Structure of PDB 8i40 Chain C Binding Site BS01

Receptor Information
>8i40 Chain C (length=468) Species: 185431 (Trypanosoma brucei brucei TREU927) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IGLDKVMSLSSAVQDIKNGATLAVGGFGTGGMPHAIMQEIKKMGVRDLII
YSDGAGVDGYGIGVLFENKQINKMIVSYVGNNKIFARQYLEGDVELEFCP
QGSLAERMRAGGAGIPAFYTPTAVGTVLQTGGQITKYDKNGGVLKESTPR
ETRFFGGRLYCLENAIKTDFSIVKAWKGDRCGNLVFRGTARNFNVPVGQC
GQTVIAEVENLVENGDIDPDEVHLPGVYVDRVVVPERYQTLIEHRTVTRG
EEVRQRIARRAALEFANGMYVNLGIGIPTESSNYIPAGVNVVLQSENGLI
GMGPFPTEDKVDADWINAGKQTISHLAGSALFDSATSFAMIRGGHMDLTM
LGALEVAANGDLANFMIPGKLVKGPGGAMDLVSCGTRVVVTTTHCNKNGD
PKIVERCRLPVTGKHCVCRIITEYAVFDVVDGRLVLKEIAEDTTVDQVKK
LTGVGFDADNVITMPLAP
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 chain8i40 Chain C Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8i40 Crystal structure of ligand complexes of ASCT from Trypanosoma brucei and molecular mechanism in comparison with mammalian SCOT.
Resolution2.79 Å
Binding residue
(original residue number in PDB)		I298 I300 E319 A376 L377 N387 A401 N419 K425
Binding residue
(residue number reindexed from 1)		I275 I277 E296 A353 L354 N364 A378 N396 K402
Annotation score3
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
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Cellular Component
External links
PDB RCSB:8i40, PDBe:8i40, PDBj:8i40
PDBsum8i40
PubMed
UniProtQ386P1

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