Structure of PDB 3pty Chain A Binding Site BS01

Receptor Information

>3pty Chain A (length=284) Species: 1773 (Mycobacterium tuberculosis)

SVGRSNLQALAGKTCGLAEDVLVELDPNAGMLAPVTAPLADALGAGLSEA
FTPNGIPADVGTTAAPGINGSRARLPYNLDPARTPVLGSWRAGVQVPAML
RSGWYRLPTNEQRDRAPLLVVTAAGRFDSREVRLQWATDEQAAAGHHGGS
MEFADVGAAPAWRNLRAPLSAIPSTATQVRLVADDQDLAPQHWIALTPPR
IPRVRTLQNVVGAADPVFLDWLVGLAFPCQRPFGHQYGVDETPKWRILPD
RITELLMRATTVASYLKDDWFRDWGALQRLTPYY

Ligand information

• Ligand ID: AFO
• InChI: InChI=1S/C13H26O5/c1-2-3-4-5-6-7-8-17-13-12(16)11(15)10(9-14)18-13/h10-16H,2-9H2,1H3/t10-,11-,12+,13+/m1/s1
• InChIKey: DULPXMOVQIYGDB-NDBYEHHHSA-N
• SMILES:
  CACTVS 3.370: CCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O
  OpenEye OEToolkits 1.7.0: CCCCCCCCOC1C(C(C(O1)CO)O)O
  OpenEye OEToolkits 1.7.0: CCCCCCCCO[C@@H]1[C@H]([C@@H]([C@H](O1)CO)O)O
  ACDLabs 12.01: O(CCCCCCCC)C1OC(C(O)C1O)CO
  CACTVS 3.370: CCCCCCCCO[CH]1O[CH](CO)[CH](O)[CH]1O
• Formula: C13 H26 O5
• Name: octyl alpha-D-arabinofuranoside;
  octyl alpha-D-arabinoside;
  octyl D-arabinoside;
  octyl arabinoside
• ZINC: ZINC000058650021
• PDB chain: 3pty Chain A Residue 1

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3pty The C-Terminal Domain of the Arabinosyltransferase Mycobacterium tuberculosis EmbC Is a Lectin-Like Carbohydrate Binding Module.
• Resolution: 2.0 Å
• Binding residue (original residue number in PDB): G737 N740 R1055
• Binding residue (residue number reindexed from 1): G3 N6 R272
• Annotation score: 1
• Binding affinity: PDBbind-CN: -logKd/Ki=5.44,Kd=3.65uM

Enzymatic activity

• Enzyme Commision number: 2.4.2.-

External links

• PDB: RCSB:3pty, PDBe:3pty, PDBj:3pty
• PDBsum: 3pty
• PubMed: 21383969
• UniProt: P9WNL5|EMBC_MYCTU Probable arabinosyltransferase C (Gene Name=embC)