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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 ID HF1 InChI InChI=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+ InChIKey UXOYJQMPYTYCMG-ORCRQEGFSA-N SMILES Software SMILES CACTVS 3.341 Oc1ccc(F)cc1SCCC=C[P](O)(O)=O OpenEye OEToolkits 1.5.0 c1cc(c(cc1F)SCCC=CP(=O)(O)O)O ACDLabs 10.04 Fc1cc(SCC/C=C/P(=O)(O)O)c(O)cc1 CACTVS 3.341 Oc1ccc(F)cc1SCC\C=C\[P](O)(O)=O Formula C10 H12 F O4 P S Name 4-(2-HYDROXY-4-FLUOROPHENYLTHIO)-BUTYLPHOSPHONIC ACID ChEMBL DrugBank DB07894 ZINC ZINC000003870978 PDB chain 1c9d Chain A Residue 270 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure Global view Local view Structure summary [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] PDB 1c9d Crystallographic studies of phosphonate-based alpha-reaction transition-state analogues complexed to tryptophan synthase. Resolution 2.3 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 score 1 Binding affinity MOAD: 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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