Structure of PDB 2clf Chain A Binding Site BS01

Receptor Information
>2clf Chain A (length=253) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MERYENLFAQLNDRREGAFVPFVTLGDPGIEQSLKIIDTLIDAGADALEL
GVPFSDPLADGPTIQNANLRAFAAGVTPAQCFEMLALIREKHPTIPIGLL
MYANLVFNNGIDAFYARCEQVGVDSVLVADVPVEESAPFRQAALRHNIAP
IFICPPNADDDLLRQVASYGRGYTYLLSHHLIEKLKEYHAAPALQGFGIS
SPEQVSAAVRAGAAGAISGSAIVKIIEKNLASPKQMLAELRSFVSAMKAA
SRA
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 chain2clf Chain A Residue 1269 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2clf Synthesis and Characterization of Allosteric Probes of Substrate Channeling in the Tryptophan Synthase Bienzyme Complex.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		E49 A59 L100 A129 I153 Y175 F212 G213 G234 S235
Binding residue
(residue number reindexed from 1)		E49 A59 L100 A129 I153 Y175 F197 G198 G219 S220
Annotation score1
Binding affinityMOAD: Kd=280uM
PDBbind-CN: -logKd/Ki=3.55,Kd=280uM
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:2clf, PDBe:2clf, PDBj:2clf
PDBsum2clf
PubMed17559195
UniProtP00929|TRPA_SALTY Tryptophan synthase alpha chain (Gene Name=trpA)

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