Structure of PDB 8aut Chain A Binding Site BS03

Receptor Information

>8aut Chain A (length=275) Species: 1524913 (Hapalosiphon welwitschii UH IC-52-3)

ALHFLDINATEVKKYPTAIQDIIINRSFDGMIIRGVFPRDTMEQVARCLE
EGNDGGMKSILNKNEEFGTKVAQIYGHAIVGQSPDLKDYFASSAIFRQAC
RTMFQGSPDFEEQVESIFHSLSGLPVEIPTGPEGQTYTPATIRLLLEGRE
IAVHVGNDFLLMPAANHLKTLLDLSDQLSYFIPLTVPEAGGELVVYNLEW
NPQEDAHKYIDEVESKFKSNQSQSVAYAPGPGDMLLFNGGRYYHRVSEVI
GNSPRRTIGGFLAFSKERNKIYYWS

Ligand information

• Ligand ID: OAU
• InChI: InChI=1S/C21H24N2/c1-6-21(4)12-11-15(14(2)3)19(20(21)22-5)17-13-23-18-10-8-7-9-16(17)18/h6-10,13,15,19-20,23H,1-2,11-12H2,3-4H3/t15-,19+,20-,21-/m1/s1
• InChIKey: KGWATBYKCMCFLC-CGRMTHRGSA-N
• SMILES:
  OpenEye OEToolkits 3.1.0.0: CC(=C)[C@H]1CC[C@@]([C@@H]([C@@H]1c2c[nH]c3c2cccc3)[N+]#[C-])(C)C=C
  CACTVS 3.385: CC(=C)[C@H]1CC[C@@](C)(C=C)[C@H]([N+]#[C-])[C@@H]1c2c[nH]c3ccccc23
  OpenEye OEToolkits 3.1.0.0: CC(=C)C1CCC(C(C1c2c[nH]c3c2cccc3)[N+]#[C-])(C)C=C
  CACTVS 3.385: CC(=C)[CH]1CC[C](C)(C=C)[CH]([N+]#[C-])[CH]1c2c[nH]c3ccccc23
• Formula: C21 H24 N2
• Name: 3-[(1~{S},2~{R},3~{S},6~{S})-3-ethenyl-2-isocyano-3-methyl-6-prop-1-en-2-yl-cyclohexyl]-1~{H}-indole;
  12-epi-hapalindole C isoniltrile;
  3-[(1R,2S,3R,6R)-3-ethenyl-2-isocyano-3-methyl-6-prop-1-en-2-ylcyclohexyl]-1H-indole
• PDB chain: 8aut Chain A Residue 304

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8aut Enzyme engineering enables inversion of substrate stereopreference of the halogenase WelO5*
• Resolution: 2.685 Å
• Binding residue (original residue number in PDB): F77 V81 A82 I84 H164 I225
• Binding residue (residue number reindexed from 1): F67 V71 A72 I74 H154 I210
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0046872 metal ion binding

External links

• PDB: RCSB:8aut, PDBe:8aut, PDBj:8aut
• PDBsum: 8aut
• UniProt: A0A075X7C6