Structure of PDB 6xe3 Chain B Binding Site BS01

Receptor Information
>6xe3 Chain B (length=396) Species: 99287 (Salmonella enterica subsp. enterica serovar Typhimurium str. LT2) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TTLLNPYFGEFGGMYVPQILMPALNQLEEAFVSAQKDPEFQAQFADLLKN
YAGRPTALTKCQNITAGTRTTLYLKREDLLHGGAHKTNQVLGQALLAKRM
GKSEIIAETGAGQHGVASALASALLGLKCRIYMGAKDVERQSPNVFRMRL
MGAEVIPVHSGSATLKDACNEALRDWSGSYETAHYMLGTAAGPHPYPTIV
REFQRMIGEETKAQILDKEGRLPDAVIACVGGGSNAIGMFADFINDTSVG
LIGVEPGGHGIETGEHGAPLKHGRVGIYFGMKAPMMQTADGQIEESYSIS
AGLDFPSVGPQHAYLNSIGRADYVSITDDEALEAFKTLCRHEGIIPALES
SHALAHALKMMREQPEKEQLLVVNLAGRGDKDIFTVHDILKARGEI
Ligand information
Ligand ID1D0
InChIInChI=1S/C17H20N3O8P/c1-10-16(22)12(11(6-18-10)9-28-29(25,26)27)7-19-14(17(23)24)8-20-13-4-2-3-5-15(13)21/h2-6,20-22H,7-9H2,1H3,(H,23,24)(H2,25,26,27)/b19-14+
InChIKeyMKNJFLJOSVXALN-XMHGGMMESA-N
SMILES
SoftwareSMILES
CACTVS 3.370Cc1ncc(CO[P](O)(O)=O)c(CN=C(CNc2ccccc2O)C(O)=O)c1O
ACDLabs 12.01O=C(O)/C(=N/Cc1c(cnc(c1O)C)COP(=O)(O)O)CNc2ccccc2O
OpenEye OEToolkits 1.7.6Cc1c(c(c(cn1)COP(=O)(O)O)CN=C(CNc2ccccc2O)C(=O)O)O
OpenEye OEToolkits 1.7.6Cc1c(c(c(cn1)COP(=O)(O)O)C/N=C(\CNc2ccccc2O)/C(=O)O)O
FormulaC17 H20 N3 O8 P
Name(2E)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)imino]-3-[(2-hydroxyphenyl)amino]propanoic acid
ChEMBL
DrugBank
ZINCZINC000098207946
PDB chain6xe3 Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6xe3 Salmonella typhimurium Tryptophan Synthase beta-S377A mutant in complex with inhibitor F9 at the enzyme alpha-site, cesium ion at the metal coordination site and carbanion III E(C3) at the enzyme beta-site.
Resolution1.55 Å
Binding residue
(original residue number in PDB)		H86 K87 E109 T110 Q114 H115 T190 G232 G234 S235 N236 G303 F306 E350
Binding residue
(residue number reindexed from 1)		H85 K86 E108 T109 Q113 H114 T189 G231 G233 S234 N235 G302 F305 E349
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:6xe3, PDBe:6xe3, PDBj:6xe3
PDBsum6xe3
PubMed
UniProtP0A2K1|TRPB_SALTY Tryptophan synthase beta chain (Gene Name=trpB)

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