Structure of PDB 8w6z Chain A Binding Site BS03

Receptor Information

>8w6z Chain A (length=396) Species: 1931 (Streptomyces sp.)

TPEVLGEDFIRDPYPVYARLRERAPVAHVVLGGAPMWLVLRHEAARAALT
DPGLHKDPERCARLAARHAGVDAEKSPGQRMLVEHMLGMDPPHHTRLRKL
VAKAFTARQIQALRPRIEHTVGALLDGIAGQGEVDLLKAFAFPLPLTVIS
EMIGVPQADQAAFGAWSNALTVAVQPQEMHGIADRMAEYLTGLIAAKRAA
PDDDLISGLIQARDHEDRLSENELVSMVFQLLVAGYETTAHLIGNGMLAL
LRHPDQLAALRADRSLLRGAVEEISRYDNSLHLNTLSVTSEPVRIGGVRI
PADAFVIVSLGAANHDPERFEDPERFDIRREAGGHLAFGHGIHHCMGAPL
ARLQTEIAVGALLDRFPRIELAVAPAELRREMNLTRGLESLPVRLG

Ligand information

• Ligand ID: R8L
• InChI: InChI=1S/C15H17NO5/c1-2-11(20-15(16)19)14-13(21-14)10-6-4-3-5-9(10)7-8-12(17)18/h3-8,11,13-14H,2H2,1H3,(H2,16,19)(H,17,18)/b8-7+/t11-,13-,14+/m1/s1
• InChIKey: APIHDLCQFHISLU-PQPVHHHVSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: CCC(C1C(O1)c2ccccc2C=CC(=O)O)OC(=O)N
  OpenEye OEToolkits 2.0.7: CC[C@H]([C@H]1[C@H](O1)c2ccccc2/C=C/C(=O)O)OC(=O)N
  CACTVS 3.385: CC[CH](OC(N)=O)[CH]1O[CH]1c2ccccc2C=CC(O)=O
  CACTVS 3.385: CC[C@@H](OC(N)=O)[C@@H]1O[C@@H]1c2ccccc2\C=C\C(O)=O
• Formula: C15 H17 N O5
• Name: (E)-3-[2-[(2R,3S)-3-[(1R)-1-aminocarbonyloxypropyl]oxiran-2-yl]phenyl]prop-2-enoic acid
• PDB chain: 8w6z Chain B Residue 101

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8w6z Substrate-bound crystal structure of a P450 enzyme DmlH that catalyze intramolecular phenol coupling in the biosynthesis of cihanmycins
• Resolution: 2.2 Å
• Binding residue (original residue number in PDB): L38 I319
• Binding residue (residue number reindexed from 1): L31 I307
• Annotation score: 1

External links

• PDB: RCSB:8w6z, PDBe:8w6z, PDBj:8w6z
• PDBsum: 8w6z