Structure of PDB 6hf6 Chain C Binding Site BS01

Receptor Information
>6hf6 Chain C (length=166) Species: 70601 (Pyrococcus horikoshii OT3) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKVLFLTANEFEDVELIYPYHRLKEEGHAVYIASFERGTITGKHGYSVKV
DLTFDKVNPAEFDALVLPGGRAPERVRLNAKAVSIARKMFSEGKPVASIC
HGPQILISAGVLRGRKGTSYPGIKDDMINAGVEWVDAEVVVDGNWVSSRV
PADLYAWMREFVKLLK
Ligand information
Ligand ID7MT
InChIInChI=1S/C20H25N5O4.Tb/c26-19(27)17-5-1-3-15(22-17)13-24-9-7-21-8-10-25(12-11-24)14-16-4-2-6-18(23-16)20(28)29;/h1-6,21H,7-14H2,(H,26,27)(H,28,29);/q;+7/p-2
InChIKeyJWLMJALAUZUFRC-UHFFFAOYSA-L
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc2[n+]3c(c1)C(=O)O[Tb]34567[n+]8c(cccc8C(=O)O4)C[N+]59CC[NH+]6CC[N+]7(C2)CC9
CACTVS 3.385O=C1O[Tb]23OC(=O)c4cccc(CN5CCNCCN(CC5)Cc6cccc1[n+]26)[n+]34
FormulaC20 H23 N5 O4 Tb
NameTb-Xo4
ChEMBL
DrugBank
ZINC
PDB chain6hf6 Chain C Residue 201 [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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PDB6hf6 Protein crystal structure determination with the crystallophore, a nucleating and phasing agent.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		A8 N9 F35 E36 R75
Binding residue
(residue number reindexed from 1)		A8 N9 F35 E36 R75
Annotation score1
Enzymatic activity
Enzyme Commision number 3.4.22.-
3.5.1.124: protein deglycase.
Gene Ontology
Molecular Function
GO:0008233 peptidase activity
GO:0036524 protein deglycase activity
Biological Process
GO:0006508 proteolysis
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:6hf6, PDBe:6hf6, PDBj:6hf6
PDBsum6hf6
PubMed31396026
UniProtO59413|DEGLY_PYRHO Deglycase PH1704 (Gene Name=PH1704)

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