Structure of PDB 8opv Chain B Binding Site BS01

Receptor Information
>8opv Chain B (length=726) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SSHHHHMPDNTIQWDKDADGIVTLTMDDPSGSTNVMNEAYIESMGKAVDR
LVAEKDSITGVVVASAKKTFFAGGDVKTMIQARPEDAGDVFNTVETIKRQ
LRTLETLGKPVVAAINGAALGGGLEIALACHHRIAADVKGSQLGLPEVTL
GLLPGGGGVTRTVRMFGIQNAFVSVLAQGTRFKPAKAKEIGLVDELVATV
EELVPAAKAWIKEELKANPDGAGVQPWDKKGYKMPGGTPSSPGLAAILPS
FPSNLRKQLKGAPMPAPRAILAAAVEGAQVDFDTASRIESRYFASLVTGQ
VAKNMMQAFFFDLQAINAGGSRPEGIGKTPIKRIGVLGAGMMGAGIAYVS
AKAGYEVVLKDVSLEAAAKGKGYSEKLEAKALERGRTTQERSDALLARIT
PTADAADFKGVDFVIEAVFENQELKHKVFGEIEDIVEPNAILGSNTSTLP
ITGLATGVKRQEDFIGIHFFSPVDKMPLVEIIKGEKTSDEALARVFDYTL
AIGKTPIVVNDSRGFFTSRVIGTFVNEALAMLGEGVEPASIEQAGSQAGY
PAPPLQLSDELNLELMHKIAVATRKGVEDAGGTYQPHPAEAVVEKMIELG
RSGRLKGAGFYEYADGKRSGLWPGLRETFKSGSSQPPLQDMIDRMLFAEA
LETQKCLDEGVLTSTADANIGSIMGIGFPPWTGGSAQFIVGYSGPAGTGK
AAFVARARELAAAYGDRFLPPESLLS
Ligand information
Ligand IDSTL
InChIInChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+
InChIKeyLUKBXSAWLPMMSZ-OWOJBTEDSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(ccc1C=Cc2cc(cc(c2)O)O)O
CACTVS 3.341Oc1ccc(cc1)C=Cc2cc(O)cc(O)c2
ACDLabs 10.04Oc2cc(\C=C\c1ccc(O)cc1)cc(O)c2
CACTVS 3.341Oc1ccc(cc1)/C=C/c2cc(O)cc(O)c2
OpenEye OEToolkits 1.5.0c1cc(ccc1\C=C\c2cc(cc(c2)O)O)O
FormulaC14 H12 O3
NameRESVERATROL
ChEMBLCHEMBL165
DrugBankDB02709
ZINCZINC000000006787
PDB chain8opv Chain B Residue 806 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB8opv Substrate specificity and conformational flexibility properties of the Mycobacterium tuberculosis beta-oxidation trifunctional enzyme.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		M30 E119 E141 F287
Binding residue
(residue number reindexed from 1)		M36 E125 E147 F293
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8opv, PDBe:8opv, PDBj:8opv
PDBsum8opv
PubMed39012716
UniProtO53872

[Back to BioLiP]