Structure of PDB 3i4z Chain A Binding Site BS01

Receptor Information
>3i4z Chain A (length=438) [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
FSYRDRTPYLSVYLQSFETGDWAVAPDLSKTGVYYSGL
Ligand information
Ligand IDBU2
InChIInChI=1S/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3/t4-/m0/s1
InChIKeyPUPZLCDOIYMWBV-BYPYZUCNSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04OCCC(O)C
OpenEye OEToolkits 1.5.0C[C@@H](CCO)O
CACTVS 3.341C[CH](O)CCO
CACTVS 3.341C[C@H](O)CCO
OpenEye OEToolkits 1.5.0CC(CCO)O
FormulaC4 H10 O2
Name1,3-BUTANEDIOL
ChEMBLCHEMBL1231501
DrugBankDB02202
ZINCZINC000001867144
PDB chain3i4z Chain A Residue 461 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3i4z The structure of dimethylallyl tryptophan synthase reveals a common architecture of aromatic prenyltransferases in fungi and bacteria
Resolution1.76 Å
Binding residue
(original residue number in PDB)		I80 L81 T82 A397
Binding residue
(residue number reindexed from 1)		I80 L81 T82 A397
Annotation score1
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:3i4z, PDBe:3i4z, PDBj:3i4z
PDBsum3i4z
PubMed19706516
UniProtQ50EL0|DMAW_ASPFU Tryptophan dimethylallyltransferase (Gene Name=dmaW)

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