Structure of PDB 8ct4 Chain A Binding Site BS02

Receptor Information
>8ct4 Chain A (length=464) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MTHYDVVVLGAGPGGYVAAIRAAQLGLSTAIVEPKYWGGVCLNVGCIPSK
ALLRNAELVHIFTKDAKAFGISGEVTFDYGIAYDRSRKVAEGRVAGVHFL
MKKNKITEIHGYGTFADANTLLVDLNDGGTESVTFDNAIIATGSSTRLVP
GTSLSANVVTYEEQILSRELPKSIIIAGAGAIGMEFGYVLKNYGVDVTIV
EFLPRALPNEDADVSKEIEKQFKKLGVTILTATKVESIADGGSQVTVTVT
KDGVAQELKAEKVLQAIGFAPNVEGYGLDKAGVALTDRKAIGVDDYMRTN
VGHIYAIGDVNGLLQLAHVAEAQGVVAAETIAGAETLTLGDHRMLPRATF
CQPNVASFGLTEQQARNEGYDVVVAKFPFTANAKAHGVGDPSGFVKLVAD
AKHGELLGGHLVGHDVAELLPELTLAQRWDLTASELARNVHTHPTMSEAL
QECFHGLVGHMINF
Ligand information
Ligand IDOU6
InChIInChI=1S/C24H25N5O5S/c1-15-7-16-9-18(11-25)27-24(16)22(8-15)35(31,32)28(2)12-23(30)26-17-3-4-20-21(10-17)34-6-5-29(20)19-13-33-14-19/h3-4,7-10,19,27H,5-6,12-14H2,1-2H3,(H,26,30)
InChIKeyLICCSNABLLQTEJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc2cc([nH]c2c(c1)S(=O)(=O)N(C)CC(=O)Nc3ccc4c(c3)OCCN4C5COC5)C#N
ACDLabs 12.01Cc1cc(c2[NH]c(C#N)cc2c1)S(=O)(=O)N(C)CC(=O)Nc1cc2OCCN(C3COC3)c2cc1
CACTVS 3.385CN(CC(=O)Nc1ccc2N(CCOc2c1)C3COC3)[S](=O)(=O)c4cc(C)cc5cc([nH]c45)C#N
FormulaC24 H25 N5 O5 S
NameN~2~-(2-cyano-5-methyl-1H-indole-7-sulfonyl)-N~2~-methyl-N-[4-(oxetan-3-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]glycinamide
ChEMBL
DrugBank
ZINC
PDB chain8ct4 Chain A Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8ct4 Cryo-EM structure of Mtb Lpd bound to the inhibitor 2-((2-cyano-N,5-dimethyl-1H-indole)-7-sulfonamido)-N-(4-(oxetan-3-yl)-3,4-dihydro-2H-benzo[b] [1,4]oxazin-7-yl)acetamide at 2.17 Angstrom resolution
Resolution2.17 Å
Binding residue
(original residue number in PDB)		Y16 R93 F99 E321
Binding residue
(residue number reindexed from 1)		Y16 R93 F99 E321
Annotation score1
Enzymatic activity
Enzyme Commision number 1.8.1.4: dihydrolipoyl dehydrogenase.
Gene Ontology
Molecular Function
GO:0004148 dihydrolipoyl dehydrogenase activity
GO:0004591 oxoglutarate dehydrogenase (succinyl-transferring) activity
GO:0005515 protein binding
GO:0015036 disulfide oxidoreductase activity
GO:0016209 antioxidant activity
GO:0016491 oxidoreductase activity
GO:0016655 oxidoreductase activity, acting on NAD(P)H, quinone or similar compound as acceptor
GO:0016668 oxidoreductase activity, acting on a sulfur group of donors, NAD(P) as acceptor
GO:0035375 zymogen binding
GO:0050660 flavin adenine dinucleotide binding
GO:0070404 NADH binding
Biological Process
GO:0045454 cell redox homeostasis
GO:0098869 cellular oxidant detoxification
Cellular Component
GO:0005576 extracellular region
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0005886 plasma membrane
GO:0045254 pyruvate dehydrogenase complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8ct4, PDBe:8ct4, PDBj:8ct4
PDBsum8ct4
PubMed
UniProtP9WHH9|DLDH_MYCTU Dihydrolipoyl dehydrogenase (Gene Name=lpdC)

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