Structure of PDB 8i0k Chain B Binding Site BS03

Receptor Information
>8i0k Chain B (length=875) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LVEDHLAVQSLIRAYQIRGHHVAQLDPLGILDADLDSSVPADIISSTDKL
GFYGLDESDLDKVFHLPTTTFIGGQESALPLREIIRRLEMAYCQHIGVEF
MFINDLEQCQWIRQKFETPGIMQFTNEEKRTLLARLVRSTRFEEFLQRKW
SSEKRFGLEGCEVLIPALKTIIDKSSENGVDYVIMGMPHRGRLNVLANVI
RKELEQIFCQFDSKLEAADEGSGDVKYHLGMYHRRINRVTDRNITLSLVA
NPSHLEAADPVVMGKTKAEQFYCGDTEGKKVMSILLHGDAAFAGQGIVYE
TFHLSDLPSYTTHGTVHVVVNNQIGFTTDPRMARSSPYPTDVARVVNAPI
FHVNSDDPEAVMYVCKVAAEWRSTFHKDVVVDLVCYRRNGHNEMDEPMFT
QPLMYKQIRKQKPVLQKYAELLVSQGVVNQPEYEEEISKYDKICEEAFAR
SKDMSCPSTGLTEDILTHIGNVASSVPVENFTIHGGLSRILKTRGEMVKN
RTVDWALAEYMAFGSLLKEGIHIRLSGQDVERGTFSHRHHVLHDQNVDKR
TCIPMNHLWPNQAPYTVCNSSLSEYGVLGFELGFAMASPNALVLWEAQFG
DFHNTAQCIIDQFICPGQAKWVRQNGIVLLLPHGMEGMGPEHSSARPERF
LQMCNDDPDVLPDLKEANFDINQLYDCNWVVVNCSTPGNFFHVLRRQILL
PFRKPLIIFTPKSLLRHPEARSSFDEMLPGTHFQRVIPEDGPAAQNPENV
KRLLFCTGKVYYDLTRERKARDMVGQVAITRIEQLSPFPFDLLLKEVQKY
PNAELAWCQEEHKNQGYYDYVKPRLRTTISRAKPVWYAGRDPAAAPATGN
KKTHLTELQRLLDTAFDLDVFKNFS
Ligand information
Ligand ID8EL
InChIInChI=1S/C12H20N4O7P2S/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-16(8)6-10-5-14-9(2)15-12(10)13/h5H,3-4,6-7H2,1-2H3,(H,20,21)(H2,13,14,15)(H2,17,18,19)
InChIKeyFCUXBJDJFWOWMD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1ncc(CN2CSC(=C2C)CCO[P](O)(=O)O[P](O)(O)=O)c(N)n1
OpenEye OEToolkits 2.0.6Cc1ncc(c(n1)N)CN2CSC(=C2C)CCOP(=O)(O)OP(=O)(O)O
FormulaC12 H20 N4 O7 P2 S
Name2-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-2H-1,3-thiazol-5-yl]ethyl phosphono hydrogen phosphate
ChEMBL
DrugBank
ZINC
PDB chain8i0k Chain B Residue 1102 [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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PDB8i0k Cryo-electron microscopic structure of the 2-oxoglutarate dehydrogenase (E1) with TCAIM complex
Resolution2.86 Å
Binding residue
(original residue number in PDB)		H311 R312 L377 A412 A413 N444 H513
Binding residue
(residue number reindexed from 1)		H189 R190 L255 A290 A291 N322 H391
Annotation score1
Enzymatic activity
Enzyme Commision number 1.2.4.2: oxoglutarate dehydrogenase (succinyl-transferring).
Gene Ontology
Molecular Function
GO:0016624 oxidoreductase activity, acting on the aldehyde or oxo group of donors, disulfide as acceptor
GO:0030976 thiamine pyrophosphate binding

View graph for
Molecular Function
External links
PDB RCSB:8i0k, PDBe:8i0k, PDBj:8i0k
PDBsum8i0k
PubMed
UniProtQ02218|ODO1_HUMAN 2-oxoglutarate dehydrogenase complex component E1 (Gene Name=OGDH)

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