Structure of PDB 4osp Chain A Binding Site BS02

Receptor Information

>4osp Chain A (length=252) Species: 1906 (Streptomyces fradiae)

GKLTGKTALVTGSSRGIGRATAIRLAREGALVAVHCSRNREAADETVATI
EKEGGRAFSVLAELGVPGDVHELFLALERGLKERTDATTLDILVNNAGVM
GGVAPEEVTPELFDRLVAVNAKAPFFIVQRALTLIPDGGRIINISSGLTR
FANPQEVAYAMTKGAMDQLTLHFAKHLGSRNITVNSVGPGITNNGTPVFD
NPEAVAQMAGYSVFNRVGEVTDVADVVAFLAGDDARWITGSYLDASGGTL
LG

Ligand information

• Ligand ID: 2V4
• InChI: InChI=1S/C19H14O6/c1-19(25)6-8-5-11(21)15-16(13(8)12(22)7-19)17(23)9-3-2-4-10(20)14(9)18(15)24/h2-5,20-21,25H,6-7H2,1H3/t19-/m1/s1
• InChIKey: JJOLHRYZQSDLSA-LJQANCHMSA-N
• SMILES:
  CACTVS 3.385: C[C@]1(O)CC(=O)c2c(C1)cc(O)c3C(=O)c4c(O)cccc4C(=O)c23
  OpenEye OEToolkits 1.7.6: C[C@]1(Cc2cc(c3c(c2C(=O)C1)C(=O)c4cccc(c4C3=O)O)O)O
  ACDLabs 12.01: O=C2c4c(C(=O)c3c1C(=O)CC(O)(C)Cc1cc(O)c23)cccc4O
  OpenEye OEToolkits 1.7.6: CC1(Cc2cc(c3c(c2C(=O)C1)C(=O)c4cccc(c4C3=O)O)O)O
  CACTVS 3.385: C[C]1(O)CC(=O)c2c(C1)cc(O)c3C(=O)c4c(O)cccc4C(=O)c23
• Formula: C19 H14 O6
• Name: rabelomycin;
  (3R)-3,6,8-trihydroxy-3-methyl-3,4-dihydrotetraphene-1,7,12(2H)-trione
• ChEMBL: CHEMBL2164969
• ZINC: ZINC000004654730
• PDB chain: 4osp Chain A Residue 302

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4osp Structure-based engineering of angucyclinone 6-ketoreductases.
• Resolution: 2.25 Å
• Binding residue (original residue number in PDB): M101 S147 G148 L149 F152 I192
• Binding residue (residue number reindexed from 1): M100 S146 G147 L148 F151 I191
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): G17 S147 Y160 K164
• Catalytic site (residue number reindexed from 1): G16 S146 Y159 K163

Gene Ontology

Molecular Function

• GO:0016491 oxidoreductase activity

External links

• PDB: RCSB:4osp, PDBe:4osp, PDBj:4osp
• PDBsum: 4osp
• PubMed: 25200607
• UniProt: K0IB23