Structure of PDB 6yq0 Chain AAA Binding Site BS02

Receptor Information

>6yq0 Chain AAA (length=254) Species: 2093747 (Streptomyces sp. QL37)

SRLTGKNALVTGSSRGIGRATAVRLAREGALVAVHYASNEAAADETVAQI
EREGGRAFPVRAELGVAGDVHELFLGLEQGLKERTGETTLDILVNNAAVT
GVDGILPEDVTAEQLDRYYAVNAKAPFLLVQRAVRNMPDGGRIINISSGL
TRCAVPEQVAYSMTKGALEQITLHMAKHLAPRGITVNSVAPGITDNGGAV
FDIPEIVEQMAQSSAFKRVGEAGDVADVVTFIATDESRWITGAFIDASGG
TLLG

Ligand information

• Ligand ID: P7K
• InChI: InChI=1S/C20H16O5/c1-20(24)8-10-6-7-12-17(15(10)13(21)9-20)19(23)11-4-3-5-14(25-2)16(11)18(12)22/h3-7,24H,8-9H2,1-2H3/t20-/m1/s1
• InChIKey: XZLGWJORNHETKI-HXUWFJFHSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: CC1(Cc2ccc3c(c2C(=O)C1)C(=O)c4cccc(c4C3=O)OC)O
  CACTVS 3.385: COc1cccc2C(=O)c3c(ccc4C[C](C)(O)CC(=O)c34)C(=O)c12
  OpenEye OEToolkits 2.0.7: C[C@]1(Cc2ccc3c(c2C(=O)C1)C(=O)c4cccc(c4C3=O)OC)O
  CACTVS 3.385: COc1cccc2C(=O)c3c(ccc4C[C@@](C)(O)CC(=O)c34)C(=O)c12
• Formula: C20 H16 O5
• Name: (3~{R})-8-methoxy-3-methyl-3-oxidanyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
• ChEMBL: CHEMBL2152477
• ZINC: ZINC000006067381
• PDB chain: 6yq0 Chain AAA Residue 307

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6yq0 Functional and Structural Insights into a Novel Promiscuous Ketoreductase of the Lugdunomycin Biosynthetic Pathway.
• Resolution: 1.08 Å
• Binding residue (original residue number in PDB): T101 G102 S149 G150 L151 C154 Q159 Y162 G193 I194 T252
• Binding residue (residue number reindexed from 1): T100 G101 S148 G149 L150 C153 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:6yq0, PDBe:6yq0, PDBj:6yq0
• PDBsum: 6yq0
• PubMed: 32840360
• UniProt: A0A2S6PN47