Structure of PDB 6dz4 Chain B Binding Site BS01

Receptor Information
>6dz4 Chain B (length=395) 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
SHALAHALKMMREQPEKEQLLVVNLSGRGDKDIFTVHDILKARGE
Ligand information
Ligand IDKOU
InChIInChI=1S/C11H15N2O8P/c1-6-10(15)8(3-13-9(4-14)11(16)17)7(2-12-6)5-21-22(18,19)20/h2-3,9,14-15H,4-5H2,1H3,(H,16,17)(H2,18,19,20)/b13-3+/t9-/m0/s1
InChIKeyZTQZHYMXYBDMIL-BIMOUXMDSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Cc1ncc(CO[P](O)(O)=O)c(C=N[C@@H](CO)C(O)=O)c1O
OpenEye OEToolkits 1.7.0Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/C(CO)C(=O)O)O
OpenEye OEToolkits 1.7.0Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(CO)C(=O)O)O
CACTVS 3.370Cc1ncc(CO[P](O)(O)=O)c(C=N[CH](CO)C(O)=O)c1O
ACDLabs 12.01O=C(O)C(/N=C/c1c(cnc(c1O)C)COP(=O)(O)O)CO
FormulaC11 H15 N2 O8 P
Name(E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-serine
ChEMBL
DrugBank
ZINCZINC000058650511
PDB chain6dz4 Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6dz4 Crystal structure of Salmonella typhimurium Tryptophan Synthase with sodium ion at the metal coordination site and (E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-serine at the beta site
Resolution1.45 Å
Binding residue
(original residue number in PDB)		H86 K87 T110 G111 A112 Q114 H115 T190 G232 G234 S235 N236 G303 D305 E350 S377
Binding residue
(residue number reindexed from 1)		H85 K86 T109 G110 A111 Q113 H114 T189 G231 G233 S234 N235 G302 D304 E349 S376
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) K87 E109 S377
Catalytic site (residue number reindexed from 1) K86 E108 S376
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:6dz4, PDBe:6dz4, PDBj:6dz4
PDBsum6dz4
PubMed
UniProtP0A2K1|TRPB_SALTY Tryptophan synthase beta chain (Gene Name=trpB)

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