Structure of PDB 7lev Chain B Binding Site BS01

Receptor Information
>7lev Chain B (length=377) 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]
TTLLNPYFGEFGGMYVPQILMPALNQLEEAFVSAQKDPEFQAQFADLLKN
YAGRPTALTKCQNITAGTRTTLYLKREDLLHGGAHKTNQVLGQALLAKRM
GKSEIIAETGAGQHGVASALASALLGLKCRIYMGPNVFRMRLMGAEVLKD
ACNEALRDWSGSYETAHYMLGTAAGPHPYPTIVREFQRMIGEETKAQILD
KEGRLPDAVIACVGGGSNAIGMFADFINDTSVGLIGVEPGGHGIETGEHG
APLKHGRVGIYFGMKAPMMQTADGQIEESYSISAGLDFPSVGPQHAYLNS
IGRADYVSITDDEALEAFKTLCRHEGIIPALESSHALAHALKMMREQPEK
EQLLVVNLSGRGDKDIFTVHDILKARG
Ligand information
Ligand ID0JO
InChIInChI=1S/C11H13N2O7P/c1-6-10(14)9(4-13-7(2)11(15)16)8(3-12-6)5-20-21(17,18)19/h3-4,14H,2,5H2,1H3,(H,15,16)(H2,17,18,19)/b13-4+
InChIKeyBHIGINKEEFZJGX-YIXHJXPBSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=P(O)(O)OCc1cnc(c(O)c1/C=N/C(=C)C(=O)O)C
CACTVS 3.370Cc1ncc(CO[P](O)(O)=O)c(C=NC(=C)C(O)=O)c1O
OpenEye OEToolkits 1.7.6Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(=C)C(=O)O)O
OpenEye OEToolkits 1.7.6Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/C(=C)C(=O)O)O
FormulaC11 H13 N2 O7 P
Name2-{[(E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]amino}prop-2-enoic acid
ChEMBL
DrugBank
ZINCZINC000098207815
PDB chain7lev Chain B Residue 406 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7lev The aminoacrylate form of the wild-type Salmonella typhimurium Tryptophan Synthase in complex with ammonium ion at the metal coordination site at 1.70 Angstrom resolution.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		H86 K87 T110 A112 G113 Q114 H115 T190 G232 G234 S235 N236 G303 E350 S377
Binding residue
(residue number reindexed from 1)		H85 K86 T109 A111 G112 Q113 H114 T172 G214 G216 S217 N218 G285 E332 S359
Annotation score1
Enzymatic activity
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
GO:0042802 identical protein binding
Biological Process
GO:0000162 tryptophan biosynthetic process
GO:0006568 tryptophan metabolic process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7lev, PDBe:7lev, PDBj:7lev
PDBsum7lev
PubMed
UniProtP0A2K1|TRPB_SALTY Tryptophan synthase beta chain (Gene Name=trpB)

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