Structure of PDB 8opu Chain B Binding Site BS01

Receptor Information
>8opu Chain B (length=727) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSSHHHHMPDNTIQWDKDADGIVTLTMDDPSGSTNVMNEAYIESMGKAVD
RLVAEKDSITGVVVASAKKTFFAGGDVKTMIQARPEDAGDVFNTVETIKR
QLRTLETLGKPVVAAINGAALGGGLEIALACHHRIAADVKGSQLGLPEVT
LGLLPGGGGVTRTVRMFGIQNAFVSVLAQGTRFKPAKAKEIGLVDELVAT
VEELVPAAKAWIKEELKANPDGAGVQPWDKKGYKMPGGTPSSPGLAAILP
SFPSNLRKQLKGAPMPAPRAILAAAVEGAQVDFDTASRIESRYFASLVTG
QVAKNMMQAFFFDLQAINAGGSRPEGIGKTPIKRIGVLGAGMMGAGIAYV
SAKAGYEVVLKDVSLEAAAKGKGYSEKLEAKALERGRTTQERSDALLARI
TPTADAADFKGVDFVIEAVFENQELKHKVFGEIEDIVEPNAILGSNTSTL
PITGLATGVKRQEDFIGIHFFSPVDKMPLVEIIKGEKTSDEALARVFDYT
LAIGKTPIVVNDSRGFFTSRVIGTFVNEALAMLGEGVEPASIEQAGSQAG
YPAPPLQLSDELNLELMHKIAVATRKGVEDAGGTYQPHPAEAVVEKMIEL
GRSGRLKGAGFYEYADGKRSGLWPGLRETFKSGSSQPPLQDMIDRMLFAE
ALETQKCLDEGVLTSTADANIGSIMGIGFPPWTGGSAQFIVGYSGPAGTG
KAAFVARARELAAAYGDRFLPPESLLS
Ligand information
Ligand ID08D
InChIInChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13)
InChIKeyJLKIGFTWXXRPMT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Cc1onc(N[S](=O)(=O)c2ccc(N)cc2)c1
OpenEye OEToolkits 1.7.6Cc1cc(no1)NS(=O)(=O)c2ccc(cc2)N
ACDLabs 12.01O=S(=O)(Nc1noc(c1)C)c2ccc(N)cc2
FormulaC10 H11 N3 O3 S
NameSulfamethoxazole;
4-amino-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide;
SMX;
SMZ
ChEMBLCHEMBL443
DrugBankDB01015
ZINCZINC000000089763
PDB chain8opu Chain B Residue 808 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8opu Substrate specificity and conformational flexibility properties of the Mycobacterium tuberculosis beta-oxidation trifunctional enzyme.
Resolution3.04 Å
Binding residue
(original residue number in PDB)		M470 P545 M668
Binding residue
(residue number reindexed from 1)		M477 P552 M675
Annotation score1
Enzymatic activity
Enzyme Commision number 1.1.1.35: 3-hydroxyacyl-CoA dehydrogenase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0003857 3-hydroxyacyl-CoA dehydrogenase activity
GO:0004300 enoyl-CoA hydratase activity
GO:0016491 oxidoreductase activity
GO:0016509 long-chain-3-hydroxyacyl-CoA dehydrogenase activity
GO:0016616 oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
GO:0016829 lyase activity
GO:0070403 NAD+ binding
Biological Process
GO:0006631 fatty acid metabolic process
GO:0006635 fatty acid beta-oxidation
GO:0009056 catabolic process
GO:0016042 lipid catabolic process
Cellular Component
GO:0005829 cytosol
GO:0005886 plasma membrane
GO:0009274 peptidoglycan-based cell wall

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8opu, PDBe:8opu, PDBj:8opu
PDBsum8opu
PubMed39012716
UniProtO53872

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