Structure of PDB 8i3y Chain A Binding Site BS01

Receptor Information
>8i3y Chain A (length=459) Species: 185431 (Trypanosoma brucei brucei TREU927) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GLDKVMSLSSAVQDIKNGATLAVGGFGTGGMPHAIMQEIKKMGVRDLIIY
SDGAGVDGYGIGVLFENKQINKMIVSYVGNNKIFARQYLEGDVELEFCPQ
GSLAERMRAGGAGIPAFYTPTAVGTVLQTGGQITKYDKNGGVLKESTPRE
TRFFGGRLYCLENAIKTDFSIVKAWKGDRCGNLVFRGTARNFNVPVGQCG
QTVIAEVENLVENGDIDPDEVHLPGVYVDRVVVPERYQTLIEHRTVTRRI
ARRAALEFANGMYVNLGIGIPTESSNYIPAGVNVVLQSENGLIGMGPFPT
EDKVDADWINAGKQTISHLAGSALFDSATSFAMIRGGHMDLTMLGALEVA
ANGDLANFMIPGKLVKGPGGAMDLVSCGTRVVVTTTHCNKNGDPKIVERC
RLPVTGKHCVCRIITEYAVFDVVDGRLVLKEIAEDTTVDQVKKLTGVGFD
ADNVITMPL
Ligand information
Ligand IDSCA
InChIInChI=1S/C25H40N7O19P3S/c1-25(2,20(38)23(39)28-6-5-14(33)27-7-8-55-16(36)4-3-15(34)35)10-48-54(45,46)51-53(43,44)47-9-13-19(50-52(40,41)42)18(37)24(49-13)32-12-31-17-21(26)29-11-30-22(17)32/h11-13,18-20,24,37-38H,3-10H2,1-2H3,(H,27,33)(H,28,39)(H,34,35)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/t13-,18-,19-,20+,24-/m1/s1
InChIKeyVNOYUJKHFWYWIR-ITIYDSSPSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)CCC(=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
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)NCCSC(=O)CCC(=O)O)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)NCCSC(=O)CCC(O)=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)NCCSC(=O)CCC(O)=O
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)NCCSC(=O)CCC(=O)O)O
FormulaC25 H40 N7 O19 P3 S
NameSUCCINYL-COENZYME A
ChEMBL
DrugBankDB03699
ZINCZINC000008551116
PDB chain8i3y Chain A Residue 601 [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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PDB8i3y Crystal structure of ASCT from Trypanosoma brucei in complex with Succinyl-CoA.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		F36 Y87 G297 I298 G299 E319 A341 K343 N387 G399 G400 A401 N419 K420 K425
Binding residue
(residue number reindexed from 1)		F26 Y77 G267 I268 G269 E289 A311 K313 N357 G369 G370 A371 N389 K390 K395
Annotation score4
Enzymatic activity
Enzyme Commision number 2.8.3.5: 3-oxoacid CoA-transferase.
Gene Ontology
Molecular Function
GO:0008260 succinyl-CoA:3-oxo-acid CoA-transferase activity
GO:0008410 CoA-transferase activity
GO:0016740 transferase activity
GO:0046872 metal ion binding
Biological Process
GO:0046950 cellular ketone body metabolic process
GO:0046952 ketone body catabolic process
Cellular Component
GO:0005737 cytoplasm
GO:0005739 mitochondrion

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8i3y, PDBe:8i3y, PDBj:8i3y
PDBsum8i3y
PubMed
UniProtQ386P1

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