Structure of PDB 2gj6 Chain E Binding Site BS02

Receptor Information
>2gj6 Chain E (length=243) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GVTQTPKFQVLKTGQSMTLQCAQDMNHEYMSWYRQDPGMGLRLIHYSVGA
GITDQGEVPNGYNVSRSTTEDFPLRLLSAAPSQTSVYFCASRPGLAGGRP
EQYFGPGTRLTVTEDLKNVFPPEVAVFEPSEAEISHTQKATLVCLATGFY
PDHVELSWWVNGKEVHSGVSTDPQPLKEQPALNDSRYALSSRLRVSATFW
QNPRNHFRCQVQFYGLSENDEWTQDRAKPVTQIVSAEAWGRAD
Ligand information
Ligand ID3IB
InChIInChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)
InChIKeyJTEDVYBZBROSJT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OC(=O)CCCc1c[nH]c2ccccc12
OpenEye OEToolkits 1.5.0c1ccc2c(c1)c(c[nH]2)CCCC(=O)O
ACDLabs 10.04O=C(O)CCCc2c1ccccc1nc2
FormulaC12 H13 N O2
Name3-INDOLEBUTYRIC ACID
ChEMBLCHEMBL582878
DrugBankDB02740
ZINCZINC000000057378
PDB chain2gj6 Chain C Residue 10 [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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PDB2gj6 T Cell Receptor Recognition via Cooperative Conformational Plasticity.
Resolution2.56 Å
Binding residue
(original residue number in PDB)		R95 P96 G97 P103
Binding residue
(residue number reindexed from 1)		R92 P93 G94 P100
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:2gj6, PDBe:2gj6, PDBj:2gj6
PDBsum2gj6
PubMed16962135
UniProtP01850|TRBC1_HUMAN T cell receptor beta constant 1 (Gene Name=TRBC1)

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