Structure of PDB 4m52 Chain C Binding Site BS01

Receptor Information
>4m52 Chain C (length=465) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMTHYDVVVLGAGPGGYVAAIRAAQLGLSTAIVEPKYWGGVCLNVGCIPS
KALLRNAELVHIFTKDAKAFGISGEVTFDYGIAYDRSRKVAEGRVAGVHF
LMKKNKITEIHGYGTFADANTLLVDLNDGGTESVTFDNAIIATGSSTRLV
PGTSLSANVVTYEEQILSRELPKSIIIAGAGAIGMEFGYVLKNYGVDVTI
VEFLPRALPNEDADVSKEIEKQFKKLGVTILTATKVESIADGGSQVTVTV
TKDGVAQELKAEKVLQAIGFAPNVEGYGLDKAGVALTDRKAIGVDDYMRT
NVGHIYAIGDVNGLLQLAHVAEAQGVVAAETIAGAETLTLGDHRMLPRAT
FCQPNVASFGLTEQQARNEGYDVVVAKFPFTANAKAHGVGDPSGFVKLVA
DAKHGELLGGHLVGHDVAELLPELTLAQRWDLTASELARNVHTHPTMSEA
LQECFHGLVGHMINF
Ligand information
Ligand IDM52
InChIInChI=1S/C15H17BrN4O4S/c1-20(25(22,23)13-7-10(16)8-18-15(13)17)9-14(21)19-11-3-5-12(24-2)6-4-11/h3-8H,9H2,1-2H3,(H2,17,18)(H,19,21)
InChIKeyHMNYMNWOUAJOIH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CN(CC(=O)Nc1ccc(cc1)OC)S(=O)(=O)c2cc(cnc2N)Br
OpenEye OEToolkits 1.7.6C[N@@](CC(=O)Nc1ccc(cc1)OC)S(=O)(=O)c2cc(cnc2N)Br
CACTVS 3.385COc1ccc(NC(=O)CN(C)[S](=O)(=O)c2cc(Br)cnc2N)cc1
ACDLabs 12.01O=S(=O)(c1cc(Br)cnc1N)N(CC(=O)Nc2ccc(OC)cc2)C
FormulaC15 H17 Br N4 O4 S
NameN~2~-[(2-amino-5-bromopyridin-3-yl)sulfonyl]-N-(4-methoxyphenyl)-N~2~-methylglycinamide
ChEMBLCHEMBL3978318
DrugBank
ZINCZINC000020484256
PDB chain4m52 Chain B Residue 502 [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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PDB4m52 Lipoamide channel-binding sulfonamides selectively inhibit mycobacterial lipoamide dehydrogenase.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		A381 H443 E448 N463 F464
Binding residue
(residue number reindexed from 1)		A382 H444 E449 N464 F465
Annotation score1
Binding affinityMOAD: Ki=140nM
BindingDB: IC50=960nM
Enzymatic activity
Catalytic site (original residue number in PDB) W37 C41 C46 S49 A181 E185 H441 H443 E448
Catalytic site (residue number reindexed from 1) W38 C42 C47 S50 A182 E186 H442 H444 E449
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:4m52, PDBe:4m52, PDBj:4m52
PDBsum4m52
PubMed24251446
UniProtP9WHH9|DLDH_MYCTU Dihydrolipoyl dehydrogenase (Gene Name=lpdC)

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