Structure of PDB 7ziy Chain B Binding Site BS01

Receptor Information
>7ziy Chain B (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
RTTDVGRKLIIDQNVFIEGTLPMGVVRPLTEVEMDHYREPFLNPVDREPL
WRFPNELPIAGEPANIVALVEEYMDWLHQSPVPKLLFWGTPGVLIPPAEA
ARLAKSLPNCKAVDIGPGLNLLQEDNPDLIGSEIARWLSTLEI
Ligand information
Ligand IDIYI
InChIInChI=1S/C35H41F3N4O8S/c1-41(2)24-9-12-27-30(21-24)50-31-22-25(42(3)4)10-13-28(31)32(27)29-20-23(8-11-26(29)34(44)45)33(43)39-15-17-49-19-18-48-16-7-5-6-14-40-51(46,47)35(36,37)38/h8-13,20-22,40H,5-7,14-19H2,1-4H3,(H-,39,43,44,45)/p+1
InChIKeyQNUHBXCAJKIQSP-UHFFFAOYSA-O
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN(C)c1ccc2c(c1)OC3=CC(=[N+](C)C)C=CC3=C2c4cc(ccc4C(=O)O)C(=O)NCCOCCOCCCCCNS(=O)(=O)C(F)(F)F
CACTVS 3.385CN(C)c1ccc2c(OC3=CC(C=CC3=C2c4cc(ccc4C(O)=O)C(=O)NCCOCCOCCCCCN[S](=O)(=O)C(F)(F)F)=[N+](C)C)c1
FormulaC35 H42 F3 N4 O8 S
Name[9-[2-carboxy-5-[2-[2-[5-(trifluoromethylsulfonylamino)pentoxy]ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-azanium
ChEMBL
DrugBank
ZINC
PDB chain7ziy Chain A Residue 301 [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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PDB7ziy Exchangeable HaloTag Ligands for Super-Resolution Fluorescence Microscopy.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		P120 W228 Q231 S232 P233
Binding residue
(residue number reindexed from 1)		P118 W226 Q229 S230 P231
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:7ziy, PDBe:7ziy, PDBj:7ziy
PDBsum7ziy
PubMed36716211
UniProtP0A3G3|DHAA_RHOSO Haloalkane dehalogenase (Gene Name=dhaA)

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