Structure of PDB 3tzz Chain A Binding Site BS01

Receptor Information

>3tzz Chain A (length=463) Species: 1773 (Mycobacterium tuberculosis)

LPGVTEEALRLKEAALEELAAQEVTAPLVPLAVSAFLTSRKKAAAAELAD
WMQSPEGQASSLESIGRSLSRRNHGRSRAVVLAHDHDEAIKGLRAVAAGK
QAPNVFSVDGPVTTGPVWVLAGFGAQHRKMGKSLYLRNEVFAAWIEKVDA
LVQDELGYSVLELILDDAQDYGIETTQVTIFAIQIALGELLRHHGAKPAA
VIGQSLGEAASAYFAGGLSLRDATRAICSRSHLMGEGEAMLFGEYIRLMA
LVEYSADEIREVFSDFPDLEVCVYAAPTQTVIGGPPEQVDAILARAEAEG
KFARKFATKGASHTSQMDPLLGELTAELQGIKPTSPTCGIFSTVHEGRYI
KPGGEPIHDVEYWKKGLRHSVYFTHGIRNAVDSGHTTFLELAPNPVALMQ
VALTTADAGLHDAQLIPTLARKQDEVSSMVSTMAQLYVYGHDLDIRTLFS
RASGPQDYANIPP

Ligand information

• Ligand ID: XPM
• InChI: InChI=1S/C17H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16(18)19)17(20)21/h15H,2-14H2,1H3,(H,18,19)(H,20,21)
• InChIKey: SMTKGALBDOEZCA-UHFFFAOYSA-N
• SMILES:
  ACDLabs 12.01: O=C(O)C(C(=O)O)CCCCCCCCCCCCCC
  OpenEye OEToolkits 1.7.2: CCCCCCCCCCCCCCC(C(=O)O)C(=O)O
  CACTVS 3.370: CCCCCCCCCCCCCCC(C(O)=O)C(O)=O
• Formula: C17 H32 O4
• Name: tetradecylpropanedioic acid
• ZINC: ZINC000059439059
• PDB chain: 3tzz Chain A Residue 2001

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3tzz Biochemical and structural study of the atypical acyltransferase domain from the mycobacterial polyketide synthase pks13
• Resolution: 2.49 Å
• Binding residue (original residue number in PDB): F719 S801 L802 R826 M830 G833 E834 L837 G906 S908 H909 Q912 M913
• Binding residue (residue number reindexed from 1): F123 S205 L206 R230 M234 G237 E238 L241 G310 S312 H313 Q316 M317
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): S801 L802 R826 H909 G962
• Catalytic site (residue number reindexed from 1): S205 L206 R230 H313 G366
• Enzyme Commision number: 2.3.1.-

Gene Ontology

Molecular Function

• GO:0016740 transferase activity

External links

• PDB: RCSB:3tzz, PDBe:3tzz, PDBj:3tzz
• PDBsum: 3tzz
• PubMed: 22825853
• UniProt: O53579