Structure of PDB 4kt8 Chain A Binding Site BS03

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 ID9AX
InChIInChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)10-13-20(5)16(2)8-9-17-18(20)7-6-12-19(17,3)4/h9,11,16,18H,6-8,10,12-14H2,1-5H3,(H,24,25)(H2,21,22,23)/b15-11+/t16-,18+,20+/m0/s1
InChIKeyBPSHPRCHMGHBGC-AHKHSGQUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6C[C@H]1CC=C2[C@H]([C@]1(C)CC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)CCCC2(C)C
CACTVS 3.385C[CH]1CC=C2[CH](CCCC2(C)C)[C]1(C)CCC(C)=CCO[P](O)(=O)O[P](O)(O)=O
ACDLabs 12.01O=P(O)(OP(=O)(O)O)OC[C@H]=C(CCC2(C)C(CC=C1C(C)(C)CCCC12)C)C
OpenEye OEToolkits 2.0.6CC1CC=C2C(C1(C)CCC(=CCOP(=O)(O)OP(=O)(O)O)C)CCCC2(C)C
CACTVS 3.385C[C@H]1CC=C2[C@@H](CCCC2(C)C)[C@]1(C)CCC(/C)=C/CO[P](O)(=O)O[P](O)(O)=O
FormulaC20 H36 O7 P2
Name(2E)-3-methyl-5-[(1R,2S,8aS)-1,2,5,5-tetramethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]pent-2-en-1-yl trihydrogen diphosphate
ChEMBL
DrugBank
ZINCZINC000059207342
PDB chain4kt8 Chain A Residue 301 [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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PDB4kt8 Structure and inhibition of tuberculosinol synthase and decaprenyl diphosphate synthase from Mycobacterium tuberculosis.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		G35 T36 R38 F51 A55 L56 F79 R86 G97 Y233
Binding residue
(residue number reindexed from 1)		G35 T36 R38 F44 A48 L49 F72 R79 G90 Y226
Annotation score5
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

View graph for
Molecular Function
View graph for
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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