Structure of PDB 4a29 Chain A Binding Site BS01

Receptor Information
>4a29 Chain A (length=247) Species: 32630 (synthetic construct) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PRYLKGWLEDVVQLSLRRPSVRASRQRPIISLNERILEFNKRNITAIIAV
YERKSPSGLDVERDPIEYAKFMERYAVGLSITTEEKYFNGSYETLRKIAS
SVSIPILMSDFIVKESQIDDAYNLGADTVLLIVKILTERELESLLEYARS
YGMEPLILINDENDLDIALRIGARFIGIMSRDFETGEINKENQRKLISMI
PSNVVKVAKLGISERNEIEELRKLGVNAFLISSSLMRNPEKIKELIE
Ligand information
Ligand ID3NK
InChIInChI=1S/C15H14O3/c1-10(16)7-15(17)13-4-3-12-9-14(18-2)6-5-11(12)8-13/h3-6,8-9H,7H2,1-2H3
InChIKeyHGXDFGVHMYOSDC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1ccc2cc(ccc2c1)C(=O)CC(C)=O
OpenEye OEToolkits 2.0.7CC(=O)CC(=O)c1ccc2cc(ccc2c1)OC
FormulaC15 H14 O3
Name1-(6-METHOXYNAPHTHALEN-2-YL)BUTANE-1,3-DIONE
ChEMBL
DrugBank
ZINCZINC000100770016
PDB chain4a29 Chain A Residue 299 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4a29 Evolution of a designed retro-aldolase leads to complete active site remodeling.
Resolution1.1 Å
Binding residue
(original residue number in PDB)		M180 R182 G187 K210
Binding residue
(residue number reindexed from 1)		M179 R181 G186 K209
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) V51 E53 S110 L159 M180 K210 L211
Catalytic site (residue number reindexed from 1) V50 E52 S109 L158 M179 K209 L210
Enzyme Commision number 4.1.1.48: indole-3-glycerol-phosphate synthase.
Gene Ontology
Molecular Function
GO:0004425 indole-3-glycerol-phosphate synthase activity
GO:0004640 phosphoribosylanthranilate isomerase activity
GO:0016830 carbon-carbon lyase activity
GO:0016831 carboxy-lyase activity
Biological Process
GO:0000162 tryptophan biosynthetic process
GO:0006568 tryptophan metabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:4a29, PDBe:4a29, PDBj:4a29
PDBsum4a29
PubMed23748672
UniProtQ06121|TRPC_SACS2 Indole-3-glycerol phosphate synthase (Gene Name=trpC)

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