Structure of PDB 5bz4 Chain B Binding Site BS01

Receptor Information

>5bz4 Chain B (length=398) Species: 246196 (Mycolicibacterium smegmatis MC2 155)

MRDAVICEPVRTPIGRYGGMFRSLTAVDLGVTALKGLLERTGIAADQVED
VILGHCYPNSEAPAIGRVVALDAGLPITVPGMQVDRRCGSGLQAVIQACL
QVRSGDHDLVVAGGAESMSNVAFYSTDMRWGGARTGVQIHDGLARGRTTA
GGKFHPVPGGMLETAENLRREYHISRTEQDELAVRSHQRAVAAQSEGVLA
EEIIPVPVREETISVDEHPRADTTVEALAKLKPVLLKQDPEATVTAGNSS
GQNDAASMCIVTTPEKAAELGLKPLVRLVSWGSAGVAPDLMGIGPVPATE
VALAKAGLTLADIDLIELNEAFAAQALAVMREWKFGEADHERTNVRGSGI
SLGHPVGATGGRMLATLARELHRREARYGLETMCIGGGQGLAAVFERV

Ligand information

• Ligand ID: COA
• InChI: InChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16+,20-/m1/s1
• InChIKey: RGJOEKWQDUBAIZ-IBOSZNHHSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O
  CACTVS 3.341: CC(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)[C@@H](O)C(=O)NCCC(=O)NCCS
  OpenEye OEToolkits 1.5.0: CC(C)(CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O
  CACTVS 3.341: CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC(=O)NCCS
  ACDLabs 10.04: O=C(NCCS)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O
• Formula: C21 H36 N7 O16 P3 S
• Name: COENZYME A
• ChEMBL: CHEMBL1213327
• DrugBank: DB01992
• ZINC: ZINC000008551087
• PDB chain: 5bz4 Chain B Residue 501

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5bz4 Structural characterization of a mitochondrial 3-ketoacyl-CoA (T1)-like thiolase from Mycobacterium smegmatis
• Resolution: 2.43 Å
• Binding residue (original residue number in PDB): R149 M163 R226 L234 A252 G253 S256 Q258 H360
• Binding residue (residue number reindexed from 1): R147 M161 R220 L228 A246 G247 S250 Q252 H354
• Annotation score: 3

Enzymatic activity

• Catalytic site (original residue number in PDB): C90 H360 C390 G392
• Catalytic site (residue number reindexed from 1): C88 H354 C384 G386
• Enzyme Commision number: 2.3.1.9: acetyl-CoA C-acetyltransferase.

Gene Ontology

Molecular Function

• GO:0016746 acyltransferase activity
• GO:0016747 acyltransferase activity, transferring groups other than amino-acyl groups

External links

• PDB: RCSB:5bz4, PDBe:5bz4, PDBj:5bz4
• PDBsum: 5bz4
• PubMed: 26627655
• UniProt: A0QUH3