Structure of PDB 8f8l Chain A Binding Site BS01

Receptor Information
>8f8l Chain A (length=344) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MAGAITDQLRRYLHGRRRAAAHMGSDYDGLIADLEDFVLGGGKRLRPLFA
YWGWHAVASREPDPDVLLLFSALELLHAWALVHDDLIDRSATRRGRPTAQ
LRYAALHRDRDWRGSPDQFGMSAAILLGDLAQVWADDIVSKVCQSALAPD
AQRRVHRVWADIRNEVLGGQYLDIVAEASAAESIESAMNVATLKTACYTV
SRPLQLGTAAAADRSDVAAIFEHFGADLGVAFQLRDDVLGVFGDPAVTGK
PSGDDLKSGKRTVLVAEAVELADRSDPLAAKLLRTSIGTRLTDAQVRELR
TVIEAVGARAAAESRIAALTQRALATLASAPINATAKAGLSELA
Ligand information
Ligand IDDMA
InChIInChI=1S/C5H12O7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h3H,4H2,1-2H3,(H,9,10)(H2,6,7,8)
InChIKeyCBIDRCWHNCKSTO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(=CCOP(=O)(O)OP(=O)(O)O)C
ACDLabs 10.04O=P(OP(=O)(OC/C=C(/C)C)O)(O)O
OpenEye OEToolkits 1.5.0CC(=CCO[P@@](=O)(O)OP(=O)(O)O)C
CACTVS 3.341CC(C)=CCO[P@](O)(=O)O[P](O)(O)=O
CACTVS 3.341CC(C)=CCO[P](O)(=O)O[P](O)(O)=O
FormulaC5 H12 O7 P2
NameDIMETHYLALLYL DIPHOSPHATE
ChEMBLCHEMBL343480
DrugBankDB01785
ZINCZINC000008215740
PDB chain8f8l Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8f8l The structure of Rv2173 from M. tuberculosis in APO-, IPP-, and DMAP-bound forms.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		D84 R93 Q170
Binding residue
(residue number reindexed from 1)		D84 R93 Q170
Annotation score5
Enzymatic activity
Enzyme Commision number 2.5.1.1: dimethylallyltranstransferase.
2.5.1.10: (2E,6E)-farnesyl diphosphate synthase.
Gene Ontology
Molecular Function
GO:0004161 dimethylallyltranstransferase activity
GO:0004337 geranyltranstransferase activity
GO:0004659 prenyltransferase activity
GO:0016740 transferase activity
GO:0046872 metal ion binding
Biological Process
GO:0006629 lipid metabolic process
GO:0008299 isoprenoid biosynthetic process
GO:0033384 geranyl diphosphate biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:8f8l, PDBe:8f8l, PDBj:8f8l
PDBsum8f8l
PubMed
UniProtO53507|GFPPS_MYCTU (2E,6E)-farnesyl diphosphate synthase (Gene Name=idsA2)

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