Structure of PDB 1c9d Chain A Binding Site BS01

Receptor Information
>1c9d Chain A (length=264) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ERYENLFAQLNDRREGAFVPFVTLGDPGIEQSLKIIDTLIDAGADALELG
VPFSDPLADGPTIQNANLRAFAAGVTPAQCFEMLALIREKHPTIPIGLLM
YANLVFNNGIDAFYARCEQVGVDSVLVADVPVEESAPFRQAALRHNIAPI
FICPPNADDDLLRQVASYGRGYTYLLSRSGVTGAENRGPLHHLIEKLKEY
HAAPALQGFGISSPEQVSAAVRAGAAGAISGSAIVKIIEKNLASPKQMLA
ELRSFVSAMKAASR
Ligand information
Ligand IDHF1
InChIInChI=1S/C10H12FO4PS/c11-8-3-4-9(12)10(7-8)17-6-2-1-5-16(13,14)15/h1,3-5,7,12H,2,6H2,(H2,13,14,15)/b5-1+
InChIKeyUXOYJQMPYTYCMG-ORCRQEGFSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Oc1ccc(F)cc1SCCC=C[P](O)(O)=O
OpenEye OEToolkits 1.5.0c1cc(c(cc1F)SCCC=CP(=O)(O)O)O
ACDLabs 10.04Fc1cc(SCC/C=C/P(=O)(O)O)c(O)cc1
CACTVS 3.341Oc1ccc(F)cc1SCC\C=C\[P](O)(O)=O
FormulaC10 H12 F O4 P S
Name4-(2-HYDROXY-4-FLUOROPHENYLTHIO)-BUTYLPHOSPHONIC ACID
ChEMBL
DrugBankDB07894
ZINCZINC000003870978
PDB chain1c9d 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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PDB1c9d Crystallographic studies of phosphonate-based alpha-reaction transition-state analogues complexed to tryptophan synthase.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		D60 L100 Y175 T183 G184 F212 G234 S235
Binding residue
(residue number reindexed from 1)		D59 L99 Y174 T182 G183 F209 G231 S232
Annotation score1
Binding affinityMOAD: ic50=499nM
PDBbind-CN: -logKd/Ki=6.30,IC50=499nM
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:1c9d, PDBe:1c9d, PDBj:1c9d
PDBsum1c9d
PubMed10504236
UniProtP00929|TRPA_SALTY Tryptophan synthase alpha chain (Gene Name=trpA)

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