Structure of PDB 2x8p Chain A Binding Site BS02

Receptor Information

>2x8p Chain A (length=311) Species: 171101 (Streptococcus pneumoniae R6)

NTTGGRFVDKDNRKYYVKDDHKAIYWHKIDGKTYYFGDIGEMVVGWQYLE
IPGTGYRDNLFDNQPVNEIGLQEKWYYFGQDGALLEQTDKQVLEAKTSEN
TGKVYGEQYPLSAEKRTYYFDNNYAVKTGWIYEDGNWYYLNKLGNFGDDS
YNPLPIGEVAKGWTQDFHVTIDIDRSKPAPWYYLDASGKMLTDWQKVNGK
WYYFGSSGSMATGWKYVRGKWYYLDNKNGDMKTGWQYLGNKWYYLRSSGA
MVTGWYQDGLTWYYLNAGNGDMKTGWFQVNGKWYYAYSSGALAVNTTVDG
YSVNYNGEWVQ

Ligand information

• Ligand ID: OIN
• InChI: InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15-,16-/m1/s1
• InChIKey: RKUNBYITZUJHSG-QKPAOTATSA-N
• SMILES:
  ACDLabs 10.04: O=C(OC2CC1N(C)C(CC1)C2)C(c3ccccc3)CO
  OpenEye OEToolkits 1.5.0: CN1C2CCC1CC(C2)OC(=O)C(CO)c3ccccc3
  CACTVS 3.341
  OpenEye OEToolkits 1.5.0: CN1[C@H]2CC[C@@H]1CC(C2)OC(=O)[C@H](CO)c3ccccc3
  CACTVS 3.341: CN1[CH]2CC[CH]1CC(C2)OC(=O)[CH](CO)c3ccccc3
• Formula: C17 H23 N O3
• Name: (1R,5S)-8-METHYL-8-AZABICYCLO[3.2.1]OCT-3-YL (2R)-3-HYDROXY-2-PHENYLPROPANOATE;
  ATROPINE
• ChEMBL: CHEMBL1234973
• ZINC: ZINC000100068360
• PDB chain: 2x8p Chain A Residue 1315

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2x8p Crystal Structures of Cbpf Complexed with Atropine and Ipratropium Reveal Clues for the Design of Novel Antimicrobials Against Streptococcus Pneumoniae.
• Resolution: 2.27 Å
• Binding residue (original residue number in PDB): W163 W181 K227 N228
• Binding residue (residue number reindexed from 1): W163 W181 K227 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:2x8p, PDBe:2x8p, PDBj:2x8p
• PDBsum: 2x8p
• PubMed: 24036328
• UniProt: Q8DR52