Structure of PDB 1yxw Chain A Binding Site BS02

Receptor Information
>1yxw Chain A (length=441) Species: 1513 (Clostridium tetani) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EDIDVILKKSTILNLDINNDIISDISGFNSSVITYPDAQLVPGINGKAIH
LVNNESSEVIVHKAMDIEYNDMFNNFTVSFWLRVPKVSASHLEQYGTNEY
SIISSMKKHSLSIGSGWSVSLKGNNLIWTLKDSAGEVRQITFRDLPDKFN
AYLANKWVFITITNDRLSSANLYINGVLMGSAEITGLGAIREDNNITLKL
DRCNNNNQYVSIDKFRIFCKALNPKEIEKLYTSYLSITFLRDFWGNPLRY
DTEYYLIPVASSSKDVQLKNITDYMYLTNAPSYTNGKLNIYYRRLYNGLK
FIIKRYTPNNEIDSFVKSGDFIKLYVSYNNNEHIVGYPKDGNAFNNLDRI
LRVGYNAPGIPLYKKMEAVKLRDLKTYSVQLKLYDDKNASLGLVGTHNGQ
IGNDPNRDILIASNWYFNHLKDKILGCDWYFVPTDEGWTND
Ligand information
Ligand IDTRP
InChIInChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1
InChIKeyQIVBCDIJIAJPQS-VIFPVBQESA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)C(N)Cc2c1ccccc1nc2
OpenEye OEToolkits 1.5.0c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)N
OpenEye OEToolkits 1.5.0c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)N
CACTVS 3.341N[CH](Cc1c[nH]c2ccccc12)C(O)=O
CACTVS 3.341N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
FormulaC11 H12 N2 O2
NameTRYPTOPHAN
ChEMBLCHEMBL54976
DrugBankDB00150
ZINCZINC000000083315
PDB chain1yxw Chain A Residue 5294 [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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PDB1yxw Common binding site for disialyllactose and tri-peptide in C-fragment of tetanus neurotoxin
Resolution2.2 Å
Binding residue
(original residue number in PDB)		K1143 D1147 Y1148 R1226 I1275
Binding residue
(residue number reindexed from 1)		K269 D273 Y274 R352 I401
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) A922 K996
Catalytic site (residue number reindexed from 1) A48 K122
Enzyme Commision number 3.4.24.68: tentoxilysin.
Gene Ontology
Cellular Component
GO:0005576 extracellular region

View graph for
Cellular Component
External links
PDB RCSB:1yxw, PDBe:1yxw, PDBj:1yxw
PDBsum1yxw
PubMed16104015
UniProtP04958|TETX_CLOTE Tetanus toxin (Gene Name=tetX)

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