Structure of PDB 6twk Chain B Binding Site BS02

Receptor Information
>6twk Chain B (length=396) Species: 2746 (Halomonas elongata) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VSLPFTREEYAGRLWKVRTEMASRGIDVLVISDPSNMAWLTGYDGWSFYV
HQCVLLGLEGEPVWYGRRMDANGALRTCWMDPDNITYYPDHYVQNPDMHP
MDYLAQTILPDRGWHEGVVGMEMDNYYFSAKAYQCLLRELPHARFADANS
LVNWCRAIKSPQEIEYMRVAGKIVAGMHSRILEVIEPGLPKSKLVSEIYR
VGIEGWTSPEGKVFGGDYPAIVPMLPTGKDAAAPHLTWDDSPFREGEGTF
FEIAGVYKRYHAPMSRTVYLGRPPSEFVRAESALLEGIENGLEVAKPGNR
TADIAMALGAAMDKYGFDRGGARCGYPIGISYPPDWGERTMSLRPSDETI
LEPGMTFHFMPGLWVEDWGLEITESILITESGCETLADFPRQLFVK
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 chain6twk Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6twk Degradation of the microbial stress protectants and chemical chaperones ectoine and hydroxyectoine by a bacterial hydrolase-deacetylase complex.
Resolution2.25 Å
Binding residue
(original residue number in PDB)		R326 Y329 D338
Binding residue
(residue number reindexed from 1)		R323 Y326 D335
Annotation score5
Enzymatic activity
Enzyme Commision number 3.5.4.44: ectoine hydrolase.
Gene Ontology
Molecular Function
GO:0016787 hydrolase activity
GO:0016812 hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds, in cyclic amides
Biological Process
GO:0042400 ectoine catabolic process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6twk, PDBe:6twk, PDBj:6twk
PDBsum6twk
PubMed32404365
UniProtE1V7W1|DOEA_HALED Ectoine hydrolase (Gene Name=doeA)

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