Structure of PDB 3pr2 Chain A Binding Site BS01

Receptor Information
>3pr2 Chain A (length=266) 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
FICPPNADDDLLRQVASYGRGYTYLLSRSGVTGAENRGALPLHHLIEKLK
EYHAAPALQGFGISSPEQVSAAVRAGAAGAISGSAIVKIIEKNLASPKQM
LAELRSFVSAMKAASR
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 chain3pr2 Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3pr2 X-ray and NMR Crystallography in an Enzyme Active Site: The Indoline Quinonoid Intermediate in Tryptophan Synthase.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		F22 L100 L127 A129 Y175 T183 G184 F212 G213 G234 S235
Binding residue
(residue number reindexed from 1)		F21 L99 L126 A128 Y174 T182 G183 F211 G212 G233 S234
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) E49 D60 Y175
Catalytic site (residue number reindexed from 1) E48 D59 Y174
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:3pr2, PDBe:3pr2, PDBj:3pr2
PDBsum3pr2
PubMed21142052
UniProtP00929|TRPA_SALTY Tryptophan synthase alpha chain (Gene Name=trpA)

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