Structure of PDB 1a50 Chain A Binding Site BS01

Receptor Information
>1a50 Chain A (length=260) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ERYENLFAQLNDRREGAFVPFVTLGDPGIEQSLKIIDTLIDAGADALELG
VPFSDPLADGPTIQNANLRAFAAGVTPAQCFEMLALIREKHPTIPIGLLM
YANLVFNNGIDAFYARCEQVGVDSVLVADVPVEESAPFRQAALRHNIAPI
FICPPNADDDLLRQVASYGRGYTYLLSRSGVTGAENHHLIEKLKEYHAAP
ALQGFGISSPEQVSAAVRAGAAGAISGSAIVKIIEKNLASPKQMLAELRS
FVSAMKAASR
Ligand information
Ligand IDFIP
InChIInChI=1S/C11H13FNO4P/c12-9-3-4-11-10(6-9)8(7-13-11)2-1-5-17-18(14,15)16/h3-4,6-7,13H,1-2,5H2,(H2,14,15,16)
InChIKeyYVYGGBFCYXRNKM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc2c(cc1F)c(c[nH]2)CCCOP(=O)(O)O
CACTVS 3.341O[P](O)(=O)OCCCc1c[nH]c2ccc(F)cc12
ACDLabs 10.04Fc1cc2c(cc1)ncc2CCCOP(=O)(O)O
FormulaC11 H13 F N O4 P
Name5-FLUOROINDOLE PROPANOL PHOSPHATE
ChEMBLCHEMBL1160523
DrugBankDB07773
ZINCZINC000003606158
PDB chain1a50 Chain A Residue 270 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1a50 Loop closure and intersubunit communication in tryptophan synthase.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		F22 D60 L100 Y175 T183 F212 G213 G234 S235
Binding residue
(residue number reindexed from 1)		F21 D59 L99 Y174 T182 F205 G206 G227 S228
Annotation score1
Binding affinityMOAD: Kd=0.35uM
PDBbind-CN: -logKd/Ki=6.70,Kd=0.2uM
Enzymatic activity
Catalytic site (original residue number in PDB) E49 D60 Y102 Y173 Y175 T183 S233 G234 S235
Catalytic site (residue number reindexed from 1) E48 D59 Y101 Y172 Y174 T182 S226 G227 S228
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:1a50, PDBe:1a50, PDBj:1a50
PDBsum1a50
PubMed9548921
UniProtP00929|TRPA_SALTY Tryptophan synthase alpha chain (Gene Name=trpA)

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