Structure of PDB 4y6g Chain A Binding Site BS01

Receptor Information
>4y6g Chain A (length=257) 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
IFICPPNADDDLLRQVASYGRGYTYLLSRSGLHHLIEKLKEYHAAPALQG
FGISSPEQVSAAVRAGAAGAISGSAIVKIIEKNLASPKQMLAELRSFVSA
MKAASRA
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 chain4y6g 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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PDB4y6g Visualizing the tunnel in tryptophan synthase with crystallography: Insights into a selective filter for accommodating indole and rejecting water.
Resolution1.65 Å
Binding residue
(original residue number in PDB)		E49 A59 L100 A129 I153 Y175 F212 G234 S235
Binding residue
(residue number reindexed from 1)		E49 A59 L100 A129 I153 Y175 F201 G223 S224
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:4y6g, PDBe:4y6g, PDBj:4y6g
PDBsum4y6g
PubMed26708480
UniProtP00929|TRPA_SALTY Tryptophan synthase alpha chain (Gene Name=trpA)

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