Structure of PDB 3zbn Chain D Binding Site BS01

Receptor Information
>3zbn Chain D (length=430) Species: 5665 (Leishmania mexicana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ASRVFIVGGHITPFVGKGSPLFIDKKHPDFGKKKNMTLEEILATTVQGTM
EHSGLSGREGIVDQVVVGNFLGELFSSQGHLGPAAIGSLTYGQAGSKNPL
MYKPAMRVEGAAASGGLAVISAMNALKSGSADITLAVGVEVQTTASARVG
GDYLARAADYQRQRQLDDFTFPCLFAKRMKYIAEHNHFTMEDTARVAAKA
YANGNKNPLAHMHTRKLTFEQCNGEDPSNVKFLGNETYKEYLRMTDCSQV
SDGGAGVVLANEEGLRKMGLSPNDSRLVEIKSIACAVSNLYEDPDDACCM
FTSRQAAQKALSMANIKPSDLNVAEVHDCFTIAEMLMYEALGIAEYGHAK
DLIRNGDTTLEGRIPVNTGGGLLSFGHPVGATGIKQIMEVYRQMKGQCEA
YQMKKIPALGATLNMGGDDKTAVSAVLQNI
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 chain3zbn Chain D Residue 1442 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3zbn Crystal Structures of Scp2-Thiolases of Trypanosomatidae, Human Pathogens Causing Widespread Tropical Diseases: The Importance for Catalysis of the Cysteine of the Unique Hdcf Loop.
Resolution2.45 Å
Binding residue
(original residue number in PDB)		V241 S259 V261
Binding residue
(residue number reindexed from 1)		V230 S248 V250
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) A123
Catalytic site (residue number reindexed from 1) A112
Enzyme Commision number 2.3.1.176: propanoyl-CoA C-acyltransferase.
Gene Ontology
Molecular Function
GO:0003988 acetyl-CoA C-acyltransferase activity
GO:0008289 lipid binding
GO:0016746 acyltransferase activity
GO:0016747 acyltransferase activity, transferring groups other than amino-acyl groups
Biological Process
GO:0006869 lipid transport
Cellular Component
GO:0005777 peroxisome

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3zbn, PDBe:3zbn, PDBj:3zbn
PDBsum3zbn
PubMed23909465
UniProtE9AW84

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