Structure of PDB 3wqk Chain A Binding Site BS01

Receptor Information
>3wqk Chain A (length=291) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MNLVSEKEFLDLPLVSVAEIVRCRGPKVSVFPFDGTRRWFHLECNYQQAA
LRQSIRILKMLFEHGIETVISPIFSDDLLDRGDRYIVQALEGMALLANDE
EILSFYKEHEVHVLFYGDYKKRLPSTAQGAAVVKSFDDLTISTSSNTEHR
LCFGVFGNDAAESVAQFSISWNETHGKPPTRREIIEGYYGEYVDKADMFI
GFGRFSTFDFPLLSSGKTSLYFTVAPSYYMTETTLRRILYDHIYLRHFRP
KPDYSAMSADQLNVLRNRYRAQPDRVFGVGCVHDGIWFAEG
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 chain3wqk Chain A Residue 300 [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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PDB3wqk Structure and inhibition of tuberculosinol synthase and decaprenyl diphosphate synthase from Mycobacterium tuberculosis.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		G221 K222 T223 S224 R251 H252
Binding residue
(residue number reindexed from 1)		G216 K217 T218 S219 R246 H247
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D34 R38 Y51 Y90
Catalytic site (residue number reindexed from 1) D34 R38 Y46 Y85
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

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Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3wqk, PDBe:3wqk, PDBj:3wqk
PDBsum3wqk
PubMed24475925
UniProtP9WJ61|TUBAT_MYCTU Tuberculosinyl adenosine transferase (Gene Name=Rv3378c)

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