Structure of PDB 8avq Chain A Binding Site BS01

Receptor Information

>8avq Chain A (length=281) Species: 10506 (Paramecium bursaria Chlorella virus 1)

LGSMKLAELTLESDDFITSDKLFNFCKSTIFGAKYVKTDFIKFRQYQYIV
SNCGWRDDTDVVFLENTPVLVTGHSDYDISEREIDIIRLPNIRAWFCQNR
NIPHPKVISFPLGITNKDEPNSEIHRIIGNTDRILEVSKTPKEIKNLVYM
NITVKNFPEERQRIVDLYSDKSWVTIGKGEVSEEGHRKFLEDMYAHKFCF
APRGNGIDTHRLWESLYLRTIPIVKKHIAMEQFTDLPILFVNDWENITEE
YLNEQYDIIMAKDWNLDKLKIDYWYQKILEY

Ligand information

• Ligand ID: UDX
• InChI: InChI=1S/C14H22N2O16P2/c17-5-3-28-13(11(22)8(5)19)31-34(26,27)32-33(24,25)29-4-6-9(20)10(21)12(30-6)16-2-1-7(18)15-14(16)23/h1-2,5-6,8-13,17,19-22H,3-4H2,(H,24,25)(H,26,27)(H,15,18,23)/t5-,6-,8+,9-,10-,11-,12-,13-/m1/s1
• InChIKey: DQQDLYVHOTZLOR-OCIMBMBZSA-N
• SMILES:
  CACTVS 3.341: O[C@@H]1CO[C@H](O[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@H](O)[C@H]1O
  ACDLabs 10.04: O=P(OC1OCC(O)C(O)C1O)(O)OP(=O)(O)OCC3OC(N2C=CC(=O)NC2=O)C(O)C3O
  OpenEye OEToolkits 1.5.0: C1C(C(C(C(O1)OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)O)O)O
  OpenEye OEToolkits 1.5.0: C1[C@H]([C@@H]([C@H]([C@H](O1)O[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)O)O)O
  CACTVS 3.341: O[CH]1CO[CH](O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)N3C=CC(=O)NC3=O)[CH](O)[CH]1O
• Formula: C14 H22 N2 O16 P2
• Name: URIDINE-5'-DIPHOSPHATE-XYLOPYRANOSE;
  UDP-ALPHA-D-XYLOPYRANOSE
• DrugBank: DB01713
• ZINC: ZINC000008551129
• PDB chain: 8avq Chain A Residue 304

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8avq AO75L in Complex with UDP-Xylose
• Resolution: 2.0 Å
• Binding residue (original residue number in PDB): D73 N148 T150 N153 R158 E177 H183 F186 G203 T206 H207 R208 E211
• Binding residue (residue number reindexed from 1): D76 N151 T153 N156 R161 E180 H186 F189 G206 T209 H210 R211 E214
• Annotation score: 4

Gene Ontology

Molecular Function

• GO:0046872 metal ion binding

External links

• PDB: RCSB:8avq, PDBe:8avq, PDBj:8avq
• PDBsum: 8avq
• UniProt: Q89410