Structure of PDB 8rth Chain D Binding Site BS01

Receptor Information
>8rth Chain D (length=542) Species: 5691 (Trypanosoma brucei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EVYLFHPAQYESAPATTRPNVLHYPAESTNPEFKANTERMKALTAELRRR
VQVIVDGDSEADKRARDRHISRGKLLVHQRIEKLVDPMSPFLELSQLAGG
DLYPGEACHRGGILTGIGVVHGMRVMIVANDATVKGGTYYPITVKKHLRA
QRIAEENRLPCIYLVDSGGANLGMQGDVFPDEQHFGRIFFNQANMSAKGI
AQIATVMGSCTAGGAYVPAMSDESIIVKGNGTIFLGGPPLVFAATGEEVT
PEELGGADVHCRASGVTDYFATDDLHALYLTRRIVANLNRNDCERPCRGR
EFTPPLYDPSEIGGFIPDMGADVVKGFDVRAVIARLVDGSEFDEFKKLYG
DTLVCGFARFEGMLVGIVANNGILYSESALKGAHFVELCSHRNIPLLFLQ
NITGFMVGKTYEEGGIAKNGAKLVTAVSTTHVPKITIIIGGSYGAGNYGM
CGRAFGPRFLFMWPNARISVMGGNQAATVLALTNSKLRENEVQDFKAKVR
SKYEYEGSCYYSTARLWDDGVIAPEDTRAVVVQALLSTLSAP
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)		T462 G463 F464 N533 Q534
Binding residue
(residue number reindexed from 1)		T403 G404 F405 N474 Q475
Annotation score1
Enzymatic activity
Enzyme Commision number 6.4.1.4: methylcrotonoyl-CoA carboxylase.
Gene Ontology
Molecular Function
GO:0004485 methylcrotonoyl-CoA carboxylase activity
GO:0016874 ligase activity
Biological Process
GO:0006552 L-leucine catabolic process
Cellular Component
GO:0005739 mitochondrion
GO:1905202 methylcrotonoyl-CoA carboxylase complex

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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
UniProtQ385A6

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