Structure of PDB 7ku9 Chain B Binding Site BS03

Receptor Information
>7ku9 Chain B (length=394) Species: 99287 (Salmonella enterica subsp. enterica serovar Typhimurium str. LT2) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TTLLNPYFGEFGGMYVPQILMPALNQLEEAFVSAQKDPEFQAQFADLLKN
YAGRPTALTKCQNITAGTRTTLYLKREDLLHGGAHKTNQVLGQALLAKRM
GKSEIIAETGAGQHGVASALASALLGLKCRIYMGAKDVERQSPNVFRMRL
MGAEVIPVHSGSATLKDACNEALRDWSGSYETAHYMLGTAAGPHPYPTIV
REFQRMIGEETKAQILDKEGRLPDAVIACVGGGSNAIGMFADFINDTSVG
LIGVEPGGHGIETGEHGAPLKHGRVGIYFGMKAPMMQTADGQIEESYSIS
AGLDFPSVGPQHAYLNSIGRADYVSITDDEALEAFKTLCRHEGIIPALES
SHALAHALKMMREQPEKEQLLVVNLSGRGDKDIFTVHDILKARG
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 chain7ku9 Chain B Residue 1003 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7ku9 The internal aldimine form of the wild-type Salmonella typhimurium Tryptophan Synthase with sodium ion at the metal coordination site, two molecules of F6F inhibitor at the enzyme alpha-site and another F6F molecule at the enzyme beta-site at 1.40 Angstrom resolution.
Resolution1.4 Å
Binding residue
(original residue number in PDB)		E109 T110 G111 H115 C170 Y186 L188 T190 F280 F306
Binding residue
(residue number reindexed from 1)		E108 T109 G110 H114 C169 Y185 L187 T189 F279 F305
Annotation score1
Enzymatic activity
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7ku9, PDBe:7ku9, PDBj:7ku9
PDBsum7ku9
PubMed
UniProtP0A2K1|TRPB_SALTY Tryptophan synthase beta chain (Gene Name=trpB)

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