Structure of PDB 3i4x Chain A Binding Site BS01

Receptor Information
>3i4x Chain A (length=428) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKAANASSAEAYRVLSRAFRFDNEDQKLWWHSTAPMFAKMLETANYTTPC
QYQYLITYKECVIPSLGCYPTNSAPRWLSILTRYGTPFELSLNCSNSIVR
YTFEPINQHTGTDKDPFNTHAIWESLQHLLPLEKSIDLEWFRHFKHDLTL
NSEESAFLAHNDRLVGGTIRTQNKLALDLKDGRFALKTYIYPALKAVVTG
KTIHELVFGSVRRLAVREPRILPPLNMLEEYIRSRGSKSTASPRLVSCDL
TSPAKSRIKIYLLEQMVSLEAMEDLWTLGGRRRDASTLEGLSLVRELWDL
IQLSPGLKSYPAPYLPLGVIPDERLPLMANFTLHQNDPVPEPQVYFTTFG
MNDMAVADALTTFFERRGWSEMARTYETTLKSYYPHADHDKLNYLHAYIS
FSYRDRTPYLSVYLQSFETGDWAVAGVY
Ligand information
Ligand IDDST
InChIInChI=1S/C5H12O6P2S/c1-5(2)3-4-14-13(9,10)11-12(6,7)8/h3H,4H2,1-2H3,(H,9,10)(H2,6,7,8)
InChIKeyZWFWSISPSBLNGO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(=CCSP(=O)(O)OP(=O)(O)O)C
OpenEye OEToolkits 2.0.7CC(=CCS[P@@](=O)(O)OP(=O)(O)O)C
ACDLabs 12.01OP(O)(=O)OP(O)(=O)SC\C=C(\C)C
CACTVS 3.385CC(C)=CCS[P](O)(=O)O[P](O)(O)=O
FormulaC5 H12 O6 P2 S
NameDIMETHYLALLYL S-THIOLODIPHOSPHATE;
DMASPP;
DMAPP;
DMADP;
Dimethylallyl pyrophosphate;
dimethylallyl diphosphate;
isoprenyl pyrophosphate
ChEMBL
DrugBank
ZINC
PDB chain3i4x Chain A Residue 460 [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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PDB3i4x The structure of dimethylallyl tryptophan synthase reveals a common architecture of aromatic prenyltransferases in fungi and bacteria
Resolution2.1 Å
Binding residue
(original residue number in PDB)		R100 K187 Y189 R257 K259 Y261 Q343 Y345 R404 Y409 Y413
Binding residue
(residue number reindexed from 1)		R100 K187 Y189 R257 K259 Y261 Q343 Y345 R404 Y409 Y413
Annotation score2
Enzymatic activity
Enzyme Commision number 2.5.1.34: 4-dimethylallyltryptophan synthase.
Gene Ontology
Molecular Function
GO:0004659 prenyltransferase activity
GO:0016765 transferase activity, transferring alkyl or aryl (other than methyl) groups
GO:0050364 tryptophan dimethylallyltransferase activity
Biological Process
GO:0009820 alkaloid metabolic process
GO:0035835 indole alkaloid biosynthetic process
GO:0035837 ergot alkaloid biosynthetic process
GO:1900809 fumigaclavine C biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3i4x, PDBe:3i4x, PDBj:3i4x
PDBsum3i4x
PubMed19706516
UniProtQ50EL0|DMAW_ASPFU Tryptophan dimethylallyltransferase (Gene Name=dmaW)

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