Structure of PDB 7mt5 Chain A Binding Site BS01

Receptor Information
>7mt5 Chain A (length=264) 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]
ERYENLFAQLNDRREGAFVPFVTLGDPGIEQSLKIIDTLIDAGADALELG
VPFSDPLADGPTIQNANLRAFAAGVTPAQCFEMLALIREKHPTIPIGLLM
YANLVFNNGIDAFYARCEQVGVDSVLVADVPVEESAPFRQAALRHNIAPI
FICPPNADDDLLRQVASYGRGYTYLLSRSGVTGAENRGLHHLIEKLKEYH
AAPALQGFGISSPEQVSAAVRAGAAGAISGSAIVKIIEKNLASPKQMLAE
LRSFVSAMKAASRA
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 chain7mt5 Chain A Residue 400 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7mt5 Imaging active site chemistry and protonation states: NMR crystallography of the tryptophan synthase alpha-aminoacrylate intermediate.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		F22 L100 L127 A129 I153 Y175 T183 G184 F212 G213 G234 S235
Binding residue
(residue number reindexed from 1)		F21 L99 L126 A128 I152 Y174 T182 G183 F208 G209 G230 S231
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
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:7mt5, PDBe:7mt5, PDBj:7mt5
PDBsum7mt5
PubMed34996869
UniProtP00929|TRPA_SALTY Tryptophan synthase alpha chain (Gene Name=trpA)

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