Structure of PDB 5ui9 Chain A Binding Site BS02

Receptor Information
>5ui9 Chain A (length=342) Species: 311403 (Rhizobium rhizogenes K84) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TELKGALIGCGFFAVNQMHAWKDVKGAGIAAICDRDPKRLKLVGDQFGIE
RRYGDAAALFADGGFDFVDIATTVQSHRALVEMAAAHKVPAICQKPFAKS
LSDAKAMVRTCENADIPLMVHENFRWQTPIQAVKAVLESGAIGEPFWGRF
SFRSGFDVFSGQPYLAEGERFIIEDLGIHTLDIARFILGDVATLTARTKR
VNPKIKGEDVATILLDHQNGATSIVDVSYATKLGTEPFPETLIDIDGTQG
TIRLSQGYRLEVTGPNGMTISDASPQLLSWASRPWHNIQESVLAIQQHWT
DRLSSGGETSTSGADNLKTFALVEAAYESAANGRTVDIGAML
Ligand information
Ligand ID8A1
InChIInChI=1S/C4H8O4/c1-4(8,2-5)3(6)7/h5,8H,2H2,1H3,(H,6,7)/t4-/m0/s1
InChIKeyDGADNPLBVRLJGD-BYPYZUCNSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6C[C@](CO)(C(=O)O)O
CACTVS 3.385C[C](O)(CO)C(O)=O
CACTVS 3.385C[C@](O)(CO)C(O)=O
OpenEye OEToolkits 2.0.6CC(CO)(C(=O)O)O
ACDLabs 12.01O=C(C(C)(CO)O)O
FormulaC4 H8 O4
Name(2S)-2,3-dihydroxy-2-methylpropanoic acid
ChEMBL
DrugBank
ZINCZINC000012496001
PDB chain5ui9 Chain A Residue 402 [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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PDB5ui9 Crystal Structure of an Oxidoreductase from Agrobacterium radiobacter in Complex with NAD+, 2 -hydroxy-2-hydroxymethyl propanoic acid and Magnesium
Resolution1.92 Å
Binding residue
(original residue number in PDB)		K98 Q165 D178 H182 Y232 W288
Binding residue
(residue number reindexed from 1)		K95 Q162 D175 H179 Y229 W285
Annotation score1
Enzymatic activity
Enzyme Commision number 1.1.1.420: D-apiose dehydrogenase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016491 oxidoreductase activity
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:5ui9, PDBe:5ui9, PDBj:5ui9
PDBsum5ui9
PubMed
UniProtB9JK80|APSD_RHIR8 D-apiose dehydrogenase (Gene Name=apsD)

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