Structure of PDB 4q5o Chain B Binding Site BS03

Receptor Information
>4q5o Chain B (length=282) Species: 317655 (Sphingopyxis alaskensis RB2256) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QDLYPSRQRADAEMRPRLDPVVHSEWTNDAPISARQAAAFDRDGYIVLED
IFSADEVAFLQKAAGNLLADPAALDADTIVTEPQSNEIRSIFEIHAQSPV
MARLAADARLADVARFLLGDEVYIHQSRLNYKPGFKGREFYWHSDFETWH
VEDGMPRMRALSMSVLLAENTPHNGPLMVIPGSHRTYLTCGVPDEESLAE
LAHRHGIVAPTGKPGTVILFDCNLMHGSNGNITPFPRANAFLVYNAVSNR
LEKPFGVEKPRPWFLARRGEPAALRVERGPLV
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 chain4q5o Chain B Residue 403 [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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PDB4q5o Crystal structure of the ectoine hydroxylase, a snapshot of the active site.
Resolution2.64 Å
Binding residue
(original residue number in PDB)		Q127 R129 H144 D146 W150 R280
Binding residue
(residue number reindexed from 1)		Q126 R128 H143 D145 W149 R261
Annotation score5
Enzymatic activity
Enzyme Commision number 1.14.11.55: ectoine hydroxylase.
Gene Ontology
Molecular Function
GO:0005506 iron ion binding
GO:0016706 2-oxoglutarate-dependent dioxygenase activity
GO:0046872 metal ion binding
GO:0051213 dioxygenase activity

View graph for
Molecular Function
External links
PDB RCSB:4q5o, PDBe:4q5o, PDBj:4q5o
PDBsum4q5o
PubMed25172507
UniProtQ1GNW5|ECTD_SPHAL Ectoine dioxygenase (Gene Name=ectD)

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