Structure of PDB 8qex Chain A Binding Site BS01

Receptor Information

>8qex Chain A (length=122) Species: 1895 (Streptomyces avidinii)

DQAGITGTWYNQLGSTFIVTAGADGALTGTYESAVSRGVRKYVLTGRYDS
APATDGSGTALGWTVAWKNNYANAHSATTWSGQYVGGAEARINTQWLLTV
GTTEANAWHSTLVGHDTFTKVK

Ligand information

• Ligand ID: UFU
• InChI: InChI=1S/C41H52N6O5S.Co/c1-40(2,3)28-13-9-11-26(36(28)49)22-44-30-18-17-25(21-31(30)45-23-27-12-10-14-29(37(27)50)41(4,5)6)38(51)43-20-19-42-34(48)16-8-7-15-33-35-32(24-53-33)46-39(52)47-35;/h9-14,17-18,21-23,32-33,35H,7-8,15-16,19-20,24H2,1-6H3,(H6,42,43,44,45,46,47,48,49,50,51,52);/q;+2/p-2/t32-,33-,35-;/m0./s1
• InChIKey: GGMGBRLOTHARHT-SZKYPABLSA-L
• SMILES:
  OpenEye OEToolkits 2.0.7: CC(C)(C)c1cccc2c1O[Co]34=[N](C=C5C=CC=C(C5=O3)C(C)(C)C)c6cc(ccc6[N]4=C2)C(=O)NCCNC(=O)CCCCC7C8C(CS7)NC(=O)N8
  CACTVS 3.385: CC(C)(C)C1=CC=CC(=CNc2cc(ccc2N=Cc3cccc(c3O[Co])C(C)(C)C)C(=O)NCCNC(=O)CCCC[CH]4SC[CH]5NC(=O)N[CH]45)C1=O
  OpenEye OEToolkits 2.0.7: CC(C)(C)c1cccc2c1O[Co]34=[N](C=C5C=CC=C(C5=O3)C(C)(C)C)c6cc(ccc6[N]4=C2)C(=O)NCCNC(=O)CCCC[C@H]7[C@@H]8[C@H](CS7)NC(=O)N8
  CACTVS 3.385: CC(C)(C)C1=CC=CC(=CNc2cc(ccc2N=Cc3cccc(c3O[Co])C(C)(C)C)C(=O)NCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)C1=O
• Formula: C41 H50 Co N6 O5 S
• Name: cobalt Streptavidin
• PDB chain: 8qex Chain A Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8qex An evolved artificial radical cyclase enables the construction of bicyclic terpenoid scaffolds via an H-atom transfer pathway.
• Resolution: 1.9 Å
• Binding residue (original residue number in PDB): N23 L25 S27 Y43 S45 S48 W89 T100 W102 W118 L120 V122 H131 D138
• Binding residue (residue number reindexed from 1): N11 L13 S15 Y31 S33 S36 W67 T78 W80 W96 L98 V100 H109 D116
• Annotation score: 1

External links

• PDB: RCSB:8qex, PDBe:8qex, PDBj:8qex
• PDBsum: 8qex
• PubMed: 39030420
• UniProt: P22629|SAV_STRAV Streptavidin