Structure of PDB 6l2c Chain D Binding Site BS01

Receptor Information
>6l2c Chain D (length=398) Species: 451804 (Aspergillus fumigatus A1163) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EIQEAYILSGARTPTAKFNGSFVSVSAPELGAVAIKSAVSKSGVPVEKIT
DVYMGNVLQGAVGQAPARQASMFAGLSPTVESMTVNKVCASGLKAVALAA
QNIQLGLAEAQVAGGMENMSRVPYYLPRSTQLPPFGEIKLQDGLIQDGLW
DVYNQFHMGICAEKTAKKYEISREEQDQYAIQSYQRAQAAWKENKFAEEI
APVTVKGKKGETVVERDEGYENLRIDKMATLKPAFLRDGTGTVTAGNAST
MNDGASALVLGSKAIAREFAQGNRALARIVSTADAAIDPVDFPVAPAKAV
PIALERAGITKDQVAVWEFNEAFAAVIKANEKILGLQNARVNPLGGAISL
GHALGSSGSRILVTLLHQLQPGEYGVAAICNGGGAATAMVVQKLDRVD
Ligand information
Ligand IDCOA
InChIInChI=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
InChIKeyRGJOEKWQDUBAIZ-IBOSZNHHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(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 3.341CC(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 1.5.0CC(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 3.341CC(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 10.04O=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
FormulaC21 H36 N7 O16 P3 S
NameCOENZYME A
ChEMBLCHEMBL1213327
DrugBankDB01992
ZINCZINC000008551087
PDB chain6l2c Chain D Residue 501 [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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PDB6l2c Aspergillus fumigatus Mitochondrial Acetyl Coenzyme A Acetyltransferase as an Antifungal Target.
Resolution2.44 Å
Binding residue
(original residue number in PDB)		C124 Y219 R259 L266 S284 F358
Binding residue
(residue number reindexed from 1)		C89 Y184 R224 L231 S249 F323
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) C124 H387 C415 G417
Catalytic site (residue number reindexed from 1) C89 H352 C380 G382
Enzyme Commision number 2.3.1.9: acetyl-CoA C-acetyltransferase.
Gene Ontology
Molecular Function
GO:0003985 acetyl-CoA C-acetyltransferase activity
GO:0003988 acetyl-CoA C-acyltransferase 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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6l2c, PDBe:6l2c, PDBj:6l2c
PDBsum6l2c
PubMed32005728
UniProtB0XMC1|ER10A_ASPFC Acetyl-CoA acetyltransferase erg10A, mitochondrial (Gene Name=erg10A)

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