Structure of PDB 6ihi Chain A Binding Site BS02

Receptor Information

>6ihi Chain A (length=248) Species: 54061 (Ralstonia sp.)

YRLLNKTAVITGGNSGIGLATAKRFVAEGAYVFIVGRRRKELEQAAAEIG
RNVTAVKADVTKLEDLDRLYAIVREQRGSIDVLFANSGAVEQKTLEEITP
EHYDRTFDVNVRGLIFTVQKALPLLRDGGSVILTSSVAGVLGLQAHDTYS
AAKAAVRSLARTWTTELKGRSIRVNAVSPGAIDTPSLENQVSTQEEADEL
RAKAAAATPLGRVGRPEELAAAVLFLASDDSSYVAGIELFVDGGLTQV

Ligand information

• Ligand ID: A6O
• InChI: InChI=1S/C20H26O3/c1-3-20(18(21)9-10-19(20)22)12-11-14-5-4-6-15-13-16(23-2)7-8-17(14)15/h7-8,11,13,18,21H,3-6,9-10,12H2,1-2H3/b14-11+/t18-,20+/m0/s1
• InChIKey: ZXYHLOFRRMDJAQ-OUBQQWGRSA-N
• SMILES:
  CACTVS 3.385: CC[C@@]1(C/C=C/2CCCc3cc(OC)ccc/23)[C@@H](O)CCC1=O
  OpenEye OEToolkits 2.0.6: CC[C@]1([C@H](CCC1=O)O)C/C=C/2\CCCc3c2ccc(c3)OC
  CACTVS 3.385: CC[C]1(CC=C2CCCc3cc(OC)ccc23)[CH](O)CCC1=O
  OpenEye OEToolkits 2.0.6: CCC1(C(CCC1=O)O)CC=C2CCCc3c2ccc(c3)OC
• Formula: C20 H26 O3
• Name: (2R,3S)-2-ethyl-2-[(2E)-2-(6-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)ethyl]-3-oxidanyl-cyclopentan-1-one
• PDB chain: 6ihi Chain A Residue 302

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6ihi Efficient reductive desymmetrization of bulky 1,3-cyclodiketones enabled by structure-guided directed evolution of a carbonyl reductase.
• Resolution: 1.78 Å
• Binding residue (original residue number in PDB): L144 A182 L188 Q191
• Binding residue (residue number reindexed from 1): L143 A181 L187 Q190
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0000166 nucleotide binding
• GO:0016491 oxidoreductase activity
• GO:0050664 oxidoreductase activity, acting on NAD(P)H, oxygen as acceptor

External links

• PDB: RCSB:6ihi, PDBe:6ihi, PDBj:6ihi
• PDBsum: 6ihi
• UniProt: C0IR58