Structure of PDB 8opu Chain B Binding Site BS02

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 809 [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)		S441 F464 S512 I515 L555 I563 G669 I670
Binding residue
(residue number reindexed from 1)		S448 F471 S519 I522 L562 I570 G676 I677
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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