Structure of PDB 1xet Chain C Binding Site BS01

Receptor Information
>1xet Chain C (length=382) Species: 3349 (Pinus sylvestris) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VDFEGFRKLQRADGFASILAIGTANPPNAVDQSTYPDFYFRITGNEHNFK
RICERSAIKQRYMYLTEEILKKNPDVCAFVEVPSLDARQAMLAMEVPRLA
KEAAEKAIQEWGQSKSGITHLIFCSTTTPDLPGADFEVAKLLGLHPSVKR
VGVFQHGCFAGGTVLRMAKDLAENNRGARVLVICSETTAVTFRGPSETHD
SLVGQALFGDGASALIVGADPIPQVEKACFEIVWTAQTVVPNSEGAIGGK
VREVGLTFQLKGAVPDLISANIENCMVEAFSQFKISDWNKLFWVVHPGGR
AILDRVEAKLNLDPTKLIPTRHVMSEYGNMSSACVHFILDQTRKASLQNG
CSTTGEGLEMGVLFGFGPGLTIETVVLKSVPI
Ligand information
Ligand ID3IO
InChIInChI=1S/C11H9NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H,14,15)
InChIKeyRSTKLPZEZYGQPY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)C(=O)Cc2c1ccccc1nc2
OpenEye OEToolkits 1.5.0c1ccc2c(c1)c(c[nH]2)CC(=O)C(=O)O
CACTVS 3.341OC(=O)C(=O)Cc1c[nH]c2ccccc12
FormulaC11 H9 N O3
Name3-(1H-INDOL-3-YL)-2-OXOPROPANOIC ACID
ChEMBLCHEMBL485012
DrugBank
ZINCZINC000001532617
PDB chain1xet Chain C Residue 3000 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1xet Crystal structure of stilbene synthase from Pinus sylvestris, complexed with methylmalonyl CoA
Resolution2.0 Å
Binding residue
(original residue number in PDB)		C167 F218 I257 F268 H306
Binding residue
(residue number reindexed from 1)		C158 F208 I247 F258 H296
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) C167 F218 H306 N339
Catalytic site (residue number reindexed from 1) C158 F208 H296 N329
Enzyme Commision number 2.3.1.146: pinosylvin synthase.
Gene Ontology
Molecular Function
GO:0016746 acyltransferase activity
GO:0016747 acyltransferase activity, transferring groups other than amino-acyl groups
GO:0050198 pinosylvin synthase activity
Biological Process
GO:0009058 biosynthetic process
GO:0030639 polyketide 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:1xet, PDBe:1xet, PDBj:1xet
PDBsum1xet
PubMed
UniProtQ02323|DPSS_PINSY Pinosylvin synthase

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