Structure of PDB 8rth Chain E Binding Site BS01

Receptor Information
>8rth Chain E (length=666) Species: 5691 (Trypanosoma brucei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DFKKVLVANRGEIACRVFRTCREMNIRTVAVCCEGEPNAKHVLEADEAFV
LGPPPASTSYLRGDRIICAAKKLQADAVHPGYGFLSENAEFASAVLAAGL
KFVGPPPAAMLSMGSKSESKRIMEAAGVPIVPGYYGEDQNPDRLLHEAKT
IGFPVLIKAVSGGGGKGMKIVMEETEFHLMLESAKREAINFFKDDRVILE
RYVMHPRHIECQIFFDSFGNGVFFFERDCSVQRRHQKVIEEAPAPGLSVD
MRRRIGDVALTAARAVGYVGAGTVEFIFDTEKDEFFFMEMNTRLQVEHPV
TEQCQVRGRPLDLVRLQLQTAMGLPLGFRQEDISMSGASVEARIYAESPR
NGFLPVGGRLRYLKEPPQGNRGTVKVRLDTGFRAGDDVLVHYDPMIAKLV
VWGDNRATALEGLRTALASYHIVGVETNIDFLQCCLSNPGFVEGGVTTRF
IEDNSVNLLQPREIPNNVLALAAVSYLCSQRGTSTLFWPNRQISQGVCFT
VGGNPVVVRVTVSTKMCFTCDFDSSSVTVYVESTTNMPDSSTFIRVTVDG
ETRFGFTSFVTDSEVAVALPQGFYTLALQPLATDFGSTSAQANGSASVLS
PMPGKVTKLLVADGTLVQQGQAILILEAMKMEHVVKASCDGEVKFCVHAD
GIVGGSTLLAHIASAA
Ligand information
Ligand IDBTI
InChIInChI=1S/C10H16N2O2S/c13-5-3-1-2-4-8-9-7(6-15-8)11-10(14)12-9/h5,7-9H,1-4,6H2,(H2,11,12,14)/t7-,8-,9-/m0/s1
InChIKeyARDNWGMSCXSPBF-CIUDSAMLSA-N
SMILES
SoftwareSMILES
CACTVS 3.341O=CCCCC[CH]1SC[CH]2NC(=O)N[CH]12
CACTVS 3.341O=CCCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12
OpenEye OEToolkits 1.5.0C1[C@H]2[C@@H]([C@@H](S1)CCCCC=O)NC(=O)N2
ACDLabs 10.04O=C1NC2C(SCC2N1)CCCCC=O
OpenEye OEToolkits 1.5.0C1C2C(C(S1)CCCCC=O)NC(=O)N2
FormulaC10 H16 N2 O2 S
Name5-(HEXAHYDRO-2-OXO-1H-THIENO[3,4-D]IMIDAZOL-6-YL)PENTANAL
ChEMBL
DrugBankDB07497
ZINCZINC000036470912
PDB chain8rth Chain E Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8rth The cryo-EM structure of trypanosome 3-methylcrotonyl-CoA carboxylase provides mechanistic and dynamic insights into its enzymatic function
Resolution2.37 Å
Binding residue
(original residue number in PDB)		M640 K641
Binding residue
(residue number reindexed from 1)		M629 K630
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004485 methylcrotonoyl-CoA carboxylase activity
GO:0005524 ATP binding
GO:0009374 biotin binding
GO:0016874 ligase activity
GO:0046872 metal ion binding
Biological Process
GO:0019856 pyrimidine nucleobase biosynthetic process
Cellular Component
GO:0005737 cytoplasm
GO:0005739 mitochondrion
GO:0005929 cilium

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8rth, PDBe:8rth, PDBj:8rth
PDBsum8rth
PubMed38593794
UniProtQ57YQ4

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