Structure of PDB 5dm2 Chain A Binding Site BS02

Receptor Information

>5dm2 Chain A (length=258) Species: 536229 (Bacillus pumilus ATCC 7061)

IQEKIKELEVKRALAQSWFSDPDKRKISSNYDNRETPFTRFLSAETFTSY
YQLTFKKTPVSILDIGCGQGQMLEYISKQLPLADLTGIDSSEEAIHCANK
LNIKANFICTDIKNFSSHAKIYDVILIHLCFGLFENPIELLEQLLPYLSN
ESMIYIVDLNRDSIESGLSSVQSKEEELYIYDQYHASLTLSEFEQLLTYI
TKPREDMMYKIGTSIIGGFSPFSMEFLSLIGNGNLQQTLRQAPDQYPVLL
HAWLIKNR

Ligand information

• Ligand ID: 5D9
• InChI: InChI=1S/C19H25N7O3S2/c1-4-28-18(27)13-9-31-17(25-13)14-10(2)29-15(26-14)12-8-30-16(24-12)11(22-3)6-5-7-23-19(20)21/h8-9,11,22H,4-7H2,1-3H3,(H4,20,21,23)/t11-/m0/s1
• InChIKey: BCNLEAFCBBRVEB-NSHDSACASA-N
• SMILES:
  OpenEye OEToolkits 1.9.2: CCOC(=O)c1csc(n1)c2c(oc(n2)c3csc(n3)C(CCCNC(=N)N)NC)C
  ACDLabs 12.01: O=C(c1nc(sc1)c2nc(oc2C)c3csc(n3)C(CCCN/C(N)=N)NC)OCC
  CACTVS 3.385: CCOC(=O)c1csc(n1)c2nc(oc2C)c3csc(n3)[CH](CCCNC(N)=N)NC
  CACTVS 3.385: CCOC(=O)c1csc(n1)c2nc(oc2C)c3csc(n3)[C@H](CCCNC(N)=N)NC
  OpenEye OEToolkits 1.9.2: [H]/N=C(/N)\NCCC[C@@H](c1nc(cs1)c2nc(c(o2)C)c3nc(cs3)C(=O)OCC)NC
• Formula: C19 H25 N7 O3 S2
• Name: ethyl 2-(2-{2-[(1S)-4-carbamimidamido-1-(methylamino)butyl]-1,3-thiazol-4-yl}-5-methyl-1,3-oxazol-4-yl)-1,3-thiazole-4-carboxylate
• ZINC: ZINC000263620261
• PDB chain: 5dm2 Chain A Residue 302

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5dm2 Insights into methyltransferase specificity and bioactivity of derivatives of the antibiotic plantazolicin.
• Resolution: 1.5 Å
• Binding residue (original residue number in PDB): D33 T37 T40 L130 D159 Y180 I181 Q184 Y247 V253
• Binding residue (residue number reindexed from 1): D32 T36 T39 L129 D158 Y179 I180 Q183 Y246 V248
• Annotation score: 1

External links

• PDB: RCSB:5dm2, PDBe:5dm2, PDBj:5dm2
• PDBsum: 5dm2
• PubMed: 25635336