Structure of PDB 4xug Chain A Binding Site BS01

Receptor Information
>4xug Chain A (length=267) 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]
MERYENLFAQLNDRREGAFVPFVTLGDPGIEQSLKIIDTLIDAGADALEL
GVPFSDPLADGPTIQNANLRAFAAGVTPAQCFEMLALIREKHPTIPIGLL
MYANLVFNNGIDAFYARCEQVGVDSVLVADVPVEESAPFRQAALRHNIAP
IFICPPNADDDLLRQVASYGRGYTYLLSRSGVTGAENRGALPLHHLIEKL
KEYHAAPALQGFGISSPEQVSAAVRAGAAGAISGSAIVKIIEKNLASPKQ
MLAELRSFVSAMKAASR
Ligand information
Ligand IDF9F
InChIInChI=1S/C9H11F3NO7PS/c10-9(11,12)20-7-1-3-8(4-2-7)22(17,18)13-5-6-19-21(14,15)16/h1-4,13H,5-6H2,(H2,14,15,16)
InChIKeyJDDKDMFCTOZVCJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341O[P](O)(=O)OCCN[S](=O)(=O)c1ccc(OC(F)(F)F)cc1
ACDLabs 10.04FC(F)(F)Oc1ccc(cc1)S(=O)(=O)NCCOP(=O)(O)O
OpenEye OEToolkits 1.5.0c1cc(ccc1OC(F)(F)F)S(=O)(=O)NCCOP(=O)(O)O
FormulaC9 H11 F3 N O7 P S
Name2-({[4-(TRIFLUOROMETHOXY)PHENYL]SULFONYL}AMINO)ETHYL DIHYDROGEN PHOSPHATE;
N-(4'-TRIFLUOROMETHOXYBENZENESULFONYL)-2-AMINO-1-ETHYLPHOSPHATE, F9
ChEMBL
DrugBankDB07748
ZINCZINC000016051904
PDB chain4xug Chain A Residue 300 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4xug Crystal structure of Tryptophan Synthase from Salmonella typhimurium in complex with 2-({[4-(Trifluoromethoxy)Phenyl]Sulfonyl}Amino)Ethyl Dihydrogen Phosphate (F9F) inhibitor in the alpha site and ammonium ion in the metal coordination site.
Resolution1.65 Å
Binding residue
(original residue number in PDB)		F22 A59 L100 L127 A129 I153 Y175 T183 G184 F212 G213 G234 S235
Binding residue
(residue number reindexed from 1)		F22 A59 L100 L127 A129 I153 Y175 T183 G184 F212 G213 G234 S235
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) E49 D60 Y175
Catalytic site (residue number reindexed from 1) E49 D60 Y175
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
Biological Process
GO:0000162 tryptophan biosynthetic process
GO:0006568 tryptophan metabolic process
Cellular Component
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4xug, PDBe:4xug, PDBj:4xug
PDBsum4xug
PubMed
UniProtP00929|TRPA_SALTY Tryptophan synthase alpha chain (Gene Name=trpA)

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