Structure of PDB 3wqn Chain A Binding Site BS01

Receptor Information
>3wqn Chain A (length=292) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AMNLVSEKEFLDLPLVSVAEIVRCRGPKVSVFPFDGTRRWFHLECDFQQA
ALRQSIRILKMLFEHGIETVISPIFSDDLLDRGDRYIVQALEGMALLAND
EEILSFYKEHEVHVLFYGDYKKRLPSTAQGAAVVKSFDDLTISTSSNTEH
RLCFGVFGNDAAESVAQFSISWNETHGKPPTRREIIEGYYGEYVDKADMF
IGFGRFSTFDFPLLSSGKTSLYFTVAPSYYMTETTLRRILYDHIYLRHFR
PKPDYSAMSADQLNVLRNRYRAQPDRVFGVGCVHDGIWFAEG
Ligand information
Ligand IDPO4
InChIInChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-3
InChIKeyNBIIXXVUZAFLBC-UHFFFAOYSA-K
SMILES
SoftwareSMILES
CACTVS 3.341[O-][P]([O-])([O-])=O
ACDLabs 10.04[O-]P([O-])([O-])=O
OpenEye OEToolkits 1.5.0[O-]P(=O)([O-])[O-]
FormulaO4 P
NamePHOSPHATE ION
ChEMBL
DrugBankDB14523
ZINC
PDB chain3wqn Chain A Residue 302 [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]
PDB3wqn Structure and inhibition of tuberculosinol synthase and decaprenyl diphosphate synthase from Mycobacterium tuberculosis.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		D81 N163 D214
Binding residue
(residue number reindexed from 1)		D77 N159 D210
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D34 R38 F51 Y90
Catalytic site (residue number reindexed from 1) D35 R39 F47 Y86
Enzyme Commision number 2.5.1.153: adenosine tuberculosinyltransferase.
Gene Ontology
Molecular Function
GO:0016740 transferase activity
GO:0016765 transferase activity, transferring alkyl or aryl (other than methyl) groups
GO:0016791 phosphatase activity
GO:0062204 (13S)-vitexifolin A synthase activity
Biological Process
GO:0016102 diterpenoid biosynthetic process
GO:0035440 tuberculosinol biosynthetic process
GO:0052572 response to host immune response

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3wqn, PDBe:3wqn, PDBj:3wqn
PDBsum3wqn
PubMed24475925
UniProtP9WJ61|TUBAT_MYCTU Tuberculosinyl adenosine transferase (Gene Name=Rv3378c)

[Back to BioLiP]