Structure of PDB 5v3w Chain A Binding Site BS01

Receptor Information

>5v3w Chain A (length=277) Species: 1773 (Mycobacterium tuberculosis)

QIDGFVRTLRARPEAGGKVPVFVFHPAGGSTVVYEPLLGRLPADTPMYGF
ERVEGSIEERAQQYVPKLIEMQGDGPYVLVGWSLGGVLAYACAIGLRRLG
KDVRFVGLIDAVRAGEEIPQTKEEIRKRWDRYAAFAEKTFNVTIPAIPYE
QLEELDDEGQVRFVLDAVSQSGVQIPAGIIEHQRTSYLDNRAIDTAQIQP
YDGHVTLYMADRYHDDAIMFEPRYAVRQPDGGWGEYVSDLEVVPIGGEHI
QAIDEPIIAKVGEHMSRALGQIEADRT

Ligand information

• Ligand ID: 2Q5
• InChI: InChI=1S/C12H26O5/c1-9(14)6-15-11(3)8-17-12(4)7-16-10(2)5-13/h9-14H,5-8H2,1-4H3/t9-,10-,11+,12-/m1/s1
• InChIKey: QVHMSMOUDQXMRS-WISYIIOYSA-N
• SMILES:
  CACTVS 3.385: C[C@@H](O)CO[C@@H](C)CO[C@H](C)CO[C@H](C)CO
  ACDLabs 12.01: OC(COC(COC(COC(C)CO)C)C)C
  OpenEye OEToolkits 1.7.6: C[C@H](CO)OC[C@@H](C)OC[C@H](C)OC[C@@H](C)O
  CACTVS 3.385: C[CH](O)CO[CH](C)CO[CH](C)CO[CH](C)CO
  OpenEye OEToolkits 1.7.6: CC(CO)OCC(C)OCC(C)OCC(C)O
• Formula: C12 H26 O5
• Name: (2R)-2-{[(2R)-2-{[(2S)-2-{[(2R)-2-hydroxypropyl]oxy}propyl]oxy}propyl]oxy}propan-1-ol
• ZINC: ZINC000098208234
• PDB chain: 5v3w Chain A Residue 1801

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5v3w Development of a Novel Lead that Targets M. tuberculosis Polyketide Synthase 13.
• Resolution: 1.723 Å
• Binding residue (original residue number in PDB): S1533 V1562 N1640 I1643 Y1663 Y1674
• Binding residue (residue number reindexed from 1): S83 V112 N190 I193 Y213 Y224
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 2.3.1.-

Gene Ontology

Biological Process

• GO:0009058 biosynthetic process

External links

• PDB: RCSB:5v3w, PDBe:5v3w, PDBj:5v3w
• PDBsum: 5v3w
• PubMed: 28669536
• UniProt: I6X8D2|PKS13_MYCTU Polyketide synthase Pks13 (Gene Name=pks13)