Structure of PDB 2x8m Chain A Binding Site BS01

Receptor Information

>2x8m Chain A (length=311) Species: 171101 (Streptococcus pneumoniae R6)

NTTGGRFVDKDNRKYYVKDDHKAIYWHKIDGKTYYFGDIGEMVVGWQYLE
IPGTGYRDNLFDNQPVNEIGLQEKWYYFGQDGALLEQTDKQVLEAKTSEN
TGKVYGEQYPLSAEKRTYYFDNNYAVKTGWIYEDGNWYYLNKLGNFGDDS
YNPLPIGEVAKGWTQDFHVTIDIDRSKPAPWYYLDASGKMLTDWQKVNGK
WYYFGSSGSMATGWKYVRGKWYYLDNKNGDMKTGWQYLGNKWYYLRSSGA
MVTGWYQDGLTWYYLNAGNGDMKTGWFQVNGKWYYAYSSGALAVNTTVDG
YSVNYNGEWVQ

Ligand information

• Ligand ID: X8M
• InChI: InChI=1S/C20H30NO3/c1-14(2)21(3)16-9-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-5-4-6-8-15/h4-8,14,16-19,22H,9-13H2,1-3H3/q+1/t16-,17+,18+,19-,21-/m0/s1
• InChIKey: OEXHQOGQTVQTAT-KKKDIUQISA-N
• SMILES:
  OpenEye OEToolkits 1.6.1: CC(C)[N+]1(C2CCC1CC(C2)OC(=O)C(CO)c3ccccc3)C
  OpenEye OEToolkits 1.6.1: CC(C)[N+]1([C@H]2CC[C@@H]1CC(C2)OC(=O)[C@@H](CO)c3ccccc3)C
  CACTVS 3.352: CC(C)[N+]1(C)[CH]2CC[CH]1C[CH](C2)OC(=O)[CH](CO)c3ccccc3
  CACTVS 3.352: CC(C)[N@@+]1(C)[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)[C@@H](CO)c3ccccc3
  ACDLabs 10.04: O=C(OC2CC1[N+](C)(C(CC1)C2)C(C)C)C(c3ccccc3)CO
• Formula: C20 H30 N O3
• Name: IPRATROPIUM;
  (3-ENDO,8-ANTI)-3-{[(2R)-3-HYDROXY-2-PHENYLPROPANOYL]OXY}-8-METHYL-8-(1-METHYLETHYL)-8-AZONIABICYCLO[3.2.1]OCTANE
• ZINC: ZINC000253476026
• PDB chain: 2x8m Chain A Residue 1314

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2x8m Crystal Structures of Cbpf Complexed with Atropine and Ipratropium Reveal Clues for the Design of Novel Antimicrobials Against Streptococcus Pneumoniae.
• Resolution: 1.85 Å
• Binding residue (original residue number in PDB): W163 W181 N198 N228
• Binding residue (residue number reindexed from 1): W163 W181 N198 N228
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): V126
• Catalytic site (residue number reindexed from 1): V126

External links

• PDB: RCSB:2x8m, PDBe:2x8m, PDBj:2x8m
• PDBsum: 2x8m
• PubMed: 24036328
• UniProt: Q8DR52