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Structure of PDB 5uxz Chain A Binding Site BS01

Receptor Information
>5uxz Chain A (length=290) Species: 1829 (Rhodococcus rhodochrous) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IGTGFPFDPHYVEVLGERMHYVDVGPRDGTPVLFLHGNPTSSYVWRNIIP
HVAPTHRCIAPDLIGMGKSDKPDLGYFFDDHVRFMDAFIEALGLEEVVLV
IHDWGSALGFHWAKRNPERVKGIAFMEFIRPIPTWDEWPEFARETFQAFR
TTDVGRKLIIDQNVFIEGTLPMGVVRPLTEVEMDHYREPFLNPVDREPLW
RFPNELPIAGEPANIVALVEEYMDWLHQSPVPKLLFWGTPGVLIPPAEAA
RLAKSLPNCKAVDIGPGLNLLQEDNPDLIGSEIARWLSTL
Ligand information
Ligand ID8PM
InChIInChI=1S/C17H27N5O3S2/c1-5-6-7-8-11-18-15(23)12-22(4)27(24,25)14-10-9-13(21(2)3)16-17(14)20-26-19-16/h9-10H,5-8,11-12H2,1-4H3,(H,18,23)
InChIKeyYUOVTFFLGDNVBD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCCCCCNC(=O)CN(C)S(=O)(=O)c1ccc(c2c1nsn2)N(C)C
ACDLabs 12.01c1(c2c(c(N(C)C)cc1)nsn2)S(=O)(N(C)CC(NCCCCCC)=O)=O
CACTVS 3.385CCCCCCNC(=O)CN(C)[S](=O)(=O)c1ccc(N(C)C)c2nsnc12
FormulaC17 H27 N5 O3 S2
NameN~2~-{[7-(dimethylamino)-2,1,3-benzothiadiazol-4-yl]sulfonyl}-N-hexyl-N~2~-methylglycinamide
ChEMBL
DrugBank
ZINCZINC000584905517
PDB chain5uxz 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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PDB5uxz The Cation-pi Interaction Enables a Halo-Tag Fluorogenic Probe for Fast No-Wash Live Cell Imaging and Gel-Free Protein Quantification.
Resolution1.92 Å
Binding residue
(original residue number in PDB)		N41 D106 W141 A145 F149 T172 M175 G176 V245 N272
Binding residue
(residue number reindexed from 1)		N38 D103 W138 A142 F146 T169 M172 G173 V242 N269
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) N41 D106 W107 E130 W141 T148 P206 G244 N272
Catalytic site (residue number reindexed from 1) N38 D103 W104 E127 W138 T145 P203 G241 N269
Enzyme Commision number 3.8.1.5: haloalkane dehalogenase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0016787 hydrolase activity
GO:0018786 haloalkane dehalogenase activity
Biological Process
GO:0009636 response to toxic substance

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Molecular Function
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Biological Process
External links
PDB RCSB:5uxz, PDBe:5uxz, PDBj:5uxz
PDBsum5uxz
PubMed28221782
UniProtP0A3G2|DHAA_RHORH Haloalkane dehalogenase (Gene Name=dhaA)

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