Structure of PDB 7pcx Chain F Binding Site BS02

Receptor Information
>7pcx Chain F (length=293) Species: 1831 (Rhodococcus sp. (in: high G+C Gram-positive bacteria)) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GIGTGFPFDPHYVEVLGERMHYVDVGPRDGTPVLFLHGNPTSSYVWRNII
PHVAPTHRCIAPDLIGMGKSDKPDLGYFFDDHVRFMDAFIEALGLEEVVL
VIHDWGSALGFHWAKRNPERVKGIAFMEFIRPIPTWDEWPEFARETFQAF
RTTDVGRKLIIDWNVFIEGTLPMGVVRPLTEVEMDHYREPFLNPVDREPL
WRFPNELPIAGEPANIVALVEEYMDWLHQSPVPKLLFWGTPGVLIPPAEA
ARLAKSLPNCKAVDIGPGLNLLQEDNPDLIGSEIARWLSTLEI
Ligand information
Ligand IDOEH
InChIInChI=1S/C35H42ClN3O6/c1-38(2)25-10-13-28-31(22-25)45-32-23-26(39(3)4)11-14-29(32)33(28)30-21-24(9-12-27(30)35(41)42)34(40)37-16-18-44-20-19-43-17-8-6-5-7-15-36/h9-14,21-23H,5-8,15-20H2,1-4H3,(H-,37,40,41,42)/p+1
InChIKeyYORHEDWUCXZZLS-UHFFFAOYSA-O
SMILES
SoftwareSMILES
CACTVS 3.385CN(C)c1ccc2c(OC3=CC(C=CC3=C2c4cc(ccc4C(O)=O)C(=O)NCCOCCOCCCCCCCl)=[N+](C)C)c1
OpenEye OEToolkits 2.0.7CN(C)c1ccc2c(c1)OC3=CC(=[N+](C)C)C=CC3=C2c4cc(ccc4C(=O)O)C(=O)NCCOCCOCCCCCCCl
FormulaC35 H43 Cl N3 O6
Name[9-[2-carboxy-5-[2-[2-(6-chloranylhexoxy)ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-azanium
ChEMBL
DrugBank
ZINC
PDB chain7pcx Chain F Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7pcx Engineered HaloTag variants for fluorescence lifetime multiplexing.
Resolution1.4 Å
Binding residue
(original residue number in PDB)		D106 A145 T148 L161 W165 V167 E170 G171 T172 M175 N272
Binding residue
(residue number reindexed from 1)		D104 A143 T146 L159 W163 V165 E168 G169 T170 M173 N270
Annotation score1
Enzymatic activity
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

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:7pcx, PDBe:7pcx, PDBj:7pcx
PDBsum7pcx
PubMed34916672
UniProtP0A3G3|DHAA_RHOSO Haloalkane dehalogenase (Gene Name=dhaA)

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