Structure of PDB 4a2r Chain A Binding Site BS01

Receptor Information
>4a2r Chain A (length=247) Species: 2287 (Saccharolobus solfataricus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PRYLKGWLEDVVQLSLRRPSVHASRQRPIISLNERILEFNKSNITAIIAY
YTRKSPSGLDVERDPIEYAKFMERYAVGLSIKTEEKYFNGSYEMLRKIAS
SVSIPILMNDFIVKESQIDDAYNLGADTVLLIVKILTERELESLLEYARS
YGMEPLILINDENDLDIALRIGARFISIFSMNFETGEINKENQRKLISMI
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 chain4a2r Chain A Residue 1083 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4a2r Evolution of a designed retro-aldolase leads to complete active site remodeling.
Resolution1.302 Å
Binding residue
(original residue number in PDB)		W8 K83 N110 D111 F112 I133 K135 F184
Binding residue
(residue number reindexed from 1)		W7 K82 N109 D110 F111 I132 K134 F183
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Y51 T53 N110 L159 F180 K210 L211
Catalytic site (residue number reindexed from 1) Y50 T52 N109 L158 F179 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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4a2r, PDBe:4a2r, PDBj:4a2r
PDBsum4a2r
PubMed23748672
UniProtQ06121|TRPC_SACS2 Indole-3-glycerol phosphate synthase (Gene Name=trpC)

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