Structure of PDB 8eh0 Chain A Binding Site BS01

Receptor Information
>8eh0 Chain A (length=385) Species: 2336 (Thermotoga maritima) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GNFGPYGGQNVPEILMGALEELEAAYEGIMKDESFWKEYNDLLRDYAGRP
TPLYFARRLSEKYGARVYLKREDLLHTGAHKINNAIGQVLLAKLMGKTRI
TAGTGAGQHGVATATAAALFGMECVIYMGEEDTIRQKLNVERMKLLGAKV
VPVKSGSRTLKDAIDEALRDWITNLQTTYYVPGSVVGPHPYPIIVRNFQK
VIGEETKKQIPEKEGRLPDYIVACVSGGSNAAGIFYPFIDSGVKLIGVEA
GGEGLETGKHAASLLKGKIGYLHGSKTFVLQDDWGQVQASHSVSAGLDYP
GVGPEHAYWRETGKVLYDAVTDEEALDAFIELSRLEGIIPALESSHALAY
LKKINIKGKVVVVNLSGRGDKDLESVLNHPYVRER
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 chain8eh0 Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8eh0 Towards automated crystallographic structure refinement with phenix.refine.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		H82 K83 T106 G107 A108 Q110 H111 S186 G230 S231 N232 G298 E345 S368 G369
Binding residue
(residue number reindexed from 1)		H80 K81 T104 G105 A106 Q108 H109 S184 G228 S229 N230 G296 E343 S366 G367
Annotation score1
Enzymatic activity
Enzyme Commision number 4.2.1.20: tryptophan synthase.
Gene Ontology
Molecular Function
GO:0004834 tryptophan synthase activity
GO:0016829 lyase activity
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:8eh0, PDBe:8eh0, PDBj:8eh0
PDBsum8eh0
PubMed38744987
UniProtP50909|TRPB1_THEMA Tryptophan synthase beta chain 1 (Gene Name=trpB1)

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