Structure of PDB 3tzz Chain B Binding Site BS02

Receptor Information
>3tzz Chain B (length=465) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PGVTEEALRLKEAALEELAAQEVTAPLVPLAVSAFLTSRKKAAAAELADW
MQSPEGQASSLESIGRSLSRRNHGRSRAVVLAHDHDEAIKGLRAVAAGKQ
APNVFSVDGPVTTGPVWVLAGFGAQHRKMGKSLYLRNEVFAAWIEKVDAL
VQDELGYSVLELILDDAQDYGIETTQVTIFAIQIALGELLRHHGAKPAAV
IGQSLGEAASAYFAGGLSLRDATRAICSRSHLMGEGEAMLFGEYIRLMAL
VEYSADEIREVFSDFPDLEVCVYAAPTQTVIGGPPEQVDAILARAEAEGK
FARKFATKGASHTSQMDPLLGELTAELQGIKPTSPTCGIFSTVHEGRYIK
PGGEPIHDVEYWKKGLRHSVYFTHGIRNAVDSGHTTFLELAPNPVALMQV
ALTTADAGLHDAQLIPTLARKQDEVSSMVSTMAQLYVYGHDLDIRTLFSR
ASGPQDYANIPPTRF
Ligand information
Ligand IDXPM
InChIInChI=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)
InChIKeySMTKGALBDOEZCA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(O)C(C(=O)O)CCCCCCCCCCCCCC
OpenEye OEToolkits 1.7.2CCCCCCCCCCCCCCC(C(=O)O)C(=O)O
CACTVS 3.370CCCCCCCCCCCCCCC(C(O)=O)C(O)=O
FormulaC17 H32 O4
Nametetradecylpropanedioic acid
ChEMBL
DrugBank
ZINCZINC000059439059
PDB chain3tzz Chain B Residue 2001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB3tzz Biochemical and structural study of the atypical acyltransferase domain from the mycobacterial polyketide synthase pks13
Resolution2.49 Å
Binding residue
(original residue number in PDB)		F719 Q773 S801 L802 R826 M830 G833 E834 L837 T904 S908 H909 M913
Binding residue
(residue number reindexed from 1)		F122 Q176 S204 L205 R229 M233 G236 E237 L240 T307 S311 H312 M316
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) S801 L802 R826 H909 G962
Catalytic site (residue number reindexed from 1) S204 L205 R229 H312 G365
Enzyme Commision number 2.3.1.-
Gene Ontology
Molecular Function
GO:0016740 transferase activity

View graph for
Molecular Function
External links
PDB RCSB:3tzz, PDBe:3tzz, PDBj:3tzz
PDBsum3tzz
PubMed22825853
UniProtO53579

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