Structure of PDB 6bjb Chain A Binding Site BS01

Receptor Information

>6bjb Chain A (length=384) Species: 6253 (Ascaris suum)

RPITDVVFVGAARTPIGSFRSAFNNVPVTVLGREALKGALKNANVKPSLV
QEAFIGVVVPSNAGQGPARQVVLGAGCDVSTVVTAVNKMSASGMKAIACA
ASILQLDLQEMVVAGGMESMSCVPFYLPRGEIPFGGTKLIDGIPRDGLND
VYNDILMGACADKVAKQFAITREEQDKYAILSYKRSAAAWKEGIFAKEII
PLEVTITVEEDEEYKKVNFEKIPKLKPAFTSEGSVTAANASTLNDGAAMV
VMTTVDGAKKHGLKPLARMLAYGDAATHPIDFGIAPASVIPKVLKLAGLQ
IKDIDLWEINEAFAVVPLYTMKTLGLDESKVNIHGGAVSLGHPIGMSGAR
IVGHLVHTLKPGQKGCAAICNGGGGAGGMIIEKL

Ligand information

• Ligand ID: 1VU
• InChI: InChI=1S/C24H40N7O17P3S/c1-4-15(33)52-8-7-26-14(32)5-6-27-22(36)19(35)24(2,3)10-45-51(42,43)48-50(40,41)44-9-13-18(47-49(37,38)39)17(34)23(46-13)31-12-30-16-20(25)28-11-29-21(16)31/h11-13,17-19,23,34-35H,4-10H2,1-3H3,(H,26,32)(H,27,36)(H,40,41)(H,42,43)(H2,25,28,29)(H2,37,38,39)/t13-,17-,18-,19+,23-/m1/s1
• InChIKey: QAQREVBBADEHPA-IEXPHMLFSA-N
• SMILES:
  OpenEye OEToolkits 1.7.6: CCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O
  CACTVS 3.385: CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23
  ACDLabs 12.01: O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)CC
  CACTVS 3.385: CCC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23
  OpenEye OEToolkits 1.7.6: CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O
• Formula: C24 H40 N7 O17 P3 S
• Name: propionyl Coenzyme A
• DrugBank: DB02912
• ZINC: ZINC000008551120
• PDB chain: 6bjb Chain A Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6bjb Structural and Biochemical Studies of Substrate Selectivity in Ascaris suum Thiolases.
• Resolution: 1.50001 Å
• Binding residue (original residue number in PDB): S91 L149 M158 Y184 N224 K227 I228 L231 A243 A244 S247 F288 A318 F319 H348 C376 N377 G378
• Binding residue (residue number reindexed from 1): S90 L148 M157 Y183 N218 K221 I222 L225 A237 A238 S241 F282 A312 F313 H342 C370 N371 G372
• Annotation score: 3

Enzymatic activity

• Catalytic site (original residue number in PDB): S91 H348 C376 G378
• Catalytic site (residue number reindexed from 1): S90 H342 C370 G372

Gene Ontology

Molecular Function

• GO:0003985 acetyl-CoA C-acetyltransferase activity
• GO:0016746 acyltransferase activity
• GO:0016747 acyltransferase activity, transferring groups other than amino-acyl groups
• GO:0046872 metal ion binding

Biological Process

• GO:0006635 fatty acid beta-oxidation

Cellular Component

• GO:0005739 mitochondrion

External links

• PDB: RCSB:6bjb, PDBe:6bjb, PDBj:6bjb
• PDBsum: 6bjb
• PubMed: 29381332
• UniProt: F1KYX0