Structure of PDB 6vjc Chain A Binding Site BS03

Receptor Information
>6vjc Chain A (length=362) Species: 5664 (Leishmania major) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MAHMERFQKVYEEVQEFLLGDAEKRFEMDVHRKGYLKSMMDTTCLGGKYN
RGLCVVDVAEAMAKDTQMDAAAMERVLHDACVCGWMIEMLQAHFLVEDDI
MDHSKTRRGKPCWYLHPGVTAQVAINDGLILLAWATQMALHYFADRPFLA
EVLRVFHDVDLTTYIGQLYDVTSMVDSAKLDAKVAHANTTDYVEYTPFNH
RRIVVYKTAYYTYWLPLVMGLLVSGTLEKVDKKATHKVAMVMGEYFQVQD
DVMDCFTPPEKLGKIGTDIEDAKCSWLAVTFLTTAPAEKVAEFKANYGST
DPAAVAVIKQLYTEQNLLARFEEYEKAVVAEVEQLIAALEAQNAAFAASV
KVLWSKTYKRQK
Ligand information
Ligand IDIPR
InChIInChI=1S/C5H14O7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h5H,3-4H2,1-2H3,(H,9,10)(H2,6,7,8)
InChIKeyIPFXNYPSBSIFOB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)CCOP(=O)(O)OP(=O)(O)O
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
ACDLabs 10.04O=P(OP(=O)(O)O)(OCCC(C)C)O
OpenEye OEToolkits 1.5.0CC(C)CCO[P@@](=O)(O)OP(=O)(O)O
FormulaC5 H14 O7 P2
NameISOPENTYL PYROPHOSPHATE
ChEMBL
DrugBankDB02508
ZINCZINC000002579357
PDB chain6vjc Chain A Residue 404 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6vjc Identifying Structural Determinants of Product Specificity in Leishmania major Farnesyl Diphosphate Synthase.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		G47 K48 R51 Q91 R108 T208 F246 Q247 D250
Binding residue
(residue number reindexed from 1)		G47 K48 R51 Q91 R108 T208 F246 Q247 D250
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) K48 H93 D98 D102 R107 D170 K207 F246 D250 D251
Catalytic site (residue number reindexed from 1) K48 H93 D98 D102 R107 D170 K207 F246 D250 D251
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:0016765 transferase activity, transferring alkyl or aryl (other than methyl) groups
GO:0046872 metal ion binding
Biological Process
GO:0008299 isoprenoid biosynthetic process
GO:0045337 farnesyl diphosphate biosynthetic process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6vjc, PDBe:6vjc, PDBj:6vjc
PDBsum6vjc
PubMed32584028
UniProtQ4QBL1

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