Structure of PDB 5gm2 Chain K Binding Site BS02

Receptor Information

>5gm2 Chain K (length=267) Species: 68180 (Streptomyces blastmyceticus)

QEARTPQQQVTADEVGDWYDKFGEVYHLTLGESVHCGLWFPPDAPVPQDM
ELVTMSSQAQDRYTDYLIETLDPKAGQHLLDIGCGTGRTALKAARQRGIA
VSKEQIAAANRLAAGHGLTERLTVADAMRLPYEDESFDCAWAIESLCHMD
RAKALGEAWRVLKPGGDLLVLESVVTEELTEPETALFETLYAANVPPRLG
EFFDIVSGAGFHTLSLKDLSANLAMTMNVFALGVYSRRAELAGLGSAQET
LIRKTRFFMATLRKPAV

Ligand information

• Ligand ID: TEX
• InChI: InChI=1S/C27H39N3O2/c1-8-27(6,13-9-10-17(2)3)21-11-12-22-23-19(15-28-24(21)23)14-20(16-31)29-26(32)25(18(4)5)30(22)7/h8,10-12,15,18,20,25,28,31H,1,9,13-14,16H2,2-7H3,(H,29,32)/t20-,25-,27-/m0/s1
• InChIKey: KISDGNGREAJPQR-OICBGKIFSA-N
• SMILES:
  OpenEye OEToolkits 2.0.4: CC(C)C1C(=O)NC(Cc2c[nH]c3c2c(ccc3C(C)(CCC=C(C)C)C=C)N1C)CO
  CACTVS 3.385: CC(C)[CH]1N(C)c2ccc(c3[nH]cc(C[CH](CO)NC1=O)c23)[C](C)(CCC=C(C)C)C=C
  CACTVS 3.385: CC(C)[C@@H]1N(C)c2ccc(c3[nH]cc(C[C@@H](CO)NC1=O)c23)[C@](C)(CCC=C(C)C)C=C
  OpenEye OEToolkits 2.0.4: CC(C)[C@H]1C(=O)N[C@@H](Cc2c[nH]c3c2c(ccc3[C@](C)(CCC=C(C)C)C=C)N1C)CO
  ACDLabs 12.01: c1cc(c3c2c1N(C)C(C(=O)NC(Cc2cn3)CO)C(C)C)C(C)([C@H]=C)CC\C=C(/C)C
• Formula: C27 H39 N3 O2
• Name: (2S,5S)-9-[(3R)-3,7-dimethylocta-1,6-dien-3-yl]-5-(hydroxymethyl)-1-methyl-2-(propan-2-yl)-1,2,4,5,6,8-hexahydro-3H-[1,4]diazonino[7,6,5-cd]indol-3-one;
  Teleocidin A 1
• ChEMBL: CHEMBL5172923
• ZINC: ZINC000031333229
• PDB chain: 5gm2 Chain I Residue 302

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5gm2 Crystal structure and enantioselectivity of terpene cyclization in SAM-dependent methyltransferase TleD
• Resolution: 2.8 Å
• Binding residue (original residue number in PDB): Y28 L32 H37
• Binding residue (residue number reindexed from 1): Y26 L30 H35
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0008168 methyltransferase activity
• GO:0008757 S-adenosylmethionine-dependent methyltransferase activity

External links

• PDB: RCSB:5gm2, PDBe:5gm2, PDBj:5gm2
• PDBsum: 5gm2
• PubMed: 27613858
• UniProt: A0A077K7L1