Structure of PDB 3i4x Chain B Binding Site BS02

Receptor Information
>3i4x Chain B (length=420) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AANASSAEAYRVLSRAFRFDNEDQKLWWHSTAPMFAKMLETANYTTPCQY
QYLITYKECVIPSLGCYPTNSAPRWLSILTRYGTPFELSLNCSNSIVRYT
FEPINQHTGTDKDPFNTHAIWESLQHLLPLEKSIDLEWFRHFKHDLTLNS
EESAFLAHNDRLVGGTIRTQNKLALDLKDGRFALKTYIYPALKAVVTGKT
IHELVFGSVRRLAVREPRILPPLNMLEEYIRSRGSKSTASPRLVSCDLTS
PAKSRIKIYLLEQMVSLEAMEDLWTLGGRRRDASTLEGLSLVRELWDLIQ
LSPGLKSYPAPYLPLGVIPDERLPLMANFTLHQNDPVPEPQVYFTTFGMN
DMAVADALTTFFERRGWSEMARTYETTLKSYYPHADHDKLNYLHAYISFS
YRDRTPYLSVYLQSFETGDW
Ligand information
Ligand IDTRP
InChIInChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1
InChIKeyQIVBCDIJIAJPQS-VIFPVBQESA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)C(N)Cc2c1ccccc1nc2
OpenEye OEToolkits 1.5.0c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)N
OpenEye OEToolkits 1.5.0c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)N
CACTVS 3.341N[CH](Cc1c[nH]c2ccccc12)C(O)=O
CACTVS 3.341N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
FormulaC11 H12 N2 O2
NameTRYPTOPHAN
ChEMBLCHEMBL54976
DrugBankDB00150
ZINCZINC000000083315
PDB chain3i4x Chain B Residue 461 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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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)		I80 L81 E89 T102 Y189 Y191 R244 Y398
Binding residue
(residue number reindexed from 1)		I78 L79 E87 T100 Y187 Y189 R242 Y396
Annotation score5
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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