Structure of PDB 3fxb Chain A Binding Site BS01

Receptor Information
>3fxb Chain A (length=310) Species: 246200 (Ruegeria pomeroyi DSS-3) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DTWRYAFEEAMTDVQGVYAQKFKEEIEANSDHEIQLFPYGTLGESADIME
QTQDGILQFVDQSPGFTGSLIPEAQVFFVPYLLPTDQDHLARFFKESKAI
NDMFKPLYADQGLELLNMFPEGEVAMTTKTPVTTCSDLDEVKFRVMTNPL
LVESYKAFGATPTPLPWGEVYGGLQTNVIQGQENPTFFLYSTKIYEVTDY
ITYAGHNNFTTAVMANKDFYDGLSAEDQQLVQNAALAAYDHTVVYQQQAA
DTELAKIMEAKPEMQVTVLTDEQRSCFKEAAAEVEAKFIEMTGDSGAAIL
KQMKADLAAT
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 chain3fxb Chain A Residue 401 [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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PDB3fxb The crystal structure of UehA in complex with ectoine-A comparison with other TRAP-T binding proteins.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		E9 F66 R144 N184 P185 F188 F209
Binding residue
(residue number reindexed from 1)		E9 F66 R144 N184 P185 F188 F209
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.85,Kd=1.4uM
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:3fxb, PDBe:3fxb, PDBj:3fxb
PDBsum3fxb
PubMed19362561
UniProtQ5LUA7|UEHA_RUEPO Ectoine/5-hydroxyectoine-binding periplasmic protein UehA (Gene Name=uehA)

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