Structure of PDB 6yq3 Chain BBB Binding Site BS02

Receptor Information

>6yq3 Chain BBB (length=254) Species: 2093747 (Streptomyces sp. QL37)

SRLTGKNALVTGSSRGIGRATAVRLAREGALVAVHYASNEAAADETVAQI
EREGGRAFPVRAELGVAGDVHELFLGLEQGLKERTGETTLDILVNNAAVT
GVDGILPEDVTAEQLDRYYAVNAKAPFLLVQRAVRNMPDGGRIINISSGL
TRCAVPEQVAYSMTKGALEQITLHMAKHLAPRGITVNSVAPGITDNGGAV
FDIPEIVEQMAQSSAFKRVGEAGDVADVVTFIATDESRWITGAFIDASGG
TLLG

Ligand information

• Ligand ID: P7Q
• InChI: InChI=1S/C20H16O6/c1-20(25)7-9-6-11(21)16-17(14(9)12(22)8-20)18(23)10-4-3-5-13(26-2)15(10)19(16)24/h3-6,21,25H,7-8H2,1-2H3/t20-/m1/s1
• InChIKey: LQIPGPPZCXJWKY-HXUWFJFHSA-N
• SMILES:
  CACTVS 3.385: COc1cccc2C(=O)c3c4C(=O)C[C](C)(O)Cc4cc(O)c3C(=O)c12
  OpenEye OEToolkits 2.0.7: CC1(Cc2cc(c3c(c2C(=O)C1)C(=O)c4cccc(c4C3=O)OC)O)O
  OpenEye OEToolkits 2.0.7: C[C@]1(Cc2cc(c3c(c2C(=O)C1)C(=O)c4cccc(c4C3=O)OC)O)O
  CACTVS 3.385: COc1cccc2C(=O)c3c4C(=O)C[C@](C)(O)Cc4cc(O)c3C(=O)c12
• Formula: C20 H16 O6
• Name: (3~{R})-8-methoxy-3-methyl-3,6-bis(oxidanyl)-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
• PDB chain: 6yq3 Chain BBB Residue 302

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6yq3 Functional and Structural Insights into a Novel Promiscuous Ketoreductase of the Lugdunomycin Biosynthetic Pathway.
• Resolution: 1.57 Å
• Binding residue (original residue number in PDB): T101 G102 V103 S149 G150 L151 Q159 Y162 G193 I194 T252
• Binding residue (residue number reindexed from 1): T100 G101 V102 S148 G149 L150 Q158 Y161 G192 I193 T251
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): G17 S149 Y162
• Catalytic site (residue number reindexed from 1): G16 S148 Y161

Gene Ontology

Molecular Function

• GO:0016491 oxidoreductase activity

External links

• PDB: RCSB:6yq3, PDBe:6yq3, PDBj:6yq3
• PDBsum: 6yq3
• PubMed: 32840360
• UniProt: A0A2S6PN47