Structure of PDB 2vpo Chain B Binding Site BS01

Receptor Information
>2vpo Chain B (length=311) 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
DQFKADLKAVQ
Ligand information
Ligand ID6CS
InChIInChI=1S/C6H10N2O3/c1-3-7-2-4(9)5(8-3)6(10)11/h4-5,9H,2H2,1H3,(H,7,8)(H,10,11)/t4-,5-/m0/s1
InChIKeyKIIBBJKLKFTNQO-WHFBIAKZSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)C1N=C(NCC1O)C
OpenEye OEToolkits 1.5.0CC1=NC(C(CN1)O)C(=O)O
OpenEye OEToolkits 1.5.0CC1=N[C@@H]([C@H](CN1)O)C(=O)O
CACTVS 3.341CC1=N[CH]([CH](O)CN1)C(O)=O
CACTVS 3.341CC1=N[C@@H]([C@@H](O)CN1)C(O)=O
FormulaC6 H10 N2 O3
Name(4S,5S)-5-HYDROXY-2-METHYL-1,4,5,6-TETRAHYDROPYRIMIDINE-4-CARBOXYLIC ACID
ChEMBLCHEMBL1230488
DrugBank
ZINCZINC000004521578
PDB chain2vpo Chain B Residue 1312 [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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PDB2vpo 1.55 A Structure of the Ectoine Binding Protein Teaa of the Osmoregulated Trap-Transporter Teaabc from Halomonas Elongata.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		E9 F66 R144 N184 P185 W188 F209
Binding residue
(residue number reindexed from 1)		E9 F66 R144 N184 P185 W188 F209
Annotation score1
Binding affinityMOAD: Kd=3.8uM
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:2vpo, PDBe:2vpo, PDBj:2vpo
PDBsum2vpo
PubMed18702523
UniProtE1VBK1|TEAA_HALED Ectoine-binding periplasmic protein TeaA (Gene Name=teaA)

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