Structure of PDB 5uia Chain A Binding Site BS02

Receptor Information
>5uia 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 ID89V
InChIInChI=1S/C5H10O4/c1-5(2,9)3(6)4(7)8/h3,6,9H,1-2H3,(H,7,8)/t3-/m1/s1
InChIKeyJTEYKUFKXGDTEU-GSVOUGTGSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)([C@@H](C(=O)O)O)O
CACTVS 3.385CC(C)(O)[CH](O)C(O)=O
CACTVS 3.385CC(C)(O)[C@H](O)C(O)=O
ACDLabs 12.01OC(=O)C(O)C(C)(C)O
OpenEye OEToolkits 2.0.6CC(C)(C(C(=O)O)O)O
FormulaC5 H10 O4
Name(2S)-2,3-dihydroxy-3-methylbutanoic acid
ChEMBL
DrugBank
ZINCZINC000000901904
PDB chain5uia Chain A Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5uia Crystal Structure of an Oxidoreductase from Agrobacterium radiobacter in Complex with NAD+, R-2,3-dihydroxyisovalerate and Magnesium
Resolution2.18 Å
Binding residue
(original residue number in PDB)		K98 Q165 D178 H182 Y232
Binding residue
(residue number reindexed from 1)		K95 Q162 D175 H179 Y229
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:5uia, PDBe:5uia, PDBj:5uia
PDBsum5uia
PubMed
UniProtB9JK80|APSD_RHIR8 D-apiose dehydrogenase (Gene Name=apsD)

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