Structure of PDB 7lvx Chain A Binding Site BS01

Receptor Information
>7lvx Chain A (length=267) 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]
MERYENLFAQLNDRREGAFVPFVTLGDPGIEQSLKIIDTLIDAGADALEL
GVPFSDPLADGPTIQNANLRAFAAGVTPAQCFEMLALIREKHPTIPIGLL
MYANLVFNNGIDAFYARCEQVGVDSVLVADVPVEESAPFRQAALRHNIAP
IFICPPNADDDLLRQVASYGRGYTYLLSRSGVTGAENRGAPLHHLIEKLK
EYHAAPALQGFGISSPEQVSAAVRAGAAGAISGSAIVKIIEKNLASPKQM
LAELRSFVSAMKAASRA
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 chain7lvx Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7lvx The internal aldimine form of the wild-type Salmonella Typhimurium Tryptophan Synthase in complex with N-(4'-trifluoromethoxybenzenesulfonyl)-2-amino-1-ethylphosphate (F9F) at the enzyme alpha-site and cesium ion at the metal coordination site at 1.55 Angstrom resolution.
Resolution1.55 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 F211 G212 G233 S234
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:7lvx, PDBe:7lvx, PDBj:7lvx
PDBsum7lvx
PubMed
UniProtP00929|TRPA_SALTY Tryptophan synthase alpha chain (Gene Name=trpA)

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