Structure of PDB 4kt8 Chain A Binding Site BS01

Receptor Information
>4kt8 Chain A (length=289) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MNLVSEKEFLDLPLVSVAEIVRCRGPKVSVFPFDGTRRWFHLEFQQAALR
QSIRILKMLFEHGIETVISPIFSDDLLDRGDRFIVQALEGMALLANDEEI
LSFYKEHEVHVLFYGDYKKRLPSTAQGAAVVKSFDDLTISTSSNTEHRLC
FGVFGNDAAESVAQFSISWNETHGKPPTRREIIEGYYGEYVDKADMFIGF
GRFSTFDFPLLSSGKTSLYFTVAPSYYMTETTLRRILYDHIYLRHFRPKP
DYSAMSADQLNVLRNRYRAQPDRVFGVGCVHDGIWFAEG
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 chain4kt8 Chain A Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4kt8 Structure and inhibition of tuberculosinol synthase and decaprenyl diphosphate synthase from Mycobacterium tuberculosis.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		S80 N163
Binding residue
(residue number reindexed from 1)		S73 N156
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D34 R38 F51 F90
Catalytic site (residue number reindexed from 1) D34 R38 F44 F83
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
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Biological Process
External links
PDB RCSB:4kt8, PDBe:4kt8, PDBj:4kt8
PDBsum4kt8
PubMed24475925
UniProtP9WJ61|TUBAT_MYCTU Tuberculosinyl adenosine transferase (Gene Name=Rv3378c)

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