Structure of PDB 5ui9 Chain A Binding Site BS01

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 IDNAD
InChIInChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyBAWFJGJZGIEFAR-NNYOXOHSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N
CACTVS 3.341NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N
FormulaC21 H27 N7 O14 P2
NameNICOTINAMIDE-ADENINE-DINUCLEOTIDE
ChEMBLCHEMBL1234613
DrugBankDB14128
ZINC
PDB chain5ui9 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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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)		F15 F16 D37 R38 T75 S79 Q97 K98 P99 N126 Q165 Y167
Binding residue
(residue number reindexed from 1)		F12 F13 D34 R35 T72 S76 Q94 K95 P96 N123 Q162 Y164
Annotation score4
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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