Structure of PDB 3fj4 Chain A Binding Site BS01

Receptor Information
>3fj4 Chain A (length=371) Species: 220664 (Pseudomonas protegens Pf-5) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HASAIESIETIIVDLPTIRPHKLAMHTMQNQTLVLIRLRCADGIEGLGES
TTIGGLAYGNESPDSIKTNIDRFVAPLLIGQDASNINAAMLRLEQSIRGN
TFAKSGIESALLDAQGKRLGLPVSELLGGRVRDALPVAWTLASGDTAKDI
AEAQKMLDLRRHRIFKLKIGAGEVDRDLAHVIAIKKALGDSASVRVDVNQ
AWDEAVALRACRILGGNGIDLIEQPISRNNRAGMVRLNASSPAPIMADES
IECVEDAFNLAREGAASVFALKIAKNGGPRATLRTAAIAEAAGIGLYGGT
MLEGGIGTLASAHAFLTLNKLSWDTELFGPLLLTEDILAEPPVYRDFHLH
VSKAPGLGLSLDEERLAFFRR
Ligand information
Ligand IDMUC
InChIInChI=1S/C6H6O4/c7-5(8)3-4-1-2-6(9)10-4/h1-2,4H,3H2,(H,7,8)/t4-/m1/s1
InChIKeyHPEKPJGPWNSAAV-SCSAIBSYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1=CC(=O)OC1CC(=O)O
OpenEye OEToolkits 1.5.0C1=CC(=O)O[C@H]1CC(=O)O
CACTVS 3.341OC(=O)C[C@@H]1OC(=O)C=C1
ACDLabs 10.04O=C(O)CC1OC(=O)C=C1
CACTVS 3.341OC(=O)C[CH]1OC(=O)C=C1
FormulaC6 H6 O4
Name[(2S)-5-oxo-2,5-dihydrofuran-2-yl]acetic acid;
muconolactone
ChEMBL
DrugBank
ZINC
PDB chain3fj4 Chain A Residue 383 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3fj4 Evolution of enzymatic activities in the enolase superfamily: stereochemically distinct mechanisms in two families of cis,cis-muconate lactonizing enzymes
Resolution1.8 Å
Binding residue
(original residue number in PDB)		I56 Y61 T143 K169 K171 D200 K275 T303 E329
Binding residue
(residue number reindexed from 1)		I53 Y58 T140 K166 K168 D197 K272 T300 E326
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) H24 T55 G58 T143 K169 K171 D200 N202 E226 D251 E252 S253 I254 K275 Y300 G302 T303 M304 H316 T328 E329 L330
Catalytic site (residue number reindexed from 1) H21 T52 G55 T140 K166 K168 D197 N199 E223 D248 E249 S250 I251 K272 Y297 G299 T300 M301 H313 T325 E326 L327
Enzyme Commision number 5.5.1.1: muconate cycloisomerase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0016853 isomerase activity
GO:0018849 muconate cycloisomerase activity
GO:0018850 chloromuconate cycloisomerase activity
GO:0030145 manganese ion binding
GO:0046872 metal ion binding
Biological Process
GO:0009056 catabolic process
GO:0009063 amino acid catabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3fj4, PDBe:3fj4, PDBj:3fj4
PDBsum3fj4
PubMed19220063
UniProtQ4K9X1

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