Structure of PDB 5lnq Chain B Binding Site BS01

Receptor Information
>5lnq Chain B (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 IDCAA
InChIInChI=1S/C25H40N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-12,14,18-20,24,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t14-,18-,19-,20+,24-/m1/s1
InChIKeyOJFDKHTZOUZBOS-CITAKDKDSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(=O)CC(=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
CACTVS 3.341CC(=O)CC(=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 1.5.0CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(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)O
OpenEye OEToolkits 1.5.0CC(=O)CC(=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
ACDLabs 10.04O=C(C)CC(=O)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
FormulaC25 H40 N7 O18 P3 S
NameACETOACETYL-COENZYME A
ChEMBL
DrugBankDB03059
ZINCZINC000096014521
PDB chain5lnq Chain B Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5lnq Crystallographic substrate binding studies of Leishmania mexicana SCP2-thiolase (type-2): unique features of oxyanion hole-1.
Resolution1.98 Å
Binding residue
(original residue number in PDB)		K28 A123 R159 L165 A168 F182 P183 V241 C258 S259 V261 H388 G428
Binding residue
(residue number reindexed from 1)		K17 A112 R148 L154 A157 F171 P172 V230 C247 S248 V250 H377 G417
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
View graph for
Cellular Component
External links
PDB RCSB:5lnq, PDBe:5lnq, PDBj:5lnq
PDBsum5lnq
PubMed28062645
UniProtE9AW84

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