Structure of PDB 4wx2 Chain B Binding Site BS03

Receptor Information
>4wx2 Chain B (length=395) Species: 90371 (Salmonella enterica subsp. enterica serovar Typhimurium) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TTLLNPYFGEFGGMYVPQILMPALNQLEEAFVSAQKDPEFQAQFADLLKN
YAGRPTALTKCQNITAGTRTTLYLKREDLLHGGAHKTNQVLGQALLAKRM
GKSEIIAETGAGQHGVASALASALLGLKCRIYMGAKDVERQSPNVFRMRL
MGAEVIPVHSGSATLKDACNEALRDWSGSYETAHYMLGTAAGPHPYPTIV
REFQRMIGEETKAQILDKEGRLPDAVIACVGGGSNAIGMFADFINDTSVG
LIGVEPGGHGIETGEHGAPLKHGRVGIYFGMKAPMMQTADGQIEESYSIS
AGLDFPSVGPQHAYLNSIGRADYVSITDDEALEAFKTLCRHEGIIPALES
SHALAHALKMMREQPEKEQLLVVNLSGRGDKDIFTVHDILKARGE
Ligand information
Ligand IDF6F
InChIInChI=1S/C10H11F3NO6P/c11-10(12,13)20-8-3-1-7(2-4-8)9(15)14-5-6-19-21(16,17)18/h1-4H,5-6H2,(H,14,15)(H2,16,17,18)
InChIKeyYAHFSBJEYPSDPU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04FC(F)(F)Oc1ccc(cc1)C(=O)NCCOP(=O)(O)O
CACTVS 3.341O[P](O)(=O)OCCNC(=O)c1ccc(OC(F)(F)F)cc1
OpenEye OEToolkits 1.5.0c1cc(ccc1C(=O)NCCOP(=O)(O)O)OC(F)(F)F
FormulaC10 H11 F3 N O6 P
Name2-{[4-(TRIFLUOROMETHOXY)BENZOYL]AMINO}ETHYL DIHYDROGEN PHOSPHATE;
N-(4'-TRIFLUOROMETHOXYBENZOYL)-2-AMINO-1-ETHYLPHOSPHATE, F6
ChEMBL
DrugBankDB07745
ZINCZINC000016051902
PDB chain4wx2 Chain B Residue 404 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4wx2 Visualizing the tunnel in tryptophan synthase with crystallography: Insights into a selective filter for accommodating indole and rejecting water.
Resolution1.75 Å
Binding residue
(original residue number in PDB)		K87 E109 T110 G111 H115 C170 Y186 L188 G189 T190 F280 F306
Binding residue
(residue number reindexed from 1)		K86 E108 T109 G110 H114 C169 Y185 L187 G188 T189 F279 F305
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) K87 E109 S377
Catalytic site (residue number reindexed from 1) K86 E108 S376
Enzyme Commision number 4.2.1.20: tryptophan synthase.
Gene Ontology
Molecular Function
GO:0004834 tryptophan synthase activity
GO:0005515 protein binding
GO:0016829 lyase activity
GO:0042802 identical protein binding
Biological Process
GO:0000162 tryptophan biosynthetic process
GO:0006568 tryptophan metabolic process
Cellular Component
GO:0005737 cytoplasm

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4wx2, PDBe:4wx2, PDBj:4wx2
PDBsum4wx2
PubMed26708480
UniProtP0A2K1|TRPB_SALTY Tryptophan synthase beta chain (Gene Name=trpB)

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