Structure of PDB 2azn Chain F Binding Site BS02

Receptor Information
>2azn Chain F (length=219) Species: 2190 (Methanocaldococcus jannaschii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EKKPYIISNVGMTLDGKLATINNDSRISCEEDLIRVHKIRANVDGIMVGI
GTVLKDDPRLTVHKIKSDRNPVRIVVDSKLRVPLNARVLNKDAKTIIATT
EDTNEEKEKKIKILEDMGVEVVKCGRGKVDLKKLMDILYDKGIKSILLEG
GGTLNWGMFKEGLVDEVSVYIAPKIFGGKEAPTYVDGEGFKTVDECVKLE
LKNFYRLGEGIVLEFKVKK
Ligand information
Ligand IDMA5
InChIInChI=1S/C20H36O11/c21-8-11-13(23)14(24)16(26)20(29-11)31-18-12(9-22)30-19(17(27)15(18)25)28-7-6-10-4-2-1-3-5-10/h10-27H,1-9H2/t11-,12-,13-,14+,15-,16-,17-,18-,19-,20-/m1/s1
InChIKeyRHXPDNGQJSXOMW-OIIXUNCGSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1CCC(CC1)CCOC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)O)O)O
OpenEye OEToolkits 1.5.0C1CCC(CC1)CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O
CACTVS 3.341OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OCCC3CCCCC3)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O
CACTVS 3.341OC[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](OCCC3CCCCC3)O[CH]2CO)[CH](O)[CH](O)[CH]1O
ACDLabs 10.04O(CCC1CCCCC1)C3OC(C(OC2OC(CO)C(O)C(O)C2O)C(O)C3O)CO
FormulaC20 H36 O11
Name2-(6-(2-CYCLOHEXYLETHOXY)-TETRAHYDRO-4,5-DIHYDROXY-2(HYDROXYMETHYL)-2H-PYRAN-3-YLOXY)-TETRAHYDRO-6(HYDROXYMETHYL)-2H-PY RAN-3,4,5-TRIOL;
CYCLOHEXYLETHYL-BETA-D-MALTOSIDE
ChEMBL
DrugBank
ZINCZINC000058649445
PDB chain2azn Chain F Residue 1008 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2azn Biosynthesis of riboflavin: structure and properties of 2,5-diamino-6-ribosylamino-4(3H)-pyrimidinone 5'-phosphate reductase of Methanocaldococcus jannaschii
Resolution2.7 Å
Binding residue
(original residue number in PDB)		N90 R92
Binding residue
(residue number reindexed from 1)		N85 R87
Annotation score1
Enzymatic activity
Enzyme Commision number 1.1.1.302: 2,5-diamino-6-(ribosylamino)-4(3H)-pyrimidinone 5'-phosphate reductase.
Gene Ontology
Molecular Function
GO:0008703 5-amino-6-(5-phosphoribosylamino)uracil reductase activity
GO:0016491 oxidoreductase activity
GO:0016616 oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
GO:0046983 protein dimerization activity
GO:0050661 NADP binding
GO:0051287 NAD binding
Biological Process
GO:0009231 riboflavin biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2azn, PDBe:2azn, PDBj:2azn
PDBsum2azn
PubMed16730025
UniProtQ58085|RIB7_METJA 2,5-diamino-6-ribosylamino-4(3H)-pyrimidinone 5'-phosphate reductase (Gene Name=arfC)

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