Structure of PDB 8rz3 Chain A Binding Site BS01

Receptor Information
>8rz3 Chain A (length=321) Species: 34073 (Variovorax paradoxus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SNPSLVIVSPALPGANNGNWRTAQRWKALLSPVCSARVVQQWPDADASAD
TVMLALHARRSAESIAHWAHAHPGRGLGVVLTGTDLYQDIGSDPQAQRSL
QLAQRLVVLQALGAEALPPECRAKARVVYQSTSARAELPKSARQLRAVMV
GHLRQVKSPQTLFDAARLLCGREDIRIDHIGDAGAGLGELARALASDCPG
YRWLGALPHAQTRQRIQRAHVLVHTSALEGGAHVIMEAVRSGTPVLASRV
PGNVGMLGNDYAGYFPHGDAAALAALLEACRAGQGSAGLLDSLRTQCALR
APLFDPRAEQAALFQLLNELQ
Ligand information
Ligand IDUD1
InChIInChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10-,11-,12-,13-,14-,15-,16-/m1/s1
InChIKeyLFTYTUAZOPRMMI-CFRASDGPSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(=O)NC1C(C(C(OC1OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)CO)O)O
CACTVS 3.341CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)N3C=CC(=O)NC3=O
ACDLabs 10.04O=P(OC1OC(C(O)C(O)C1NC(=O)C)CO)(O)OP(=O)(O)OCC3OC(N2C=CC(=O)NC2=O)C(O)C3O
CACTVS 3.341CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[P@](O)(=O)O[P@](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O
OpenEye OEToolkits 1.5.0CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[P@@](=O)(O)O[P@@](=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O)O
FormulaC17 H27 N3 O17 P2
NameURIDINE-DIPHOSPHATE-N-ACETYLGLUCOSAMINE
ChEMBLCHEMBL388154
DrugBankDB03397
ZINCZINC000008551100
PDB chain8rz3 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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PDB8rz3 Structures of SenB and SenA enzymes from Variovorax paradoxus provide insights into carbon-selenium bond formation in selenoneine biosynthesis.
Resolution2.15 Å
Binding residue
(original residue number in PDB)		N17 G19 N20 R22 T23 T83 H153 K158 I181 A208 L209 H211 T214 E231 G232 G233 A234 H235 V236 E239
Binding residue
(residue number reindexed from 1)		N16 G18 N19 R21 T22 T82 H152 K157 I180 A206 L207 H209 T212 E229 G230 G231 A232 H233 V234 E237
Annotation score4
External links