)O
CACTVS 3.341CC1=N[CH](CCN1)C(O)=O
ACDLabs 10.04O=C(O)C1N=C(NCC1)C
FormulaC6 H10 N2 O2
Name(4S)-2-METHYL-1,4,5,6-TETRAHYDROPYRIMIDINE-4-CARBOXYLIC ACID;
ECTOINE
ChEMBLCHEMBL1230264
DrugBank
ZINCZINC000001612568
PDB chain2vpn Chain B Residue 1311 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB2vpn 1.55 A Structure of the Ectoine Binding Protein Teaa of the Osmoregulated Trap-Transporter Teaabc from Halomonas Elongata.
Resolution1.55 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 F66 R144 W167 N184 P185 W188 F209
Annotation score1
Binding affinityMOAD: Kd=0.19uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0055085 transmembrane transport
Cellular Component
GO:0042597 periplasmic space

View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:2vpn, PDBe:2vpn, PDBj:2vpn
PDBsum2vpn
PubMed18702523
UniProtE1VBK1|TEAA_HALED Ectoine-binding periplasmic protein TeaA (Gene Name=teaA)

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