Structure of PDB 7zix Chain A Binding Site BS01

Receptor Information
>7zix Chain A (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 IDIYU
InChIInChI=1S/C34H42N4O8S/c1-37(2)24-9-12-27-30(21-24)46-31-22-25(38(3)4)10-13-28(31)32(27)29-20-23(8-11-26(29)34(40)41)33(39)35-15-17-45-19-18-44-16-7-6-14-36-47(5,42)43/h8-13,20-22,36H,6-7,14-19H2,1-5H3,(H-,35,39,40,41)/p+1
InChIKeyDSUCSFUEKBFNJW-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)NCCOCCOCCCCNS(=O)(=O)C
CACTVS 3.385CN(C)c1ccc2c(OC3=CC(C=CC3=C2c4cc(ccc4C(O)=O)C(=O)NCCOCCOCCCCN[S](C)(=O)=O)=[N+](C)C)c1
FormulaC34 H43 N4 O8 S
Name[9-[2-carboxy-5-[2-[2-[4-(methylsulfonylamino)butoxy]ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-azanium
ChEMBL
DrugBank
ZINC
PDB chain7zix Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7zix X-ray structure of the haloalkane dehalogenase HaloTag7 bound to a butylmethanesulfonamide tetramethylrhodamine ligand (HSAm(4)-TMR)
Resolution2.39 Å
Binding residue
(original residue number in PDB)		N41 D106 W107 A145 T148 F149 Q165 E170 G171 T172 M175 L209 V245 N272
Binding residue
(residue number reindexed from 1)		N39 D104 W105 A143 T146 F147 Q163 E168 G169 T170 M173 L207 V243 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
View graph for
Biological Process
External links
PDB RCSB:7zix, PDBe:7zix, PDBj:7zix
PDBsum7zix
PubMed
UniProtP0A3G3|DHAA_RHOSO Haloalkane dehalogenase (Gene Name=dhaA)

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