Structure of PDB 6xt0 Chain B Binding Site BS01

Receptor Information
>6xt0 Chain B (length=396) 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
GKSEIIAETGAGQHGVASALASALLGLKCRIYMGAKDVERQSPNVFRMRL
MGAEVIPVHSGSATLKDACNEALRDWSGSYETAHYMLGTAAGPHPYPTIV
REFQRMIGEETKAQILDKEGRLPDAVIACVGGGSNAIGMFADFINDTSVG
LIGVEPGGHGIETGEHGAPLKHGRVGIYFGMKAPMMQTADGQIEESYSIS
AGLDFPSVGPQHAYLNSIGRADYVSITDDEALEAFKTLCRHEGIIPALES
SHALAHALKMMREQPEKEQLLVVNLSGRGDKDIFTVHDILKARGEI
Ligand information
Ligand IDX9D
InChIInChI=1S/C19H20N3O9P/c1-10-16(23)12(11(7-20-10)9-31-32(28,29)30)8-21-15(17(24)25)6-19(27)13-4-2-3-5-14(13)22-18(19)26/h2-5,7-8,21,23,27H,6,9H2,1H3,(H,22,26)(H,24,25)(H2,28,29,30)/b21-8+/t19-/m1/s1
InChIKeyKVWUPOTUZSGNFK-JWWNMXMMSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1[nH+]cc(CO[P](O)(O)=O)c(C=[NH+][C-](C[C]2(O)C(=O)Nc3ccccc23)C(O)=O)c1[O-]
ACDLabs 12.01C(c1c[nH+]c(c(c1[C@H]=[NH+][C-](CC3(O)c2ccccc2NC3=O)C(O)=O)[O-])C)OP(O)(=O)O
OpenEye OEToolkits 2.0.7Cc1c(c(c(c[nH+]1)COP(=O)(O)O)C=[NH+][C-](CC2(c3ccccc3NC2=O)O)C(=O)O)[O-]
CACTVS 3.385Cc1[nH+]cc(CO[P](O)(O)=O)c(C=[NH+][C-](C[C@]2(O)C(=O)Nc3ccccc23)C(O)=O)c1[O-]
OpenEye OEToolkits 2.0.7Cc1c(c(c(c[nH+]1)COP(=O)(O)O)/C=[NH+]/[C@@-](C[C@]2(c3ccccc3NC2=O)O)C(=O)O)[O-]
FormulaC19 H20 N3 O9 P
Name4-[(E)-({1-carboxy-2-[(3R)-3-hydroxy-2-oxo-2,3-dihydro-1H-indol-3-yl]ethan-1-id-1-yl}iminio)methyl]-2-methyl-5-[(phosphonooxy)methyl]pyridin-1-ium-3-olate
ChEMBL
DrugBank
ZINC
PDB chain6xt0 Chain B Residue 400 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6xt0 Structural Basis of the Stereochemistry of Inhibition of Tryptophan Synthase by Tryptophan and Derivatives.
Resolution1.37 Å
Binding residue
(original residue number in PDB)		H86 K87 E109 T110 G111 Q114 H115 L166 T190 G232 G233 G234 S235 N236 G303 F306 E350 S377 G378
Binding residue
(residue number reindexed from 1)		H85 K86 E108 T109 G110 Q113 H114 L165 T189 G231 G232 G233 S234 N235 G302 F305 E349 S376 G377
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
View graph for
Cellular Component
External links
PDB RCSB:6xt0, PDBe:6xt0, PDBj:6xt0
PDBsum6xt0
PubMed33428374
UniProtP0A2K1|TRPB_SALTY Tryptophan synthase beta chain (Gene Name=trpB)

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